{"meta":{"page":1,"per_page":50,"max_per_page":100,"total":43,"total_is_capped":false,"direct_labels_cover":0,"predictions_cover":43,"direct_label_status":"direct model label, unvalidated","prediction_status":"machine_predicted_unvalidated (Codex and Gemma teacher distillation)","score_status":"score_only:v0-immature-baseline (scores rank; they never assert a category)","snapshot":{"source":"OpenAlex, pinned release, all 482 partitions","release":"2026-06-24","frame_built":"2026-07-12","author_layer_release":"2026-06-26"},"query_hash":"3fcda87fcf57","filters":{"venue":"Computational and Theoretical Chemistry"}},"results":[{"id":"W2039839635","doi":"10.1016/j.comptc.2012.07.014","title":"Non-covalent interaction via the reduced density gradient: Independent atom model vs experimental multipolar electron densities","year":2012,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":305,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"","funders":"Danmarks Grundforskningsfond; CMC Microsystems","keywords":"Chemistry; Electron density; Atom (system on chip); Density gradient; Covalent bond; Diffraction; Density functional theory; Range (aeronautics); Work (physics); Molecular physics; Electron; Statistical physics; Chemical physics; Crystallography; Computational chemistry; Quantum mechanics; Physics","authors":[{"name":"Gabriele Saleh","is_ca":false},{"name":"Carlo Gatti","is_ca":false},{"name":"Leonardo Lo Presti","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.007471885394241939,"gpt":0.247005658625024,"spread":0.2395337732307821,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00009750848,0.0001898825,0.0001359924,0.00001920504,0.0002709822,0.00005399629,0.0001104864,0.0001084586,0.0002603731],"category_scores_gemma":[0.00001620589,0.0001550687,0.0001349732,0.00004827199,0.0003495736,0.0001100907,0.0001026074,0.0003615546,0.0000056125],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00008626706,"about_ca_system_score_gemma":0.00002445519,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000007679994,"about_ca_topic_score_gemma":4.1613e-7,"domain_scores_codex":[0.9990054,0.00001672015,0.0002065287,0.0002402558,0.0002469121,0.0002841919],"domain_scores_gemma":[0.9994336,0.0001151991,0.0000700183,0.0001555207,0.00007142774,0.0001542029],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0002980324,0.000441639,0.0005548596,0.00006750163,0.0001196454,0.000005310795,0.001060208,0.001975579,0.9539894,0.04126703,0.00007941183,0.0001413397],"study_design_scores_gemma":[0.0004410781,0.00001599757,0.0003988685,0.00003443499,0.0000609013,0.0003707755,0.0006399034,0.09174282,0.8930018,0.01279044,0.0002481265,0.0002548738],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9865081,0.0002118147,0.01058465,0.0001389533,0.00007912339,0.00006387708,0.00001440859,0.00004300366,0.002356085],"genre_scores_gemma":[0.9991382,0.000006993764,0.000314874,0.0001214945,0.0001712355,0.00003216272,0.0001209441,0.00001696786,0.00007706983],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.08976725,"threshold_uncertainty_score":0.6323518,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2121788969","doi":"10.1016/j.comptc.2014.09.028","title":"Six questions on topology in theoretical chemistry","year":2014,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"History and advancements in chemistry","field":"Chemistry","cited_by":127,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Dalhousie University; McMaster University","funders":"Engineering and Physical Sciences Research Council","keywords":"Topology (electrical circuits); Computer science; Mathematics; Combinatorics","authors":[{"name":"Paul Ayers","is_ca":true},{"name":"Russell J. Boyd","is_ca":true},{"name":"Patrick Bultinck","is_ca":false},{"name":"Michel Caffarel","is_ca":false},{"name":"Ramon Carbó‐Dorca","is_ca":false},{"name":"Mauro Causà","is_ca":false},{"name":"Jerzy Ciosłowski","is_ca":false},{"name":"Julia Contreras‐García","is_ca":false},{"name":"David L. Cooper","is_ca":false},{"name":"Philip Coppens","is_ca":false},{"name":"Carlo Gatti","is_ca":false},{"name":"Simon Grabowsky","is_ca":false},{"name":"Paolo Lazzeretti","is_ca":false},{"name":"Piero Macchi","is_ca":false},{"name":"Ángel Martín Pendás","is_ca":false},{"name":"Paul L. A. Popelier","is_ca":false},{"name":"Klaus Ruedenberg","is_ca":false},{"name":"Henry S. Rzepa","is_ca":false},{"name":"Andreas Savin","is_ca":false},{"name":"Alexander F. Sax","is_ca":false},{"name":"W. H. Eugen Schwarz","is_ca":false},{"name":"Shant Shahbazian","is_ca":false},{"name":"Bernard Silvi","is_ca":false},{"name":"Miquel Solà","is_ca":false},{"name":"Vladimir G. Tsirelson","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.004802658699525088,"gpt":0.2445504395322833,"spread":0.2397477808327582,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0002033874,0.0002851864,0.0002864911,0.0000160221,0.000148185,0.00003017196,0.0002515924,0.0002924587,0.009977178],"category_scores_gemma":[0.0005341687,0.0002792497,0.00007582194,0.00008666007,0.002050952,0.00003998799,0.0001067518,0.0005814994,0.00003490699],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00009885065,"about_ca_system_score_gemma":0.00005076063,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":6.933718e-7,"about_ca_topic_score_gemma":9.182187e-8,"domain_scores_codex":[0.9983773,0.00002898384,0.0003785858,0.0005722019,0.0002735379,0.0003693526],"domain_scores_gemma":[0.9985542,0.0007931755,0.00007192135,0.0002876082,0.00005655318,0.0002365823],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0001211892,0.0003038033,0.0004521373,0.0003124865,0.00001961463,0.00002198185,0.0000524434,0.000999408,0.04718158,0.9484873,0.00008903504,0.001959019],"study_design_scores_gemma":[0.001458731,0.00002679711,0.0000936484,0.0002212066,0.00002593244,0.0001112964,0.00009430922,0.01294973,0.1459945,0.830686,0.007745745,0.0005920541],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6687481,0.00008813067,0.001474583,0.0007421626,0.00005424118,0.00003538644,0.00003568958,0.0001017169,0.3287199],"genre_scores_gemma":[0.9975612,0.00001142766,0.0007275802,0.000316957,0.0003132664,0.00002809617,0.0001311399,0.0000255985,0.0008847646],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.328813,"threshold_uncertainty_score":0.999966,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2616797592","doi":"10.1016/j.comptc.2017.05.010","title":"Strategies for extending geminal-based wavefunctions: Open shells and beyond","year":2017,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Quantum Information and Cryptography","field":"Computer Science","cited_by":42,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"McMaster University; Université Laval","funders":"Natural Sciences and Engineering Research Council of Canada; Fonds Wetenschappelijk Onderzoek; Canada Research Chairs; Compute Canada","keywords":"Geminal; Wave function; Chemistry; Simplicity; Symmetry (geometry); Theoretical physics; Quantum mechanics; Physics; Mathematics; Geometry; Stereochemistry","authors":[{"name":"Paul A. Johnson","is_ca":true},{"name":"Peter A. Limacher","is_ca":false},{"name":"Taewon D. Kim","is_ca":true},{"name":"M. G. Richer","is_ca":true},{"name":"Ramón Alain Miranda‐Quintana","is_ca":true},{"name":"Farnaz Heidar‐Zadeh","is_ca":true},{"name":"Paul W. Ayers","is_ca":true},{"name":"Patrick Bultinck","is_ca":false},{"name":"Stijn De Baerdemacker","is_ca":false},{"name":"Dimitri Van Neck","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.015132115373884,"gpt":0.28477194448611,"spread":0.269639829112226,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["scholarly_communication"],"consensus_categories":[],"category_scores_codex":[0.0001948651,0.00009378575,0.000100133,0.00001965336,0.0005859919,0.001386896,0.0004730862,0.00004513183,0.00005709584],"category_scores_gemma":[0.00005016848,0.00008172204,0.00003320685,0.00003254195,0.0004684801,0.000572069,0.0002333753,0.00006338312,0.00000225643],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000005462119,"about_ca_system_score_gemma":0.00007211158,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":9.063838e-7,"about_ca_topic_score_gemma":6.245858e-8,"domain_scores_codex":[0.9994127,0.000007450955,0.0001410363,0.0002030997,0.000111375,0.0001243843],"domain_scores_gemma":[0.9993221,0.0002199184,0.00007827099,0.000195397,0.00008541041,0.00009893794],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.00001369252,0.00001720283,0.00004684441,0.00004910854,0.000007652639,8.080824e-7,0.00004597832,0.00009980846,0.0001292851,0.9936021,0.0001453051,0.005842193],"study_design_scores_gemma":[0.0004165166,0.00002182304,0.0006275279,0.00001585355,0.000004974555,0.00001104363,0.0000838092,0.2836016,0.0007540197,0.7137916,0.000571798,0.00009940172],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.0243374,0.00006862402,0.9382652,0.001867987,0.00005987993,0.000144351,0.00001528808,0.00003791651,0.03520337],"genre_scores_gemma":[0.9598859,0.000004336584,0.03963563,0.0003710453,0.00003050981,0.00002509275,0.00001817314,0.000003508228,0.00002582442],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.9355485,"threshold_uncertainty_score":0.9996498,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2768813227","doi":"10.1016/j.comptc.2017.11.018","title":"Molecules as networks: A localization-delocalization matrices approach","year":2017,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":29,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Université Laval; Dalhousie University; Saint Mary's University; Mount Saint Vincent University","funders":"Mount Saint Vincent University","keywords":"Delocalized electron; Chemistry; Atoms in molecules; Molecule; Electron localization function; Atom (system on chip); Molecular graph; Aromaticity; Chemical physics; Computational chemistry; Electron; Quantum mechanics; Graph; Physics; Mathematics; Combinatorics","authors":[{"name":"Chérif F. Matta","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.008187974291858142,"gpt":0.267046700652379,"spread":0.2588587263605209,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003065736,0.0001761199,0.0001661932,0.00002985559,0.0005924305,0.0007354841,0.0007586522,0.00009642027,0.00003968612],"category_scores_gemma":[0.0003272216,0.000164977,0.00005705511,0.0001250895,0.0005842171,0.0003927118,0.0004964255,0.0001287277,0.000009948943],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002441554,"about_ca_system_score_gemma":0.00008612633,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00000388595,"about_ca_topic_score_gemma":4.253064e-8,"domain_scores_codex":[0.9986359,0.00007331053,0.0002443012,0.0004767717,0.0003658893,0.0002037565],"domain_scores_gemma":[0.998791,0.0003294863,0.0001528543,0.0003839667,0.0001787896,0.0001639327],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.000006658958,0.00003656123,0.000159263,0.00002593804,0.00001189736,0.000004251134,0.00003416093,0.3603993,0.000005723746,0.6364585,0.00004136212,0.0028164],"study_design_scores_gemma":[0.0001567322,0.000006879466,0.0005601255,0.00001341501,0.000005535854,0.00003861304,0.000007193126,0.5781898,0.0000860479,0.4207529,0.0000641496,0.0001186978],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.007507849,0.000228596,0.9763871,0.0006044769,0.0000712092,0.0000899646,0.000003519647,0.00009512845,0.0150121],"genre_scores_gemma":[0.9287652,0.00002241437,0.07065991,0.0003086996,0.0001196709,0.00001438831,0.00005759613,0.00001176499,0.00004032026],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.9212574,"threshold_uncertainty_score":0.7092291,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2020668602","doi":"10.1016/j.comptc.2014.08.022","title":"Atomic energy analysis of cooperativity, anti-cooperativity, and non-cooperativity in small clusters of methanol, water, and formaldehyde","year":2014,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":29,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Dalhousie University","funders":"Natural Sciences and Engineering Research Council of Canada; Dalhousie University; Canada Foundation for Innovation","keywords":"Cooperativity; Chemistry; Formaldehyde; Cluster (spacecraft); Chemical physics; Hydrogen bond; Cooperative binding; Molecule; Methanol; Interaction energy; Atomic physics; Crystallography; Computational chemistry; Organic chemistry; Physics","authors":[{"name":"L. Albrecht","is_ca":true},{"name":"Russell J. Boyd","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.004487064121988654,"gpt":0.2187063683894665,"spread":0.2142193042674778,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001239707,0.0001772964,0.0005214184,0.00004097926,0.00005934791,0.00001805932,0.0000664916,0.00004627649,0.00002450298],"category_scores_gemma":[0.00001602098,0.0001378566,0.00005443694,0.0001586777,0.000762945,0.00007668739,0.0002497475,0.0001080192,1.118736e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000007576896,"about_ca_system_score_gemma":0.00002105158,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002728849,"about_ca_topic_score_gemma":0.000003185007,"domain_scores_codex":[0.999157,0.00004195576,0.0002722256,0.0002753046,0.0000919842,0.0001614981],"domain_scores_gemma":[0.9993194,0.0003378786,0.00006403856,0.00009571486,0.0001070194,0.00007594483],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00009366083,0.000655115,0.06108214,0.000323601,0.000909482,8.908264e-7,0.0006492108,0.02134377,0.2470828,0.6589197,0.000005706682,0.008933886],"study_design_scores_gemma":[0.001060959,0.00004407768,0.003441523,0.00005469661,0.0002222309,0.000001328789,0.00009772706,0.1361623,0.4915167,0.3670888,0.000009925981,0.0002997213],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9531172,0.00005449854,0.04484971,0.00006255649,0.000006759445,0.00004701574,0.00003747368,0.000004709784,0.001820077],"genre_scores_gemma":[0.998987,0.00001014147,0.000816348,0.00002936574,0.00002702872,0.000008802942,0.0000980193,0.000008350403,0.00001499842],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2918309,"threshold_uncertainty_score":0.5621631,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2083455736","doi":"10.1016/j.comptc.2014.05.010","title":"TABS: