{"meta":{"page":1,"per_page":50,"max_per_page":100,"total":23,"total_is_capped":false,"direct_labels_cover":0,"predictions_cover":23,"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":"095e00946e8e","filters":{"venue":"Journal of Theoretical and Computational Chemistry"}},"results":[{"id":"W2011364581","doi":"10.1142/s0219633613400014","title":"EXPONENTIAL PROPAGATORS (INTEGRATORS) FOR THE TIME-DEPENDENT SCHRÖDINGER EQUATION","year":2013,"lang":"en","type":"article","venue":"Journal of Theoretical and Computational Chemistry","topic":"Laser-Matter Interactions and Applications","field":"Physics and Astronomy","cited_by":69,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Université de Sherbrooke","funders":"Compute Canada","keywords":"Propagator; Exponential function; Schrödinger equation; Partial differential equation; Time derivative; Mathematics; Imaginary time; Matrix exponential; Physics; Differential equation; Mathematical analysis; Quantum; Quantum mechanics; Mathematical physics; Quantum dynamics","authors":[{"name":"André D. Bandrauk","is_ca":true},{"name":"Huizhong Lu","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.005697559560818312,"gpt":0.2338162874301433,"spread":0.228118727869325,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0011394,0.0006536862,0.0004274985,0.0006427073,0.0004914721,0.0009865086,0.0009159541,0.001324961,0.006262198],"category_scores_gemma":[0.003826003,0.0002703108,0.0008023611,0.0006114915,0.001279686,0.002217536,0.001134794,0.002443206,0.001557831],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006779581,"about_ca_system_score_gemma":0.001030479,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001212614,"about_ca_topic_score_gemma":0.001128818,"domain_scores_codex":[0.9995866,0.0001370378,0.00002572576,0.00005381499,0.0001572335,0.00003944694],"domain_scores_gemma":[0.9991335,0.0004498718,0.00008503642,0.00009146362,0.0001818094,0.00005832263],"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":[0.0000202168,0.00001941416,0.0001348853,0.00007197542,0.000009573512,0.00009090228,0.0001194774,0.0173055,0.002114176,0.9683192,0.001456603,0.01033816],"study_design_scores_gemma":[0.0000338948,0.00004273269,0.0001714127,0.00006025333,0.00001652769,0.0002778802,0.00004412211,0.484948,0.001669002,0.4975893,0.01510369,0.0000431751],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.007899067,0.0009033772,0.9756094,0.0004984724,0.0002562717,0.00006286949,0.0001225294,0.0001481618,0.01449973],"genre_scores_gemma":[0.3026032,0.003185228,0.6420904,0.0009860194,0.0004062775,0.0006497318,0.0004245968,0.0004710893,0.04918337],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.006262198,"threshold_uncertainty_score":0.02094907,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2056181668","doi":"10.1142/s0219633603000616","title":"QUANTUM TRANSPORT AND CURRENT-TRIGGERED DYNAMICS IN MOLECULAR TUNNEL JUNCTIONS","year":2003,"lang":"en","type":"article","venue":"Journal of Theoretical and Computational Chemistry","topic":"Molecular Junctions and Nanostructures","field":"Engineering","cited_by":40,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"McGill University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Formalism (music); Molecular electronics; Quantum; Heterojunction; Physics; Nonlinear system; Molecular dynamics; Statistical physics; Nanotechnology; Quantum mechanics; Materials science; Molecule","authors":[{"name":"Tamar Seideman","is_ca":false},{"name":"Hong Guo","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.002751880636718375,"gpt":0.1948609111481072,"spread":0.1921090305113888,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003271121,0.000175626,0.0002883716,0.0002867387,0.0004837229,0.0007559079,0.0005375873,0.000906285,0.0009592043],"category_scores_gemma":[0.0009216206,0.0001813185,0.0003101382,0.0001985775,0.001326483,0.001649672,0.0004548964,0.0005737604,0.0001207634],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006154378,"about_ca_system_score_gemma":0.0003769542,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001170649,"about_ca_topic_score_gemma":0.0006043605,"domain_scores_codex":[0.999894,0.00003030867,0.000004259069,0.00001561134,0.00003841898,0.00001732948],"domain_scores_gemma":[0.9998409,0.0000975553,0.00001857474,0.00001262354,0.00001858778,0.00001180507],"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":[0.00002493458,0.00003072336,0.0001660229,0.00004833546,0.000008919495,0.0001649986,0.0001232194,0.09792136,0.009681333,0.8885626,0.0002878613,0.002979695],"study_design_scores_gemma":[0.00001812594,0.00003065155,0.000330747,0.00001234368,0.000004777666,0.00007910182,0.00003682307,0.6794933,0.002300924,0.3163264,0.001345676,0.000020995],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7434255,0.00796608,0.1977348,0.002781565,0.0003896512,0.00005654808,0.00009692813,0.0001642788,0.04738458],"genre_scores