A database of molecular structures","year":2014,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":25,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of New Brunswick","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Molecule; Valence (chemistry); Density functional theory; Basis set; Valence electron; Computational chemistry; Organic molecules; Database; Chemical physics; Electron; Organic chemistry","authors":[{"name":"Shamus A. Blair","is_ca":true},{"name":"Ajit J. Thakkar","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.005655502871070281,"gpt":0.254535660139081,"spread":0.2488801572680107,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002557135,0.0001057034,0.0001378596,0.00002319501,0.0000406833,0.0000434046,0.0003269198,0.00003813489,0.00005684996],"category_scores_gemma":[0.0002415067,0.00009512827,0.00004332016,0.0001320405,0.0003514988,0.0000964248,0.0002790791,0.0000917373,0.000002105863],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000007286265,"about_ca_system_score_gemma":0.00004545012,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":7.562684e-7,"about_ca_topic_score_gemma":9.802197e-9,"domain_scores_codex":[0.9990564,0.00007303187,0.0001908604,0.0002758889,0.0002850371,0.0001187696],"domain_scores_gemma":[0.9988769,0.000661927,0.00005883028,0.0002029623,0.0001013488,0.00009798619],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.000006289058,0.00002334337,0.00002958489,0.00005895741,0.00001033882,0.000002379895,0.00002874101,0.01694162,0.004910002,0.9735206,0.00001518246,0.004452912],"study_design_scores_gemma":[0.0001454384,0.000009912524,0.0004246588,0.00001177892,0.00000363194,0.00001961795,0.000002698484,0.3358263,0.0188654,0.6445824,0.00003398498,0.00007417669],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.2314729,0.00007817125,0.7648206,0.0003104016,0.00002777144,0.00003016782,0.000009011977,0.00002846236,0.003222528],"genre_scores_gemma":[0.8461357,0.000001194247,0.1536362,0.0001630511,0.00002946166,0.000002497412,0.00002302122,0.000004476518,0.000004391113],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.6146629,"threshold_uncertainty_score":0.3879218,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4226072589","doi":"10.1016/j.comptc.2022.113718","title":"Bivariational principle for an antisymmetrized product of nonorthogonal geminals appropriate for strong electron correlation","year":2022,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Advanced NMR Techniques and Applications","field":"Chemistry","cited_by":21,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of New Brunswick; McMaster University; Université Laval","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs; Compute Canada","keywords":"Geminal; Antisymmetric relation; Hamiltonian (control theory); Wave function; Chemistry; Eigenvalues and eigenvectors; Coupled cluster; Quantum mechanics; Statistical physics; Mathematical physics; Physics; Molecule; Mathematics","authors":[{"name":"Paul A. Johnson","is_ca":true},{"name":"Paul W. Ayers","is_ca":true},{"name":"Stijn De Baerdemacker","is_ca":true},{"name":"Peter A. Limacher","is_ca":false},{"name":"Dimitri Van Neck","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01352148727117411,"gpt":0.3026706870315812,"spread":0.2891491997604071,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002265717,0.0001224151,0.0001707696,0.00002347579,0.0002707153,0.00001427492,0.0001368513,0.00004707318,0.0002559167],"category_scores_gemma":[0.0001093313,0.0001293869,0.00007557228,0.0001013088,0.0001566001,0.00005336878,0.00006993813,0.0001348658,1.874044e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004504143,"about_ca_system_score_gemma":0.00008640405,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":5.988218e-7,"about_ca_topic_score_gemma":3.929543e-8,"domain_scores_codex":[0.9989604,0.00001027422,0.000305264,0.0003451473,0.0002071585,0.0001717478],"domain_scores_gemma":[0.9990706,0.0003729439,0.0001792285,0.0001306025,0.0001811549,0.00006542393],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0003591501,0.0002501295,0.0002241902,0.0002026803,0.00003034997,1.094061e-7,0.00002684818,0.02203772,0.07173622,0.9028072,0.0000307411,0.002294672],"study_design_scores_gemma":[0.001136046,0.000109738,0.0001746074,0.00001106981,0.00004871621,0.00002069053,0.0000406427,0.348402,0.07041477,0.5769884,0.002424309,0.0002290666],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.4358303,0.00007948399,0.5610979,0.0001893714,0.00001092372,0.0004132542,0.00111886,0.00006883705,0.001191039],"genre_scores_gemma":[0.9502622,0.000002323277,0.04591428,0.00001831181,0.000131356,0.000614377,0.002900135,0.00001926892,0.0001377452],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.5151836,"threshold_uncertainty_score":0.5276245,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2776888940","doi":"10.1016/j.comptc.2017.12.009","title":"Adsorption properties of graphene towards the ephedrine – A frequently used molecule in sport","year":2017,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Polymer Nanocomposite Synthesis and Irradiation","field":"Materials Science","cited_by":18,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"","funders":"Ministarstvo Prosvete, Nauke i Tehnološkog Razvoja; World Anti-Doping Agency","keywords":"Erythropoietin-producing hepatocellular (Eph) receptor; Chemistry; Density functional theory; Physisorption; Nanosheet; Chemical physics; Graphene; Adsorption; Molecular dynamics; Computational chemistry; Molecule; Nanotechnology; Physical chemistry; Organic chemistry; Materials science","authors":[{"name":"Stevan Armaković","is_ca":false},{"name":"Sanja J. Armaković","is_ca":false},{"name":"Bogdan Tomić","is_ca":false},{"name":"Renjith Raveendran Pillai","is_ca":false},{"name":"C. Yohannan Panicker","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01388268686973645,"gpt":0.2286115118965732,"spread":0.2147288250268367,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002035793,0.00007163113,0.0001171371,0.00001089211,0.00009578789,0.0000570022,0.0001781274,0.00003622784,0.0001159609],"category_scores_gemma":[0.00004654826,0.00004643413,0.0000308057,0.00002431474,0.0006113627,0.00007249849,0.0000590808,0.0000457039,0.000002738343],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000008958356,"about_ca_system_score_gemma":0.00003094409,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003067399,"about_ca_topic_score_gemma":6.6984e-7,"domain_scores_codex":[0.9994135,0.00001558381,0.0001743048,0.0001380283,0.0001626886,0.00009587165],"domain_scores_gemma":[0.9996596,0.0000240571,0.00009922568,0.0001449588,0.00003774589,0.00003440751],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00004031499,0.00004651245,0.001672196,0.00003814384,0.000003785417,0.000001104933,0.00008225779,0.00008283909,0.9191678,0.07846061,0.000001712901,0.0004027902],"study_design_scores_gemma":[0.0002451897,0.000009957589,0.02945765,0.00004777722,0.000007359756,0.000006274352,0.00001759714,0.003979552,0.9259431,0.04021084,0.000006199925,0.00006846899],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9975152,0.0001826041,0.0002259535,0.0005940292,0.00002568253,0.00006544876,0.000008041903,0.000008266551,0.001374751],"genre_scores_gemma":[0.999724,0.000007664772,0.0001739239,0.00002722985,0.00003366289,0.000009667025,0.000006344738,0.000004387933,0.00001316514],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03824977,"threshold_uncertainty_score":0.2252591,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4226035425","doi":"10.1016/j.comptc.2022.113726","title":"Choice of functional for iron porphyrin density functional theory studies: Geometry, spin-state, and binding energy analysis","year":2022,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Porphyrin and Phthalocyanine Chemistry","field":"Materials Science","cited_by":17,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Royal Military College of Canada","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs","keywords":"Chemistry; Singlet state; Wave function; Spin states; Basis set; Open shell; Density functional theory; Porphyrin; Binding energy; Spin (aerodynamics); Atomic physics; Triplet state; Atom (system on chip); Computational chemistry; Molecular physics; Molecule; Geometry; Excited state; Physics; Thermodynamics; Photochemistry","authors":[{"name":"Sebastian Ovalle","is_ca":true},{"name":"Cecile Malardier‐Jugroot","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02005247172887246,"gpt":0.263576599679887,"spread":0.2435241279510145,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0004995808,0.0001673192,0.0002995318,0.00006177424,0.0003389193,0.00002460889,0.0001055213,0.00004689498,0.002060451],"category_scores_gemma":[0.0001655669,0.0001600133,0.0001123438,0.0002760965,0.0006676386,0.00004570395,0.000272343,0.0001142619,0.000001249717],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00005326041,"about_ca_system_score_gemma":0.00005838601,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000003872593,"about_ca_topic_score_gemma":2.165163e-7,"domain_scores_codex":[0.9986808,0.00005116983,0.0003035777,0.0004179693,0.0003502815,0.0001962499],"domain_scores_gemma":[0.9982884,0.0011748,0.0001469642,0.0001148425,0.0001599297,0.0001150511],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0008461689,0.0003110871,0.005891949,0.0005550919,0.0006776217,0.0000102157,0.0001475609,0.02227675,0.6025349,0.3656119,0.0006206327,0.0005161309],"study_design_scores_gemma":[0.002097385,0.0001559542,0.01785523,0.00003048531,0.0006474821,0.0001863578,0.0007531562,0.01545659,0.3567009,0.6050404,0.0003697254,0.0007064056],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9827793,0.0004588847,0.0157134,0.0001003579,0.00009258624,0.0000492463,0.0002970643,0.00002080104,0.0004883977],"genre_scores_gemma":[0.998392,0.000009419667,0.0005117322,0.00009321656,0.0001069739,0.00003996428,0.0003130647,0.00001056879,0.0005230603],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2458341,"threshold_uncertainty_score":0.9988518,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1971496836","doi":"10.1016/j.comptc.2013.06.007","title":"Geometric structure of silver clusters with and without adsorbed Cl and Hg","year":2013,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Nanocluster Synthesis and Applications","field":"Materials Science","cited_by":16,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"York University","funders":"","keywords":"Chemistry; Cluster (spacecraft); Atom (system on chip); Binding energy; Density functional theory; Crystallography; Cluster size; Shell (structure); Maxima and minima; Atomic physics; Electronic structure; Molecular physics; Physics; Computational chemistry","authors":[{"name":"Harneet Kaur Dhillon","is_ca":true},{"name":"René Fournier","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.00382603429535274,"gpt":0.2014407918714318,"spread":0.1976147575760791,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00004251009,0.00008506735,0.0001255642,0.00001699701,0.0000560273,0.00004944868,0.00005413415,0.00004330062,0.0003938575],"category_scores_gemma":[0.00002332764,0.00005854955,0.000009073698,0.00007436021,0.0006411483,0.00005182419,0.00006163871,0.00004552442,0.000001957599],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000003742453,"about_ca_system_score_gemma":0.00001281989,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000003206397,"about_ca_topic_score_gemma":1.165883e-7,"domain_scores_codex":[0.9994745,0.00001075509,0.0001174325,0.0001879829,0.0001182626,0.00009106809],"domain_scores_gemma":[0.9995848,0.0001490593,0.0000469601,0.00006919559,0.00006335021,0.00008663826],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00007190286,0.000066851,0.00912833,0.0003258093,0.00002898875,6.71335e-7,0.000196123,0.0002220974,0.8876869,0.09879875,0.00009423307,0.003379331],"study_design_scores_gemma":[0.001522926,0.00009340308,0.0446686,0.0001066116,0.00008074007,0.0001765176,0.0002301799,0.01662676,0.6589921,0.276956,0.00008065742,0.0004654431],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9959777,0.0001155225,0.003124386,0.0002539672,0.000005856527,0.00008463937,0.00002389377,0.0000113406,0.0004026717],"genre_scores_gemma":[0.9946249,0.000004826179,0.005245389,0.00005987909,0.0000205025,0.000005141431,0.00000744088,0.000005772209,0.00002618232],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2286948,"threshold_uncertainty_score":0.4312463,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2907631569","doi":"10.1016/j.comptc.2019.01.001","title":"Pseudospectral method of solution of the Schrödinger equation for the Kratzer and pseudoharmonic potentials with nonclassical polynomials and applications to realistic diatom potentials","year":2019,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Quantum Mechanics and Non-Hermitian Physics","field":"Physics and Astronomy","cited_by":15,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of British Columbia","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Eigenvalues and eigenvectors; Wave function; Schrödinger equation; Hamiltonian (control theory); Morse potential; Quantum mechanics; Diatomic molecule; Eigenfunction; Basis function; Quantum; Hamiltonian matrix; Potential energy; Chemistry; Physics; Mathematics; Molecule; Symmetric matrix","authors":[{"name":"Jiayi Bao","is_ca":true},{"name":"Bernie D. Shizgal","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.008818985281650362,"gpt":0.2566325154399609,"spread":0.2478135301583105,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002388992,0.000103059,0.0001804866,0.000009523537,0.0001075782,0.00002849658,0.00008564232,0.00003478382,0.00003841763],"category_scores_gemma":[0.00001269907,0.00006330724,0.00005250668,0.00007718683,0.0002231909,0.00002991919,0.00006868158,0.00007147309,5.857661e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000006082309,"about_ca_system_score_gemma":0.00004978638,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000006012131,"about_ca_topic_score_gemma":7.044195e-8,"domain_scores_codex":[0.9993132,0.00003206987,0.0002048231,0.0001982728,0.0001378496,0.0001138127],"domain_scores_gemma":[0.9990377,0.0005580691,0.0001236323,0.0001215027,0.0001025549,0.00005652158],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.00006029242,0.00004993389,0.000303834,0.00006682161,0.00006383927,2.305453e-8,0.00004171741,0.0005821286,0.03520413,0.9607946,0.00001547158,0.00281716],"study_design_scores_gemma":[0.0007270585,0.00007679803,0.002410372,0.00006061248,0.0001866631,0.000005197847,0.00007929535,0.1087044,0.06590133,0.8216628,0.00003259485,0.0001528962],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.2984018,0.00004557042,0.700229,0.0005626947,0.00001784983,0.0004099029,0.0001198691,0.000003574913,0.0002096617],"genre_scores_gemma":[0.9957799,0.000002546664,0.003966396,0.00003078318,0.0001097606,0.00005074557,0.00002519527,0.000009782342,0.00002488873],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.6973781,"threshold_uncertainty_score":0.2581594,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2023999746","doi":"10.1016/j.comptc.2011.05.023","title":"A theoretical study of the structure and electron density of the peptide bond","year":2011,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":15,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Prince Edward Island","funders":"University of Prince Edward Island","keywords":"Chemistry; Dipeptide; Homonuclear molecule; Hydrogen bond; Intramolecular force; Steric effects; Crystallography; Peptide bond; Electron density; Bond order; Sextuple bond; Heteronuclear molecule; Critical point (mathematics); Computational chemistry; Bond length; Peptide; Electron; Stereochemistry; Molecule; Crystal structure; Nuclear magnetic resonance spectroscopy; Organic chemistry; Geometry","authors":[{"name":"Iskandar Saada","is_ca":true},{"name":"Jason K. Pearson","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.004203019144726631,"gpt":0.2137212356680832,"spread":0.2095182165233566,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0000326399,0.0001023272,0.0001488379,0.000002676324,0.00008687738,0.000003980156,0.0001270967,0.00002333591,0.0000816726],"category_scores_gemma":[0.00001932301,0.00005655794,0.00004589764,0.00006148349,0.001508933,0.00001527995,0.0002406277,0.0001649539,8.735967e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000004443852,"about_ca_system_score_gemma":0.00001513278,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000003061901,"about_ca_topic_score_gemma":1.071659e-7,"domain_scores_codex":[0.9994374,0.00002102728,0.0001471868,0.0001488305,0.000145359,0.0001001893],"domain_scores_gemma":[0.9995428,0.0001443721,0.00007666184,0.0001315822,0.00007142897,0.00003320023],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.00003179058,0.0001516976,0.0322452,0.0000217214,0.00005622573,8.725154e-8,0.0005281214,0.00003518771,0.008932203,0.9578965,0.000005942313,0.00009528591],"study_design_scores_gemma":[0.0002310541,0.00001785094,0.01535836,0.00001060653,0.00003615877,0.000001134945,0.0002669138,0.0001100521,0.1757703,0.8081452,4.988709e-7,0.00005189518],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9951133,0.00001707953,0.0002328266,0.00004780787,0.00001062055,0.00009387937,0.00001904118,0.0000032996,0.004462205],"genre_scores_gemma":[0.9997706,2.419013e-7,0.0001634556,0.00001382547,0.00003483429,0.000001981791,0.000001965626,0.00000565741,0.000007366972],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1668381,"threshold_uncertainty_score":0.5559727,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2744164570","doi":"10.1016/j.comptc.2017.08.006","title":"Mechanistic and spectral investigation on the deamination of ammeline and ammelide","year":2017,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Melamine detection and toxicity","field":"Agricultural and Biological Sciences","cited_by":14,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Memorial University of Newfoundland","funders":"Compute Canada","keywords":"Cyanuric acid; Chemistry; Deamination; Melamine; Oxidative deamination; Computational chemistry; Nucleophile; Organic chemistry","authors":[{"name":"Mansour H. Almatarneh","is_ca":true},{"name":"Abd Al‐Aziz A. Abu‐Saleh","is_ca":false},{"name":"Ismael A. Elayan","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.0179879707034055,"gpt":0.2106606616239304,"spread":0.1926726909205249,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000142676,0.00005538942,0.00006203541,0.000002132728,0.0002452611,0.00005040148,0.00005135912,0.00003562447,0.00008453158],"category_scores_gemma":[0.0003013067,0.00002090832,0.00001203844,0.00001700894,0.0004659354,0.0000243349,0.00003784496,0.00005794031,6.482132e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00000280773,"about_ca_system_score_gemma":0.000002679684,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000006389852,"about_ca_topic_score_gemma":0.000002788149,"domain_scores_codex":[0.999638,0.00001866275,0.00008509165,0.0001160898,0.00008859497,0.00005356205],"domain_scores_gemma":[0.9994435,0.0003857651,0.00005954304,0.00002725834,0.0000344994,0.00004948564],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.00002967439,0.00002057221,0.001169811,0.00002357698,0.000006425097,8.321393e-7,0.00002769325,0.000004534438,0.1448072,0.8404948,0.00001134008,0.01340356],"study_design_scores_gemma":[0.0001483055,0.00008568035,0.1791078,0.00002750151,0.000009755103,0.00001678297,0.00006162927,0.01195512,0.1168207,0.691653,0.00002988133,0.00008384205],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9959047,0.00001738009,0.00009608984,0.003055984,0.00001201422,0.00004191181,0.00001160207,0.000006877213,0.0008534053],"genre_scores_gemma":[0.9996901,0.00001117907,0.00008385926,0.000101608,0.000069033,0.000002157216,0.00001281346,3.833975e-7,0.00002888548],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.177938,"threshold_uncertainty_score":0.1886375,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4386799679","doi":"10.1016/j.comptc.2023.114332","title":"Machine learning estimation of reaction energy barriers","year":2023,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Machine Learning in Materials Science","field":"Materials Science","cited_by":12,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"York University","funders":"Natural Sciences and Engineering Research Council of Canada; Alliance de recherche numérique du Canada","keywords":"Chemistry; Mean squared error; Kernel (algebra); Regression; Density functional theory; Laplace operator; Computational chemistry; Statistics; Combinatorics; Quantum mechanics; Physics; Mathematics","authors":[{"name":"Hongchen Ji","is_ca":true},{"name":"Anita Rágyanszki","is_ca":true},{"name":"René Fournier","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.004514631142913617,"gpt":0.2333025147270763,"spread":0.2287878835841627,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004191178,0.00007579021,0.0001070087,0.00002487026,0.00011863,0.0000320589,0.00009300357,0.00004370939,0.0008114183],"category_scores_gemma":[0.000523327,0.00006725315,0.00001997944,0.0001442742,0.0004269689,0.00006163574,0.00007466533,0.00006853422,0.00002650971],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001046749,"about_ca_system_score_gemma":0.00002751931,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00000986482,"about_ca_topic_score_gemma":4.597522e-8,"domain_scores_codex":[0.9992253,0.00005661094,0.0001745235,0.0001905089,0.0002294831,0.000123592],"domain_scores_gemma":[0.9994762,0.0002542581,0.0000787586,0.00006278048,0.00004657399,0.00008146388],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0000272623,0.000007417011,0.0002385039,0.00006740701,0.000002352434,0.00000239604,0.0000791233,0.1838354,0.5840139,0.2307068,0.00001953845,0.0009999059],"study_design_scores_gemma":[0.0001121227,0.00001657054,0.0005506822,0.00001709604,0.00000447939,0.00001397069,0.00002223011,0.7411991,0.1008421,0.1570589,0.00008802005,0.00007465481],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9781207,0.00002275895,0.01931937,0.0002297857,0.00007441997,0.00002049965,0.00001137712,0.0001293913,0.002071649],"genre_scores_gemma":[0.9973649,0.000006343319,0.002371713,0.00002469742,0.00003327809,0.000004164121,0.00006731134,0.000006786748,0.0001207539],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.5573637,"threshold_uncertainty_score":0.8884462,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W3094194120","doi":"10.1016/j.comptc.2020.113059","title":"Pseudospectral solutions of the Fokker-Planck equation for Pearson diffusion that yields a Kappa distribution; the associated SUSY Schrödinger equation","year":2020,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Statistical Mechanics and Entropy","field":"Physics and Astronomy","cited_by":8,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of British Columbia","funders":"Natural Sciences and Engineering Research Council of Canada; University of British Columbia","keywords":"Fokker–Planck equation; Eigenvalues and eigenvectors; Hermite polynomials; Eigenfunction; Schrödinger equation; Mathematics; Mathematical analysis; Diffusion equation; Physics; Partial differential equation; Quantum mechanics; Metric (unit)","authors":[{"name":"Hrishikesh Patel","is_ca":true},{"name":"Bernie D. Shizgal","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02677882603147153,"gpt":0.2331625397239337,"spread":0.2063837136924622,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001293997,0.00009851622,0.0001146994,0.000003089031,0.0002759006,0.00003991788,0.0001094174,0.00004760047,0.0002066233],"category_scores_gemma":[0.0001913285,0.00006338725,0.00008991591,0.00009349704,0.0001872888,0.00002804997,0.00006693313,0.000136701,0.000001900878],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001825226,"about_ca_system_score_gemma":0.00003541118,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000005242377,"about_ca_topic_score_gemma":5.007129e-8,"domain_scores_codex":[0.9992677,0.00003211409,0.000172985,0.000161063,0.0002035363,0.0001626309],"domain_scores_gemma":[0.9991219,0.0005418924,0.00009955788,0.00006866549,0.0001014341,0.00006656429],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.00003208511,0.00005994705,0.000848783,0.00001837036,0.00003116253,5.986733e-8,0.00007764727,0.0003749739,0.0009213805,0.9968138,0.0002994501,0.0005223693],"study_design_scores_gemma":[0.0003862699,0.00002672149,0.001800247,0.00001918532,0.00004256186,3.354722e-7,0.00008710071,0.4563374,0.001613192,0.5395806,0.00003826593,0.00006817974],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1835582,0.0000225697,0.8109137,0.004264587,0.00005599525,0.0001891906,0.0004592545,0.00001350324,0.0005229794],"genre_scores_gemma":[0.998916,7.651615e-7,0.0002784443,0.00008239826,0.0001607951,0.00002370877,0.0005146832,0.000007121208,0.00001614159],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.8153577,"threshold_uncertainty_score":0.2584857,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4367557966","doi":"10.1016/j.comptc.2023.114125","title":"Computational assessments of sensing functions of an oxygen-decorated silicon carbide nanocage for the adsorption of mesalazine drug","year":2023,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Nanoparticle-Based Drug Delivery","field":"Materials Science","cited_by":7,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of British Columbia","funders":"King Saud University","keywords":"Nanocages; Chemistry; Silicon carbide; Density functional theory; Mesalazine; Microporous material; Adsorption; Chemical engineering; Particle (ecology); Computational chemistry; Yield (engineering); Nanotechnology; Drug; Chemical physics; Physical chemistry; Organic chemistry; Composite material; Materials science; Inflammatory bowel disease; Pharmacology","authors":[{"name":"Mohamed J. Saadh","is_ca":false},{"name":"Kun Harismah","is_ca":false},{"name":"M.C. Ruiz-Balvin","is_ca":false},{"name":"Miao Dai","is_ca":false},{"name":"José Luis Arias‐Gonzáles","is_ca":true},{"name":"Juan Carlos Cotrina-Aliaga","is_ca":false},{"name":"Mohamed Mohany","is_ca":false},{"name":"M. Mirzaei","is_ca":false},{"name":"Reza Akhavan‐Sigari","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01282770567973831,"gpt":0.2710216630400923,"spread":0.258193957360354,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004536635,0.00009122285,0.0001747219,0.00003007505,0.00006978134,0.0000142462,0.00009422911,0.00004044264,0.00008758719],"category_scores_gemma":[0.0001206074,0.00007299092,0.00005040313,0.0002134787,0.0005699649,0.00006709417,0.00005182208,0.00004797779,0.000003381793],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001472193,"about_ca_system_score_gemma":0.00009824221,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000008087733,"about_ca_topic_score_gemma":4.010748e-7,"domain_scores_codex":[0.9990015,0.00005484808,0.0003604866,0.0001861385,0.0002751365,0.0001219095],"domain_scores_gemma":[0.9980965,0.001200846,0.0001640085,0.0001101566,0.0003747085,0.00005376073],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001395608,0.00008218706,0.00007807982,0.0001369846,0.00002141576,6.048369e-7,0.00007262027,0.1090461,0.8731282,0.01683254,0.0000532159,0.0004084601],"study_design_scores_gemma":[0.000461669,0.0000395951,0.001314374,0.00002907693,0.0000350095,0.0000042827,0.0001577491,0.4267396,0.5302834,0.0408724,0.000003089938,0.00005977109],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.984797,0.00002987325,0.01448574,0.0001440281,0.00007117984,0.000136347,0.0002293038,0.00003069715,0.00007580572],"genre_scores_gemma":[0.996995,0.000001470554,0.002676237,0.00001988925,0.00003580082,0.000006125011,0.0002278032,0.000009679332,0.00002800866],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.3428448,"threshold_uncertainty_score":0.2976483,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2083610817","doi":"10.1016/j.comptc.2011.03.005","title":"On the stabilization of the sulfate dianion by sulfur dioxide in the gas phase. Theoretical studies on structure and stability of SnO2n+2 anions, n=1–4","year":2011,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Atmospheric Ozone and Climate","field":"Earth and Planetary Sciences","cited_by":7,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of New Brunswick","funders":"","keywords":"Chemistry; Gas phase; Sulfate; Molecule; Adiabatic process; Sulfur; Computational chemistry; Sulfur dioxide; Electron affinity (data page); Phase (matter); Crystallography; Physical chemistry; Inorganic chemistry; Thermodynamics; Organic chemistry","authors":[{"name":"Justin K. Chan","is_ca":true},{"name":"Friedrich Grein","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01477034587913126,"gpt":0.2281597209341715,"spread":0.2133893750550402,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004158594,0.0001104212,0.0001435027,0.000003141822,0.0001007434,0.00001041516,0.0001547168,0.00004991926,0.0007591788],"category_scores_gemma":[0.000293593,0.00004816354,0.00003213843,0.0001170736,0.001897546,0.00002727009,0.0000240693,0.0001539748,5.756391e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000003215043,"about_ca_system_score_gemma":0.0000189901,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001033925,"about_ca_topic_score_gemma":0.000004129395,"domain_scores_codex":[0.9990617,0.0001796257,0.000233479,0.0001721351,0.0002393618,0.000113666],"domain_scores_gemma":[0.9983144,0.001378771,0.00008445787,0.0001396066,0.0000492435,0.00003349108],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0003123675,0.000147813,0.03450653,0.00009203117,0.00002665437,0.000001021457,0.00185188,0.0002613673,0.0009798885,0.9608058,0.00003633511,0.0009783307],"study_design_scores_gemma":[0.000448965,0.0001967329,0.04281177,0.00005352746,0.00002495211,0.000006915918,0.002368439,0.006380462,0.02913462,0.9184641,0.000005052952,0.0001044846],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.997252,0.0002060302,0.00006964218,0.0006657579,0.00002432386,0.0001305781,0.0001633084,0.000004135662,0.001484264],"genre_scores_gemma":[0.9996995,0.00004360713,0.00005025365,0.0001569502,0.00001223262,0.000001305771,0.00003266234,0.000002242988,0.000001213848],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0423417,"threshold_uncertainty_score":0.8312476,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1980308230","doi":"10.1016/j.comptc.2011.03.003","title":"Protonation sequence of linear aliphatic polyamines from intramolecular atomic energies and charges","year":2011,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Chemical Reaction Mechanisms","field":"Chemistry","cited_by":6,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Mount Saint Vincent University; Dalhousie University","funders":"","keywords":"Protonation; Chemistry; Intramolecular force; Tautomer; Computational chemistry; Crystallography; Stereochemistry; Organic chemistry","authors":[{"name":"Ignacy Cukrowski","is_ca":false},{"name":"Chérif F. Matta","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01557673769891603,"gpt":0.228666021010185,"spread":0.213089283311269,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.00004931625,0.0001322938,0.0001585831,0.00001174421,0.00003800516,0.0000116595,0.00008825398,0.0001108393,0.001017518],"category_scores_gemma":[0.0001477421,0.0001221478,0.00003344085,0.00004219616,0.0004996663,0.00004767845,0.00006812451,0.0001039874,0.000002149465],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001534993,"about_ca_system_score_gemma":0.00002704518,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001143869,"about_ca_topic_score_gemma":3.812747e-8,"domain_scores_codex":[0.9992326,0.000007922127,0.0002203402,0.000250164,0.000179329,0.0001096315],"domain_scores_gemma":[0.9994349,0.0002014051,0.00008388619,0.00009880367,0.0000834115,0.00009752124],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00004489191,0.0000521405,0.0002373745,0.0001562817,0.00002837999,0.000003552985,0.0001571774,0.000006269478,0.8556549,0.1428293,0.000001320136,0.0008284296],"study_design_scores_gemma":[0.0002194313,0.000005725037,0.00008153766,0.0000454986,0.00001782945,0.00001442088,0.00006302027,0.008685689,0.6878687,0.3028933,0.00001079578,0.00009409642],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9954559,0.0001559556,0.002191919,0.00005404461,0.00001107756,0.00004455494,0.0000584691,0.00003929197,0.001988797],"genre_scores_gemma":[0.9941919,0.00002323405,0.005501986,0.00003289187,0.00005590757,0.00001943885,0.0001330344,0.00001242821,0.00002914297],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1677862,"threshold_uncertainty_score":0.9998957,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2299303296","doi":"10.1016/j.comptc.2016.03.016","title":"Mechanistic study of the aquation of nutritional supplement chromium chloride and other chromium(III) dihalides","year":2016,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Analytical chemistry methods development","field":"Chemistry","cited_by":6,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Memorial University of Newfoundland","funders":"National Computational Infrastructure","keywords":"Aquation; Chemistry; Chromium; Aqueous solution; Enthalpy; Chloride; Standard enthalpy change of formation; Density functional theory; Molecule; Inorganic chemistry; Computational chemistry; Standard enthalpy of formation; Physical chemistry; Kinetics; Organic chemistry; Thermodynamics; Reaction rate constant","authors":[{"name":"Kabir M. Uddin","is_ca":false},{"name":"Raymond A. Poirier","is_ca":true},{"name":"David J. Henry","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01431321190447746,"gpt":0.2617759176836293,"spread":0.2474627057791518,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0002503944,0.0001752862,0.0002624571,0.0000123847,0.00007223229,0.00001222584,0.0001725169,0.00008703488,0.002063012],"category_scores_gemma":[0.0002286911,0.0001095848,0.00005807805,0.00007355687,0.0007388322,0.00002618676,0.0001891807,0.00009583266,9.111046e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00005090004,"about_ca_system_score_gemma":0.00006225792,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000004651353,"about_ca_topic_score_gemma":3.181038e-7,"domain_scores_codex":[0.9986032,0.00003001951,0.0004636452,0.0003095954,0.0004358263,0.0001577494],"domain_scores_gemma":[0.9986577,0.0007687874,0.0001680039,0.0001777809,0.000128692,0.00009905841],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0004714269,0.001108143,0.00551286,0.001031195,0.0003332717,0.000004568481,0.0005576109,0.00005628322,0.6669428,0.323091,0.00004480541,0.0008459605],"study_design_scores_gemma":[0.001864513,0.0000282084,0.0005747488,0.0001667506,0.00008333024,0.00002059073,0.0004155841,0.001210745,0.7617372,0.2336659,0.00006085398,0.0001715963],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9884821,0.00003769125,0.009218448,0.000448618,0.00001861855,0.00009905075,0.0001427783,0.00001457814,0.001538128],"genre_scores_gemma":[0.9982295,0.000005087812,0.001484948,0.00002718266,0.00008238509,0.00002188374,0.0000177304,0.00001338617,0.0001178877],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.09479435,"threshold_uncertainty_score":0.9988492,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4281480953","doi":"10.1016/j.comptc.2022.113755","title":"Optimal model of semi-infinite graphene for ab initio calculations of reactions at graphene edges by the example of zigzag edge reconstruction","year":2022,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Graphene research and applications","field":"Materials Science","cited_by":6,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"","funders":"National Research Council Canada","keywords":"Graphene; Zigzag; Ab initio; Chemistry; Condensed matter physics; Antiferromagnetism; Ab initio quantum chemistry methods; Ferromagnetism; Molecular physics; Nanotechnology; Materials science; Physics; Geometry; Molecule","authors":[{"name":"Yulia G. Polynskaya","is_ca":false},{"name":"Irina V. Lebedeva","is_ca":false},{"name":"Andrey A. Knizhnik","is_ca":false},{"name":"А. М. Попов","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02582243309217682,"gpt":0.2626725245162849,"spread":0.236850091424108,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003017771,0.00008661115,0.0001579154,0.00003670014,0.0003423188,0.00000869774,0.0001567615,0.0000365157,0.0003377581],"category_scores_gemma":[0.00005303042,0.00007344468,0.000096332,0.0002136315,0.0011768,0.00004077199,0.0001188283,0.00008875464,3.372539e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001751259,"about_ca_system_score_gemma":0.0000759449,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002120534,"about_ca_topic_score_gemma":3.892941e-7,"domain_scores_codex":[0.9990072,0.00004282058,0.0003561789,0.0001995648,0.0002576572,0.0001365757],"domain_scores_gemma":[0.9988331,0.0005735366,0.0001760272,0.0001561027,0.0001934102,0.0000677933],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00007292887,0.0001094209,0.00009237099,0.00008495359,0.00001947722,3.466233e-8,0.00007768295,0.04410313,0.5330055,0.4219929,0.0002783338,0.000163257],"study_design_scores_gemma":[0.0004343835,0.00005107493,0.0001384998,0.00001420359,0.00003545061,0.00002191908,0.0002040322,0.08774165,0.4642642,0.4468606,0.0001372658,0.00009669064],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9271319,0.0001187395,0.07000426,0.0003677594,0.0000193494,0.0001848151,0.001590092,0.00001268391,0.000570382],"genre_scores_gemma":[0.9943619,0.00002122307,0.005121604,0.00001161778,0.00001658182,0.000150135,0.0002616378,0.000007868067,0.00004748249],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.06874123,"threshold_uncertainty_score":0.433597,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W3018774479","doi":"10.1016/j.comptc.2020.112834","title":"CH4O2, NH3O2, H2O O2 and HF O2 triplet complexes. Ab initio studies and comparisons. From van der Waals to hydrogen bonding","year":2020,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":5,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of New Brunswick","funders":"","keywords":"Chemistry; van der Waals force; Hydrogen bond; Dissociation (chemistry); Ab initio; Dipole; Bond-dissociation energy; Van der Waals strain; Coupled cluster; Van der Waals molecule; Quadrupole; Ab initio quantum chemistry methods; Computational chemistry; Van der Waals radius; Atomic physics; Crystallography; Physical chemistry; Molecule","authors":[{"name":"Friedrich Grein","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02396850417767864,"gpt":0.2825840877977166,"spread":0.2586155836200379,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00003902866,0.0002409902,0.0004233733,0.00001114014,0.000203066,0.00004907517,0.00008643196,0.00003611514,0.00008098454],"category_scores_gemma":[0.0000596127,0.0002196132,0.00004570697,0.0001029489,0.0007138593,0.00006063677,0.000361528,0.0001835268,0.000007106317],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001676356,"about_ca_system_score_gemma":0.00001858236,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000003210525,"about_ca_topic_score_gemma":4.496172e-8,"domain_scores_codex":[0.9989071,0.00001791492,0.0002578734,0.0004287942,0.0001659156,0.0002223817],"domain_scores_gemma":[0.9989255,0.0005766567,0.00006532569,0.00007627204,0.0000818608,0.0002743829],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0002076192,0.0001906131,0.009388581,0.0003471661,0.001107179,0.000009802259,0.003566542,0.001758619,0.03369445,0.9426937,0.002658369,0.004377424],"study_design_scores_gemma":[0.0008233419,0.000024263,0.0003653732,0.00006008706,0.00007070584,0.0000016564,0.0009261431,0.002093713,0.0239212,0.9705472,0.0008534715,0.0003128665],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9783054,0.0015241,0.01186232,0.004170664,0.00001675367,0.0001548975,0.00026866,0.00004933383,0.003647903],"genre_scores_gemma":[0.995548,0.00001304923,0.003236771,0.000595999,0.0004044446,0.00001972617,0.0001466836,0.00001796741,0.00001734407],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02785354,"threshold_uncertainty_score":0.8955566,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1171255179","doi":"10.1016/j.comptc.2015.07.010","title":"Competing nitrile hydratase catalytic mechanisms: Is cysteine-sulfenic acid acting as a nucleophile?","year":2015,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Adenosine and Purinergic Signaling","field":"Biochemistry, Genetics and Molecular Biology","cited_by":5,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Dalhousie University","funders":"Natural Sciences and Engineering Research Council of Canada; Atlantic Canada Opportunities Agency; Canada Foundation for Innovation","keywords":"Chemistry; Sulfenic acid; Nitrile hydratase; Nucleophile; Catalysis; Cysteine; Nitrile; Organic chemistry; Stereochemistry; Enzyme","authors":[{"name":"Corey A. MacDonald","is_ca":true},{"name":"Russell J. Boyd","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.008967721541691311,"gpt":0.2383591170273407,"spread":0.2293913954856494,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001930929,0.0001857943,0.0001592867,0.00001520487,0.0001121295,0.00004935563,0.0001474152,0.0001339116,0.00009441314],"category_scores_gemma":[0.0002260388,0.0001761713,0.00006476354,0.00007629942,0.0002161265,0.000006581974,0.0001923796,0.0001386645,0.00002615931],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001371435,"about_ca_system_score_gemma":0.0001076828,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000004030185,"about_ca_topic_score_gemma":4.081214e-8,"domain_scores_codex":[0.9989448,0.00002912062,0.0002220999,0.0003675266,0.0002130874,0.000223378],"domain_scores_gemma":[0.99933,0.00005826416,0.0000745628,0.0001579238,0.0001286754,0.0002505198],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0008329421,0.0003589772,0.0003863726,0.0003730411,0.000370664,0.0001809241,0.001029969,0.003152978,0.8229706,0.1555734,0.01332747,0.001442741],"study_design_scores_gemma":[0.002132942,0.0002805707,0.00001210022,0.00009126089,0.00008549208,0.0006615741,0.001185677,0.01454881,0.7422589,0.2346198,0.003432565,0.0006902572],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9792435,0.001225443,0.00934849,0.0005530252,0.00005564453,0.00009045355,0.00005649317,0.00003431145,0.009392607],"genre_scores_gemma":[0.9966148,0.000007014089,0.001751263,0.0006007716,0.0003591235,0.000007809258,0.0004822385,0.00002216742,0.0001548852],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.08071164,"threshold_uncertainty_score":0.7184057,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2034767059","doi":"10.1016/j.comptc.2012.05.015","title":"DFT study on the intramolecular nitrone–alkene cycloaddition reaction of the N-3-alkenylnitrone","year":2012,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Organic Chemistry Cycloaddition Reactions","field":"Chemistry","cited_by":4,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"","funders":"Indigenous and Northern Affairs Canada","keywords":"Chemistry; Cycloaddition; Alkene; Nitrone; Regioselectivity; Intramolecular force; Selectivity; Bicyclic molecule; Stereochemistry; Computational chemistry; Organic chemistry","authors":[{"name":"Xiang Zhang","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.006569623418724295,"gpt":0.2134315890919202,"spread":0.2068619656731959,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0001990182,0.0002035649,0.0001654587,0.0000112057,0.000257218,0.00002650969,0.000216281,0.0001200347,0.002941293],"category_scores_gemma":[0.0003143629,0.0001334467,0.0001017922,0.0001501378,0.0006398764,0.00006308562,0.0001107576,0.0004439898,0.00001864555],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00007611467,"about_ca_system_score_gemma":0.00004068199,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000002762635,"about_ca_topic_score_gemma":7.482923e-8,"domain_scores_codex":[0.9987036,0.00004738724,0.0003104003,0.0002415934,0.0004595809,0.000237424],"domain_scores_gemma":[0.9986438,0.0006035535,0.0001645578,0.0003691211,0.00009602568,0.0001229428],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00008213249,0.001438169,0.00154701,0.00008966192,0.0001582644,0.000002007247,0.0002446656,0.00005636716,0.9207251,0.07451665,0.0006826349,0.0004573268],"study_design_scores_gemma":[0.0008166864,0.00002564374,0.01155337,0.00007791642,0.0001511285,0.0001102186,0.0015059,0.0003263206,0.9358993,0.04843129,0.0008084654,0.0002937693],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9761436,0.00003784604,0.0001478303,0.0009366443,0.00006287749,0.0001098194,0.0001193457,0.00004804516,0.02239402],"genre_scores_gemma":[0.9992043,0.000003287681,0.00004173332,0.0001077131,0.0003326014,0.00004229178,0.0001169709,0.00002126423,0.0001298358],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02608536,"threshold_uncertainty_score":0.9979702,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4386647318","doi":"10.1016/j.comptc.2023.114323","title":"Does the dissociation of guaiacol family radical cations mimic their thermal decomposition?","year":2023,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Free Radicals and Antioxidants","field":"Chemistry","cited_by":4,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Ottawa","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Guaiacol; Dissociation (chemistry); Thermal decomposition; Photochemistry; Computational chemistry; Organic chemistry; Catalysis","authors":[{"name":"Sandesh Gondarry","is_ca":true},{"name":"P. Mayer","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.005390382417213475,"gpt":0.2390360748437809,"spread":0.2336456924265674,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001477251,0.0001243739,0.0001470469,0.00001372808,0.0002064303,0.00003238644,0.000174913,0.0001021907,0.0005560032],"category_scores_gemma":[0.0000805922,0.00006668811,0.00008865892,0.0001440137,0.0008672469,0.00004132047,0.00007056948,0.0001635345,0.00001138465],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001818958,"about_ca_system_score_gemma":0.00004469834,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001943995,"about_ca_topic_score_gemma":1.663675e-7,"domain_scores_codex":[0.9991053,0.00002354924,0.0002576133,0.0002000526,0.0002383653,0.0001750597],"domain_scores_gemma":[0.9989712,0.0006659732,0.00008027107,0.0001297393,0.00007024049,0.00008263908],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.00008108815,0.0003161919,0.003885364,0.0004592971,0.0001699632,0.000008567058,0.0005572459,0.001482233,0.6456317,0.3357473,0.0006981051,0.01096298],"study_design_scores_gemma":[0.001285015,0.00002177487,0.04241119,0.0002451738,0.00009887119,0.00002772777,0.0008675023,0.1009542,0.1861166,0.6661013,0.001369858,0.0005008082],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9919426,0.0001655335,0.0004611096,0.00205011,0.00003892871,0.0000469103,0.0001455521,0.00007614011,0.005073116],"genre_scores_gemma":[0.9991659,0.00005978563,0.0001176685,0.00008334798,0.0001730496,0.00001949165,0.0002155355,0.00001276992,0.0001524515],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4595151,"threshold_uncertainty_score":0.6087846,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4385728522","doi":"10.1016/j.comptc.2023.114280","title":"Further revealing reaction mechanism on the oxidation behavior of the vanillyl alcohol","year":2023,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Lignin and Wood Chemistry","field":"Engineering","cited_by":4,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Calgary","funders":"China Scholarship Council","keywords":"Chemistry; Alcohol; Reaction mechanism; Catalysis; Hydroxymethyl; Alcohol oxidation; Computational chemistry; Organic chemistry","authors":[{"name":"Shuqi Dong","is_ca":false},{"name":"Hui Zhang","is_ca":false},{"name":"Xia Du","is_ca":false},{"name":"Tingyu Yao","is_ca":false},{"name":"Yan Shang","is_ca":false},{"name":"Liquan Jing","is_ca":true},{"name":"Jinguang Hu","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.00956474902251246,"gpt":0.2123476317901598,"spread":0.2027828827676474,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001127705,0.00007995452,0.00006397652,0.000006939629,0.0000616709,0.00001224334,0.00009334689,0.00006263394,0.00004330102],"category_scores_gemma":[0.00003448677,0.00004967176,0.00004020425,0.0001084587,0.0001237683,0.00001547694,0.00003244578,0.0001291953,0.000009285623],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001404448,"about_ca_system_score_gemma":0.000007640922,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":3.000537e-7,"about_ca_topic_score_gemma":2.1852e-8,"domain_scores_codex":[0.9995166,0.00001028879,0.0001219277,0.00009613835,0.0001668627,0.00008817366],"domain_scores_gemma":[0.9996319,0.0001754098,0.0000245677,0.0001099428,0.00002964335,0.00002847935],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.000003689046,0.00001576202,0.00005493816,0.00006746995,0.00001944736,0.000001110062,0.00009852931,0.001008515,0.8277765,0.1702616,0.0004615114,0.0002309551],"study_design_scores_gemma":[0.0001112424,0.000003724223,0.0004611227,0.00003952767,0.00001703286,0.000007885472,0.00008019169,0.01119619,0.875001,0.11298,0.00002914114,0.00007297779],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9944972,0.00001014774,0.000141461,0.0005706969,0.00006959786,0.0000642211,0.00001111883,0.00008396924,0.004551527],"genre_scores_gemma":[0.9996933,0.000006669864,0.00004083086,0.00005517008,0.00007411786,0.00001618125,0.00002497572,0.00001198362,0.0000767973],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.05728157,"threshold_uncertainty_score":0.2025556,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4288808750","doi":"10.1016/j.comptc.2022.113838","title":"An ab initio study of the effect of hydration on the vibrational spectrum of hydrogen arsenate ion","year":2022,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Solid-state spectroscopy and crystallography","field":"Materials Science","cited_by":3,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Saint Mary's University","funders":"Natural Sciences and Engineering Research Council of Canada; Saint Mary’s University","keywords":"Chemistry; Arsenate; Ab initio; Ion; Computational chemistry; Vibrational spectrum; Arsenic; Molecule; Organic chemistry","authors":[{"name":"Cory C. Pye","is_ca":true},{"name":"Tinofadzwa Chiome","is_ca":false},{"name":"Barbara L. Goodall","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.004139529166707484,"gpt":0.2257134977180523,"spread":0.2215739685513448,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003872254,0.00008068316,0.000127721,0.00001633202,0.0001710416,0.00001016805,0.0001881998,0.00002007054,0.0004970075],"category_scores_gemma":[0.00003355178,0.00004823876,0.0000492464,0.0001433849,0.0004771932,0.00003019377,0.00007598659,0.00009860015,3.202065e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000009938342,"about_ca_system_score_gemma":0.00002658114,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000003204797,"about_ca_topic_score_gemma":2.05033e-7,"domain_scores_codex":[0.9989222,0.0002313491,0.0002217388,0.000149837,0.0003978646,0.00007701181],"domain_scores_gemma":[0.9992554,0.0004094603,0.000140985,0.0001402519,0.00003000292,0.00002392103],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0003185683,0.0003163364,0.001327564,0.00003679139,0.00001954736,7.549968e-7,0.00036705,0.0244867,0.808541,0.1645688,0.000004926821,0.00001197437],"study_design_scores_gemma":[0.0003803777,0.0007340888,0.002162546,0.000007325318,0.00002048669,0.000005301204,0.0003317684,0.006141711,0.8591661,0.131,9.584563e-7,0.00004936934],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9986553,0.00001028331,0.0001723236,0.0001727507,0.00003546407,0.0001819263,0.00007212804,0.000007784359,0.0006920255],"genre_scores_gemma":[0.9998654,4.666625e-7,0.0000238582,0.00002967427,0.00002468014,0.00002163336,0.00002803109,0.000004810181,0.00000149342],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.05062507,"threshold_uncertainty_score":0.5441884,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W569843629","doi":"10.1016/j.comptc.2015.04.015","title":"Simple models for predicting correlation energy","year":2015,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":2,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Manitoba; University of Winnipeg; Cape Breton University; Memorial University of Newfoundland","funders":"Natural Sciences and Engineering Research Council of Canada; Memorial University of Newfoundland","keywords":"Chemistry; Kinetic energy; Atomic orbital; Series (stratigraphy); Electronic correlation; Electron; Atomic physics; Simple (philosophy); Position and momentum space; Space (punctuation); Linear correlation; Coulomb; Correlation; Quantum mechanics; Physics; Molecule","authors":[{"name":"Zuzana Is̆tvanková","is_ca":true},{"name":"Victoria R. Grandy","is_ca":true},{"name":"Raymond A. Poirier","is_ca":true},{"name":"C. Dale Keefe","is_ca":true},{"name":"Joshua W. Hollett","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01111287681330622,"gpt":0.2422110740413204,"spread":0.2310981972280142,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00003202539,0.00007849948,0.00008869388,0.000003348822,0.00006549849,0.00001293786,0.00003822241,0.00002088687,0.00001969968],"category_scores_gemma":[0.00001630178,0.00007304412,0.00003079557,0.00002819889,0.0001561175,0.0000558531,0.00004747872,0.00004803519,6.836142e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001096935,"about_ca_system_score_gemma":0.0000187462,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001571846,"about_ca_topic_score_gemma":7.971592e-9,"domain_scores_codex":[0.9995556,0.000003858916,0.0001036959,0.0001425686,0.00008780054,0.0001064283],"domain_scores_gemma":[0.9995177,0.0002097843,0.00003401657,0.00004106128,0.0001101301,0.00008733052],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.00001675808,0.0000238808,0.0004227347,0.000007564883,0.00001750372,5.755063e-8,0.00003990613,0.1452867,0.000119512,0.8529457,0.0001495292,0.0009701769],"study_design_scores_gemma":[0.0002386581,0.000005075884,0.000004337064,0.000003272917,0.000007116764,2.473769e-7,0.00006314967,0.3639274,0.001440064,0.6341844,0.00007254468,0.00005381037],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.04491563,0.00003870182,0.9310588,0.00007074481,0.00001801063,0.00003543044,0.00004236645,0.00002365738,0.02379663],"genre_scores_gemma":[0.9964445,2.163184e-7,0.00294755,0.00002909936,0.0002625687,0.00002216235,0.000225084,0.000008383034,0.00006048221],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.9515288,"threshold_uncertainty_score":0.2978653,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4409152899","doi":"10.1016/j.comptc.2025.115218","title":"Exploring the influence of end capped acceptor modification on photovoltaic properties of 1,4-dihydropyridine based functionalized materials: DFT/TD-DFT study","year":2025,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Organic Electronics and Photovoltaics","field":"Engineering","cited_by":2,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Northern Alberta Institute of Technology","funders":"King Saud University","keywords":"Chemistry; Acceptor; Photovoltaic system; Surface modification; Dihydropyridine; Density functional theory; Computational chemistry; Photochemistry; Nanotechnology; Physical chemistry; Organic chemistry; Calcium","authors":[{"name":"Iqra Shafiq","is_ca":false},{"name":"Noor Fatima","is_ca":false},{"name":"Muhammad Nadeem Arshad","is_ca":true},{"name":"Ayesha Tariq","is_ca":false},{"name":"Laiba Amir","is_ca":false},{"name":"Saifullah Bullo","is_ca":false},{"name":"Khalid Abdullah Alrashidi","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02070579727021682,"gpt":0.221433372129906,"spread":0.2007275748596892,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001704391,0.0001210736,0.0001672378,0.00002727293,0.00005805786,0.00001805446,0.0001159229,0.00003499105,0.0001189086],"category_scores_gemma":[0.00006565391,0.0000890708,0.00002847728,0.0001407997,0.0002086835,0.00003924397,0.00002910416,0.0001065971,9.401751e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002867893,"about_ca_system_score_gemma":0.00005295506,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000006061556,"about_ca_topic_score_gemma":1.783696e-7,"domain_scores_codex":[0.9992678,0.00002652344,0.0002748925,0.00014149,0.0001833121,0.0001060346],"domain_scores_gemma":[0.9995183,0.0001727505,0.00004334098,0.0001355621,0.0001029552,0.00002709508],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001060759,0.0001014493,0.00006926016,0.0002520584,0.00005377868,2.202267e-7,0.00008651489,0.07879705,0.9005986,0.01987861,0.000005846251,0.00005050992],"study_design_scores_gemma":[0.0004416408,0.00003943808,0.001236082,0.00006882996,0.00002908672,5.69288e-7,0.00006134591,0.04234738,0.948828,0.006841316,0.00002305523,0.00008321334],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9988288,0.0001085534,0.0005101145,0.0000504123,0.0000464577,0.0001879402,0.00002229625,0.00003445437,0.000210935],"genre_scores_gemma":[0.9998001,0.00001409801,0.00003932088,0.0000234983,0.00002395662,0.00005720153,0.00001669315,0.00001097793,0.00001415328],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.04822942,"threshold_uncertainty_score":0.3632202,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4388036579","doi":"10.1016/j.comptc.2023.114382","title":"Further revealing reaction mechanism on the oxidation behavior of the lignin model molecules","year":2023,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Lignin and Wood Chemistry","field":"Engineering","cited_by":2,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Calgary","funders":"China Scholarship Council","keywords":"Chemistry; Hydroxymethyl; Reaction mechanism; Lignin; Alcohol oxidation; Alcohol; Substituent; Reactivity (psychology); Catalysis; Molecule; Computational chemistry; Organic chemistry; Medicinal chemistry","authors":[{"name":"Shuqi Dong","is_ca":false},{"name":"Hui Zhang","is_ca":false},{"name":"Xia Du","is_ca":false},{"name":"Tingyu Yao","is_ca":false},{"name":"Yan Shang","is_ca":false},{"name":"Liquan Jing","is_ca":true},{"name":"Jinguang Hu","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.008343204239516264,"gpt":0.2029769410930131,"spread":0.1946337368534968,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0000956218,0.00008138119,0.0000628833,0.000007262011,0.00005619053,0.00001194589,0.00009238692,0.00006313268,0.000009154095],"category_scores_gemma":[0.00002519103,0.00005178708,0.00003970047,0.00009145162,0.0001178955,0.00001461676,0.00003307249,0.0001207583,0.000004951695],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001239836,"about_ca_system_score_gemma":0.000009598189,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":2.342353e-7,"about_ca_topic_score_gemma":1.63618e-8,"domain_scores_codex":[0.9995311,0.000008954081,0.0001176553,0.00009703684,0.0001591607,0.00008602132],"domain_scores_gemma":[0.9996944,0.0001228804,0.00002256567,0.0001038655,0.00002870007,0.00002756505],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.000002480217,0.00001341194,0.00001133691,0.0000525069,0.00001269425,6.608468e-7,0.00008814382,0.01345344,0.7692041,0.2166011,0.0004588059,0.000101349],"study_design_scores_gemma":[0.00005795294,0.000002035922,0.00004410732,0.00002653567,0.00001077137,0.000003050047,0.00005144666,0.1818716,0.6628376,0.1550435,0.000002114214,0.00004935742],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9941681,0.00001290541,0.0007056196,0.0004245731,0.00003415345,0.00005999155,0.00001367123,0.00008096212,0.004500016],"genre_scores_gemma":[0.9996475,0.000007253993,0.0001343929,0.00004384259,0.00004202451,0.00001802885,0.00002376099,0.00001256878,0.00007060648],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1684182,"threshold_uncertainty_score":0.2111816,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4406704383","doi":"10.1016/j.comptc.2025.115095","title":"Tuning the optical and photocatalytic properties of hexagonal boron nitride through Fe and co doping: A DFT study","year":2025,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"2D Materials and Applications","field":"Materials Science","cited_by":2,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"École de Technologie Supérieure","funders":"","keywords":"Chemistry; Hexagonal boron nitride; Photocatalysis; Doping; Boron; Hexagonal crystal system; Boron nitride; Nitride; Nanotechnology; Chemical engineering; Optoelectronics; Crystallography; Organic chemistry; Catalysis","authors":[{"name":"M. El Bouziani","is_ca":true},{"name":"Asmae Bouziani","is_ca":false},{"name":"H. Zaari","is_ca":false},{"name":"F. Mezzat","is_ca":false},{"name":"Robert Hausler","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01484804440929609,"gpt":0.2677427798433965,"spread":0.2528947354341004,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001971061,0.00008983937,0.0001434138,0.000006643411,0.0001626897,0.00008301605,0.00008533509,0.00003275441,0.00004710954],"category_scores_gemma":[0.00006754926,0.00005773821,0.00001259745,0.0000448813,0.001082522,0.0000379987,0.0001310593,0.00005916661,0.000001160341],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000006067033,"about_ca_system_score_gemma":0.0000420095,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000006617185,"about_ca_topic_score_gemma":1.354238e-7,"domain_scores_codex":[0.9993693,0.00002350055,0.0001884919,0.0002013566,0.0001180811,0.00009923494],"domain_scores_gemma":[0.9995859,0.0002051807,0.00003603118,0.00008578793,0.00005016332,0.00003697938],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00007681911,0.0001179683,0.000328461,0.0002024267,0.00001618531,0.000001012122,0.0003740015,0.00003646105,0.6899942,0.3087166,0.00001736879,0.000118564],"study_design_scores_gemma":[0.0006911535,0.0000504229,0.002817919,0.0001319668,0.00006196343,0.00003163484,0.001062141,0.00376127,0.777139,0.2140367,0.00006481771,0.0001510197],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.996748,0.0002624112,0.001082216,0.0005881421,0.00001496186,0.0001970538,0.00001316469,0.00001476535,0.001079274],"genre_scores_gemma":[0.9992979,0.000009521479,0.0005109145,0.00008392963,0.00002716291,0.00003481628,0.000005757766,0.000003972162,0.00002605596],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.09467991,"threshold_uncertainty_score":0.3988597,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2002462338","doi":"10.1016/j.comptc.2012.06.027","title":"Stabilizing effect of solvent and guest residue amino acids on a model alpha-helix peptide","year":2012,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":2,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Dalhousie University","funders":"Dalhousie University","keywords":"Chemistry; Polarizable continuum model; Hydrogen bond; Amino acid; Solvent; Stereochemistry; Molecule; Helix (gastropod); Residue (chemistry); Peptide; Crystallography; Density functional theory; Alpha helix; Solvent effects; Computational chemistry; Circular dichroism; Organic chemistry","authors":[{"name":"L. Albrecht","is_ca":true},{"name":"David Hally","is_ca":true},{"name":"Russell J. Boyd","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.006088839402543875,"gpt":0.2471743084051784,"spread":0.2410854690026346,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00007532399,0.0001392667,0.0001895445,0.000006267407,0.00006430447,0.000008127517,0.00004646887,0.00002650789,0.00002642605],"category_scores_gemma":[0.00002190018,0.000112694,0.00004499371,0.00002956922,0.0004420217,0.00004578986,0.00009999265,0.0001215268,0.000001833788],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001080356,"about_ca_system_score_gemma":0.000008011108,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":6.029982e-7,"about_ca_topic_score_gemma":4.4253e-9,"domain_scores_codex":[0.9993925,0.00001303232,0.0001273019,0.0001624289,0.0001302206,0.0001744943],"domain_scores_gemma":[0.9992797,0.000457871,0.00004699775,0.00007438779,0.00003599653,0.0001050472],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.000181331,0.0002597904,0.02345849,0.0003260646,0.0001209094,4.730221e-7,0.0003194119,0.006213338,0.04978988,0.9176331,0.00009203258,0.001605154],"study_design_scores_gemma":[0.0005605931,0.0000497238,0.0005830221,0.00006281318,0.00003961377,0.00000109095,0.00006034108,0.007311546,0.2971917,0.6939494,0.00001382466,0.0001763871],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9837,0.0001109762,0.00633004,0.00005710847,0.00001451816,0.00005825916,0.00003518756,0.00001130962,0.009682612],"genre_scores_gemma":[0.9988313,0.000001771547,0.0008565182,0.00001528218,0.0002115194,0.00001214005,0.00003422439,0.00001035057,0.00002691562],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2474018,"threshold_uncertainty_score":0.4595528,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2991270188","doi":"10.1016/j.comptc.2019.112661","title":"A DFT study on radical-cationic methanol clusters: Structure, bonding and H-transfer","year":2019,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":1,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"St. Francis Xavier University","funders":"","keywords":"Chemistry; Protonation; Cationic polymerization; Cluster (spacecraft); Methanol; Moiety; Proton affinity; Radical ion; Solvent; Electron transfer; Photochemistry; Crystallography; Stereochemistry; Ion; Polymer chemistry; Organic chemistry","authors":[{"name":"Zan Lyu","is_ca":true},{"name":"Geniece L. Hallett-Tapley","is_ca":true},{"name":"Galina Orlova","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.005340694565847704,"gpt":0.2427439543056119,"spread":0.2374032597397642,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00003536795,0.0001444591,0.0001700683,0.000009785512,0.00008250468,0.00002948707,0.00006235873,0.0000278132,0.0002571144],"category_scores_gemma":[0.00000711962,0.000122492,0.00003205564,0.0000562542,0.0002752221,0.00004248718,0.00006794809,0.0001745493,0.000007136219],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001223759,"about_ca_system_score_gemma":0.00001171672,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":5.544019e-7,"about_ca_topic_score_gemma":9.957254e-9,"domain_scores_codex":[0.9992625,0.00001470146,0.0001362758,0.0002904584,0.0001550551,0.0001410176],"domain_scores_gemma":[0.9994867,0.0002874772,0.00002102391,0.00009139618,0.00003467195,0.0000787234],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.00005363529,0.0002091709,0.008555447,0.00005181575,0.0001523658,7.214795e-7,0.0003409969,0.000901763,0.01130011,0.9773648,0.00001522198,0.001054002],"study_design_scores_gemma":[0.0008860152,0.00004232624,0.001044308,0.00002219529,0.00003036228,0.0000012984,0.0003571172,0.001202962,0.01162489,0.9845758,0.00003802393,0.0001747148],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9867533,0.00002700845,0.005221812,0.0001633796,0.00001765572,0.0001527396,0.000027452,0.00001765353,0.007618998],"genre_scores_gemma":[0.9993541,3.837906e-7,0.0003467654,0.00005821162,0.0001019581,0.000009672227,0.00003778629,0.00001189164,0.00007919753],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01260083,"threshold_uncertainty_score":0.4995078,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4396978620","doi":"10.1016/j.comptc.2024.114651","title":"Theoretical study on CO production mechanism from CO2 reduction on Cu–catalyst surface with different oxidation states","year":2024,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"CO2 Reduction Techniques and Catalysts","field":"Energy","cited_by":1,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Ottawa","funders":"Natural Science Foundation of Hebei Province; National Natural Science Foundation of China","keywords":"Chemistry; Catalysis; Copper; Density functional theory; Oxide; Oxidation state; Copper oxide; Inorganic chemistry; Redox; Electronic effect; Reaction mechanism; Electronic structure; Chemical engineering; Computational chemistry; Organic chemistry","authors":[{"name":"Shengnan Tian","is_ca":false},{"name":"Ruirui Ma","is_ca":false},{"name":"Shujuan Sun","is_ca":false},{"name":"Yuhong Luo","is_ca":false},{"name":"Jingde Li","is_ca":false},{"name":"Zisheng Zhang","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.007027777469310921,"gpt":0.2439078235503431,"spread":0.2368800460810322,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001656459,0.0002608626,0.0002052728,0.00004081557,0.0001483619,0.0001377468,0.00009245676,0.0001018026,0.0008665971],"category_scores_gemma":[0.00003330021,0.0001891342,0.00005514347,0.0001502267,0.0004802181,0.00007303472,0.00003483003,0.0002939602,0.00003224012],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00009244954,"about_ca_system_score_gemma":0.0000278474,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0000158347,"about_ca_topic_score_gemma":4.636699e-7,"domain_scores_codex":[0.9983627,0.00007380676,0.0002560143,0.0006646957,0.0004670302,0.0001757316],"domain_scores_gemma":[0.9993279,0.0001964723,0.00004798644,0.0002216292,0.00008892631,0.000117058],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0004005112,0.0004167817,0.00001851412,0.00004670207,0.0001165096,0.0000127168,0.0004336008,0.002795924,0.01874718,0.9743868,0.0001450277,0.002479781],"study_design_scores_gemma":[0.0003158,0.0003733812,0.0002161328,0.0001281255,0.00008213755,0.00004999853,0.0008814641,0.01081204,0.3029839,0.6838222,0.00006947785,0.0002653436],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9907853,0.00004498113,0.004853272,0.001059209,0.0001706495,0.0002579084,0.00003703676,0.0003243856,0.002467243],"genre_scores_gemma":[0.998377,0.0000155615,0.0001310075,0.0000277708,0.0003208487,0.00004177632,0.0008896365,0.00003504207,0.0001613805],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2905646,"threshold_uncertainty_score":0.948863,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4377695289","doi":"10.1016/j.comptc.2023.114166","title":"Particle on a ring model for polyacenes","year":2023,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":1,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Manitoba","funders":"Department of Chemistry, Aligarh Muslim University; Department of Science and Technology, Ministry of Science and Technology, India; University of Manitoba","keywords":"Chemistry; Maxima; Ring (chemistry); Ellipse; Electron; Particle (ecology); RADIUS; Delocalized electron; Atomic physics; Molecular physics; Quantum mechanics; Physics; Art history","authors":[{"name":"David Samuvel Michael","is_ca":true},{"name":"Nimmy Edwin","is_ca":false},{"name":"Rajadurai Vijay Solomon","is_ca":false},{"name":"P. Wilson","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01485475923409267,"gpt":0.2772190830841723,"spread":0.2623643238500796,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00003901595,0.00006600005,0.00007341713,0.000003544148,0.0001050679,0.00001591607,0.00003442453,0.00001540684,0.00007853206],"category_scores_gemma":[0.00001248533,0.00005491445,0.00003673437,0.00004589357,0.0001305139,0.00001231763,0.00003164112,0.0000440373,0.000008706438],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00000409056,"about_ca_system_score_gemma":0.000007419686,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":3.959706e-7,"about_ca_topic_score_gemma":5.713787e-9,"domain_scores_codex":[0.9995916,0.00000232688,0.00007260087,0.0001331929,0.00006324054,0.0001370023],"domain_scores_gemma":[0.9996607,0.0002218696,0.0000123984,0.00003495828,0.00001859852,0.00005149714],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.00003123925,0.00002934978,0.0004617032,0.00001545578,0.00001761138,1.796525e-7,0.00004644948,0.004888265,0.003885081,0.9899423,0.0001082333,0.0005741534],"study_design_scores_gemma":[0.0001605618,0.000005592626,0.00008191769,0.000005685895,0.000004182711,1.097987e-7,0.00002877339,0.4636775,0.0303905,0.5055832,0.00001670515,0.00004533327],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9720647,0.00001803976,0.02300954,0.0006957078,0.00001174469,0.00004508427,0.00004420682,0.00004539479,0.004065608],"genre_scores_gemma":[0.999283,8.457233e-7,0.0003282868,0.00005100775,0.0001113285,0.00002945214,0.0000390702,0.000005823399,0.0001512589],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4843591,"threshold_uncertainty_score":0.2239346,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4389778792","doi":"10.1016/j.comptc.2023.114442","title":"A DFT study of the isomer variety of dimer-core argento-carbon clusters: From “butterflies” to side-attached to core–shell systems","year":2023,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Nanocluster Synthesis and Applications","field":"Materials Science","cited_by":0,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Ontario Tech University","funders":"University of Ontario Institute of Technology","keywords":"Chemistry; Spectral line; Exothermic reaction; Chemical physics; Dopant; Shell (structure); Carbon fibers; Dimer; Core (optical fiber); Molecular physics; Crystallography; Computational chemistry; Nanotechnology; Composite number; Doping; Organic chemistry; Condensed matter physics","authors":[{"name":"Fedor Y. Naumkin","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02255396321853248,"gpt":0.2667715717498015,"spread":0.244217608531269,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002260408,0.0001310342,0.0002568885,0.00002171643,0.00007580379,0.00003253263,0.0003142521,0.00005501256,0.00007427153],"category_scores_gemma":[0.00009587395,0.00009334111,0.00004815458,0.0002962647,0.0002030184,0.00001798709,0.0003382734,0.00006470219,0.00002034491],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001601431,"about_ca_system_score_gemma":0.0000294414,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00004815633,"about_ca_topic_score_gemma":9.937618e-7,"domain_scores_codex":[0.9987465,0.00003954765,0.0003767258,0.0003259956,0.0003518334,0.0001594546],"domain_scores_gemma":[0.9989067,0.0004696655,0.0001009049,0.000294696,0.000110793,0.0001172161],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001137976,0.0004521842,0.004864122,0.0001516378,0.00005764222,0.000001606407,0.002557222,0.0113294,0.9537246,0.02633428,0.0002854095,0.0001281262],"study_design_scores_gemma":[0.002035977,0.0003165782,0.04902006,0.0004305924,0.0002690202,0.00001140546,0.005835503,0.08506367,0.7520522,0.1037899,0.0003246891,0.0008503675],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9971888,0.00002044112,0.001220101,0.0004365902,0.0000997858,0.000377391,0.0001553454,0.00002861277,0.0004729115],"genre_scores_gemma":[0.999356,5.597781e-7,0.0003054356,0.00009430107,0.00006932179,0.00006845771,0.00001908284,0.00001179557,0.00007504946],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2016724,"threshold_uncertainty_score":0.380634,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4411605060","doi":"10.1016/j.comptc.2025.115340","title":"Accelerating the discovery of ionic liquids for zinc electrochemical applications","year":2025,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Ionic liquids properties and applications","field":"Chemical Engineering","cited_by":0,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Waterloo","funders":"Waterloo Institute for Nanotechnology, University of Waterloo","keywords":"Chemistry; Ionic liquid; Electrochemistry; Zinc; Ionic bonding; Nanotechnology; Combinatorial chemistry; Organic chemistry; Electrode; Physical chemistry; Ion","authors":[{"name":"Alireza Mashayekhi","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.006263962053226682,"gpt":0.2384348719137362,"spread":0.2321709098605095,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00008893733,0.0000923747,0.0001169194,0.000008494344,0.0001438733,0.00002980051,0.0001666014,0.00006600474,0.00002798628],"category_scores_gemma":[0.00008785612,0.00006496824,0.0000657909,0.0001145253,0.0003426455,0.00003200554,0.00008024144,0.0001268029,8.203576e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002236885,"about_ca_system_score_gemma":0.00005817118,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":5.59157e-7,"about_ca_topic_score_gemma":2.278735e-8,"domain_scores_codex":[0.9993637,0.000005556467,0.0002343825,0.0001766519,0.00008236821,0.0001373984],"domain_scores_gemma":[0.9991608,0.0005524618,0.00003598088,0.0001289763,0.0000924844,0.0000293243],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.00002345836,0.0000332059,0.000005780528,0.0001183433,0.00002412863,1.906055e-8,0.00001357753,0.0003609384,0.1341975,0.8646834,0.00005000317,0.0004896432],"study_design_scores_gemma":[0.0003493242,0.00001388567,0.00001625442,0.0000465671,0.00004117669,0.000003979083,0.00005516482,0.1517325,0.3859079,0.4605564,0.001157668,0.0001192023],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1592271,0.0004851199,0.8300066,0.002685971,0.00001631393,0.0003434267,0.00002688652,0.00005225105,0.007156273],"genre_scores_gemma":[0.9965838,0.000008590217,0.0023895,0.0001433597,0.00009538834,0.0003064973,0.00005956189,0.000007945659,0.00040537],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.8373566,"threshold_uncertainty_score":0.2649328,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4416303048","doi":"10.1016/j.comptc.2025.115597","title":"Atomic radial correlation energy density components","year":2025,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":0,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Winnipeg; University of Manitoba; Memorial University of Newfoundland","funders":"Alliance de recherche numérique du Canada; Natural Sciences and Engineering Research Council of Canada; Memorial University of Newfoundland","keywords":"Kinetic energy; Atom (system on chip); Correlation; Correlation function (quantum field theory); Energy (signal processing); Potential energy; Total correlation; Atomic number","authors":[{"name":"Ibrahim E. Awad","is_ca":false},{"name":"Abd Al‐Aziz A. Abu‐Saleh","is_ca":true},{"name":"Gurleen Cheema","is_ca":true},{"name":"Joshua W. Hollett","is_ca":true},{"name":"Raymond A. Poirier","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.003112752270826674,"gpt":0.2121790621775035,"spread":0.2090663099066769,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00001903758,0.00009689275,0.0001176862,0.000007429508,0.0001101289,0.00001469386,0.00005322881,0.00002739325,0.00009325322],"category_scores_gemma":[0.000007119114,0.00009392282,0.00003977439,0.00005742511,0.0003314863,0.0000277372,0.00008756598,0.00009052976,0.000003968411],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001684976,"about_ca_system_score_gemma":0.00001689023,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000003421143,"about_ca_topic_score_gemma":1.463767e-8,"domain_scores_codex":[0.9995177,0.000008575341,0.0001165986,0.0001727993,0.00007815274,0.0001061264],"domain_scores_gemma":[0.9996232,0.0001917825,0.00002933029,0.00005758038,0.00005067762,0.00004736905],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.00002213189,0.00004670605,0.003342062,0.00001043312,0.00004191936,3.106755e-7,0.00001072999,0.0008929852,0.002765458,0.9910395,0.0001244537,0.001703294],"study_design_scores_gemma":[0.0003343365,0.000001844925,0.001113124,0.00001454665,0.0000161147,4.377839e-7,0.0000144587,0.01310484,0.01186178,0.9733239,0.0001268533,0.00008772557],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6801593,0.00004789734,0.283154,0.0002090843,0.00005150179,0.0000279103,0.00001485206,0.00002575901,0.03630973],"genre_scores_gemma":[0.9990187,8.760679e-7,0.0004753327,0.00007955785,0.0001105655,0.000005364519,0.0001329521,0.000004527024,0.0001721426],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.3188594,"threshold_uncertainty_score":0.3830061,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W3180237190","doi":"10.1016/j.comptc.2021.113361","title":"Impact of oxygen adsorption on the electronic properties and contact type of a defective epitaxial graphene-SiC interface","year":2021,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Graphene research and applications","field":"Materials Science","cited_by":0,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"","funders":"Canadian Association of Palynologists; Agencia Nacional de Investigación e Innovación","keywords":"Chemistry; Graphene; Adsorption; Interface (matter); Epitaxy; Oxygen; Chemical engineering; Nanotechnology; Chemical physics; Physical chemistry; Organic chemistry; Layer (electronics)","authors":[{"name":"C. Pereyra Huelmo","is_ca":false},{"name":"Pablo A. Denis","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.0192646121405159,"gpt":0.280373461477549,"spread":0.2611088493370331,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001183259,0.00006006243,0.0000937855,0.000008596037,0.00004142962,0.00001601727,0.00005695793,0.00002570343,0.0002254282],"category_scores_gemma":[0.0001276723,0.00003647539,0.00003898865,0.00008988704,0.0004348813,0.00001947675,0.00004259085,0.00007188194,0.00000196851],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000129117,"about_ca_system_score_gemma":0.0001054722,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000005250957,"about_ca_topic_score_gemma":2.81425e-7,"domain_scores_codex":[0.9995012,0.00004452078,0.0001015215,0.0001281967,0.0001195291,0.0001050907],"domain_scores_gemma":[0.9994652,0.0002219199,0.00003748807,0.00007026496,0.0001634866,0.00004162],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001046371,0.00006183844,0.0002732321,0.00002653395,0.00001869785,1.491588e-7,0.00005898642,0.0001060019,0.6970831,0.3021997,0.000006740569,0.0000603749],"study_design_scores_gemma":[0.0001727796,0.0001774647,0.01107068,0.00003491276,0.000009667833,0.000009985031,0.00008219889,0.001403638,0.6565167,0.3304721,0.000001625907,0.00004827464],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9982517,0.0003639757,0.0008345904,0.0001517311,0.000004171045,0.00006584667,0.00002165831,0.000005225664,0.0003010884],"genre_scores_gemma":[0.9998832,0.00002790945,0.00004401247,0.000008074122,0.0000118011,0.000008071214,0.000007824477,0.000003283374,0.000005849223],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.04056638,"threshold_uncertainty_score":0.246828,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4415070424","doi":"10.1016/j.comptc.2025.115541","title":"Systematic evaluation of hardware-efficient ansätze for accurate quantum chemistry calculation in hybrid quantum algorithms","year":2025,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Quantum Computing Algorithms and Architecture","field":"Computer Science","cited_by":0,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Calgary; National Research Council Canada","funders":"Natural Sciences and Engineering Research Council of Canada; National Research Council Canada; Defence Research and Development Canada","keywords":"Qubit; Scalability; Quantum; Coupled cluster; Quantum circuit; Quantum chemistry; Quantum chemical; Quantum algorithm; Ansatz","authors":[{"name":"Mosayeb Naseri","is_ca":true},{"name":"Gabriela Díaz","is_ca":true},{"name":"Dennis R. Salahub","is_ca":true},{"name":"Sergey Gusarov","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01074399205538181,"gpt":0.2776522496445646,"spread":0.2669082575891829,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001295214,0.0001989944,0.0003605063,0.00006105795,0.0001099688,0.00008210549,0.0003549081,0.00008633051,0.000009308247],"category_scores_gemma":[0.0005349891,0.0001759468,0.0001017865,0.0003182159,0.0002211004,0.00005275716,0.0001583619,0.0001613785,7.615209e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00007107534,"about_ca_system_score_gemma":0.0002172747,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000002299303,"about_ca_topic_score_gemma":3.889855e-8,"domain_scores_codex":[0.998072,0.0001068402,0.0006061416,0.0004812319,0.0004917297,0.0002420736],"domain_scores_gemma":[0.9982141,0.0008407189,0.0001800577,0.0002578547,0.0004324443,0.00007481398],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00003210936,0.0002220556,0.00003863467,0.007074852,0.00006448415,0.000004030084,0.0002157575,0.5051136,0.002094714,0.4815863,0.00002735075,0.003526088],"study_design_scores_gemma":[0.000668847,0.00001262253,0.0002576772,0.0009422898,0.00003328335,0.00001566023,0.00002021666,0.7682607,0.004748404,0.2249032,0.000002397552,0.0001347352],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.3280605,0.0004017781,0.6704471,0.0003653278,0.00009435738,0.0003666582,0.00001808477,0.00004217291,0.0002040888],"genre_scores_gemma":[0.9935688,0.000001901181,0.006210152,0.00004076272,0.00004044193,0.00006672697,0.00004795194,0.000007898673,0.00001533152],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.6655083,"threshold_uncertainty_score":0.7174901,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4385998720","doi":"10.1016/j.comptc.2023.114288","title":"Fritz Grein and his scientific career exceeding 65 years","year":2023,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"History and advancements in chemistry","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of New Brunswick","funders":"","keywords":"Sketch; Chemistry; Chemist; Art history; History; Organic chemistry","authors":[{"name":"Ajit J. Thakkar","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01471015703635746,"gpt":0.2385441106336808,"spread":0.2238339535973233,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0001457339,0.000144261,0.0001368219,0.00002088694,0.0002414796,0.00008849508,0.0001276114,0.0001085362,0.001631306],"category_scores_gemma":[0.0001108366,0.0001526107,0.00003822178,0.0001362944,0.001111954,0.00006065673,0.000157908,0.0001980728,0.00002970969],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003694334,"about_ca_system_score_gemma":0.00003352529,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":3.946999e-7,"about_ca_topic_score_gemma":3.000186e-8,"domain_scores_codex":[0.9988872,0.000004699456,0.000179482,0.0004172566,0.0002716724,0.0002396904],"domain_scores_gemma":[0.9994225,0.0001805378,0.00004019085,0.0001282651,0.0000550612,0.0001734579],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0001008918,0.0001587859,0.003742676,0.001903232,0.0001341765,0.0002464131,0.001277599,0.000724029,0.7693828,0.1972939,0.004984306,0.02005124],"study_design_scores_gemma":[0.002431636,0.00002055876,0.001060658,0.0004720702,0.0001047467,0.0002362473,0.00127509,0.02516469,0.2623948,0.6364688,0.06891996,0.001450735],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9789962,0.0002633166,0.0001254551,0.0001442108,0.00007892506,0.00001968386,0.00005568678,0.0001292293,0.02018733],"genre_scores_gemma":[0.9954514,0.0000133615,0.0004014082,0.00003649409,0.0001739612,0.000009583442,0.000185627,0.00001691317,0.00371128],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.5069879,"threshold_uncertainty_score":0.9992813,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4416196309","doi":"10.1016/j.comptc.2026.115840","title":"Don’t be a square: Approximate treatment of electron correlation via a single, rectangular, determinant","year":2025,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":0,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"McMaster University","funders":"Alliance de recherche numérique du Canada; Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs","keywords":"Wave function; Ansatz; Electron; Configuration interaction; Function (biology); Correlation function (quantum field theory)","authors":[{"name":"Marco Martínez González","is_ca":true},{"name":"Daniel F. Calero-Osorio","is_ca":true},{"name":"Jessica Ortlieb","is_ca":true},{"name":"Paul W. Ayers","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.004574949459756348,"gpt":0.2373320651788166,"spread":0.2327571157190602,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00001770825,0.0001240195,0.0001787579,0.00001017675,0.00006126523,0.000008677592,0.00004010009,0.00002965486,0.00003746982],"category_scores_gemma":[0.000006698409,0.000105687,0.00006171381,0.00008260085,0.000285261,0.00002425929,0.00003327655,0.00005216692,5.03849e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003849779,"about_ca_system_score_gemma":0.00001996892,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000002373159,"about_ca_topic_score_gemma":3.212669e-8,"domain_scores_codex":[0.9994255,0.000009121662,0.0001685078,0.0001852006,0.000082424,0.0001291965],"domain_scores_gemma":[0.9995861,0.0001846241,0.00005862303,0.00007524957,0.00006032267,0.00003505703],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0001595386,0.000866561,0.002037221,0.0001418389,0.0002013725,0.000001371995,0.0002009182,0.003229485,0.06515775,0.9071828,0.00002827513,0.02079292],"study_design_scores_gemma":[0.00039707,0.00004287253,0.00007283546,0.00002449907,0.00003665583,7.598414e-7,0.00003159972,0.006355434,0.2212114,0.7716891,0.00005609664,0.00008177244],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7821666,0.0002554035,0.2051383,0.0002013129,0.00002417885,0.0001219912,0.00002886358,0.00002236504,0.01204101],"genre_scores_gemma":[0.9982386,0.000002907849,0.001483521,0.00001331381,0.00004895815,0.00002183012,0.00009436739,0.000006346708,0.00009010877],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.216072,"threshold_uncertainty_score":0.430979,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4411177734","doi":"10.1016/j.comptc.2025.115319","title":"Excess-Electron capture by pyrimidine DNA subunits: Formation of excited transient anions","year":2025,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"DNA and Nucleic Acid Chemistry","field":"Biochemistry, Genetics and Molecular Biology","cited_by":0,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"","funders":"State Key Laboratory of Molecular Reaction Dynamics; National Natural Science Foundation of China; Canadian Anesthesiologists' Society","keywords":"Chemistry; Excited state; Pyrimidine; Transient (computer programming); DNA; Electron capture; Photochemistry; Electron; Ion; Atomic physics; Stereochemistry; Organic chemistry; Biochemistry","authors":[{"name":"Jingming Mu","is_ca":false},{"name":"Yan Zhang","is_ca":false},{"name":"Y. Cao","is_ca":false},{"name":"Yinhua Ma","is_ca":false},{"name":"Li Che","is_ca":false},{"name":"Shuhui Yin","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.002266471726170656,"gpt":0.2125349737986639,"spread":0.2102685020724933,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00006713263,0.00013225,0.0001314025,0.00001367857,0.00006208586,0.00001357836,0.0001138289,0.0001589075,0.0000516964],"category_scores_gemma":[0.00004812226,0.0001243757,0.00005410984,0.000100091,0.0003477256,0.000004934189,0.00004967116,0.00009859871,5.135332e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001057173,"about_ca_system_score_gemma":0.00004556275,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":9.427454e-7,"about_ca_topic_score_gemma":1.251372e-7,"domain_scores_codex":[0.9993016,0.00001539845,0.000214244,0.0002156772,0.000107093,0.0001459627],"domain_scores_gemma":[0.9996155,0.00003302185,0.00005218772,0.0001178596,0.0001123362,0.00006908637],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001071212,0.00009579446,0.00005314643,0.0001863876,0.00003564298,6.161653e-7,0.00002967769,0.0001071146,0.9831884,0.0131779,0.00273007,0.00028815],"study_design_scores_gemma":[0.0005802778,0.00003363886,0.000101202,0.00003760149,0.00003051333,0.00001550332,0.00007660955,0.001885907,0.9809199,0.0137634,0.002415058,0.0001403817],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9689269,0.0007689753,0.02134653,0.0005052881,0.00002067621,0.00006155818,0.00008633851,0.00001412986,0.008269606],"genre_scores_gemma":[0.9981394,0.00005993528,0.0001572708,0.0001773138,0.0000359373,0.000007815683,0.00107515,0.000008171846,0.0003389502],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02921256,"threshold_uncertainty_score":0.5071892,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W4405528059","doi":"10.1016/j.comptc.2024.115047","title":"Mechanistic insights into the role of Glu103-mediated hydrogen bond shift in quercetin catalysis by Pirin homologs","year":2024,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Porphyrin and Phthalocyanine Chemistry","field":"Materials Science","cited_by":0,"is_retracted":false,"has_abstract":false,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Queen's University","funders":"National Key Research and Development Program of China Stem Cell and Translational Research; Fundamental Research Funds for the Central Universities; National Key Research and Development Program of China; National University's Basic Research Foundation of China; National Natural Science Foundation of China","keywords":"Chemistry; Hydrogen bond; Catalysis; Quercetin; Combinatorial chemistry; Biochemistry; Organic chemistry; Molecule; Antioxidant","authors":[{"name":"Chang Yuan","is_ca":false},{"name":"Guangju Chen","is_ca":false},{"name":"Hongwei Tan","is_ca":false},{"name":"Zongchao Jia","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.00265564835275826,"gpt":0.2060512922526891,"spread":0.2033956438999309,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002103934,0.0001430247,0.0001799991,0.00001846793,0.00005540081,0.0000469162,0.000212598,0.0001011244,0.0005242],"category_scores_gemma":[0.00009971156,0.0001023797,0.000047454,0.0001710695,0.0006340471,0.00003618928,0.0001194655,0.0001641773,0.0000308067],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002793411,"about_ca_system_score_gemma":0.0000694979,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000034576,"about_ca_topic_score_gemma":9.031099e-7,"domain_scores_codex":[0.9990124,0.00003131844,0.0002703176,0.0003092607,0.0002166621,0.0001601187],"domain_scores_gemma":[0.9992014,0.0005066378,0.00004036163,0.0001319865,0.00003021587,0.00008936494],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00002404836,0.00006323234,0.0000835473,0.0001528793,0.00001481714,0.00002057098,0.0005922749,0.00006081978,0.875196,0.1235692,0.00005799683,0.0001646116],"study_design_scores_gemma":[0.00009914923,0.000008551689,0.00004339876,0.00003754459,0.00001420408,0.00001722108,0.00007468963,0.006530273,0.5681868,0.4247245,0.0001701528,0.00009343997],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9929664,0.002951278,0.0003255255,0.0002712416,0.00002401963,0.00005029349,0.00004691871,0.00003705664,0.003327336],"genre_scores_gemma":[0.9995214,0.00001552839,0.0001252696,0.00004159828,0.00004205598,0.00001526249,0.0001952966,0.00001094166,0.00003263739],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.3070092,"threshold_uncertainty_score":0.5739622,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null}]}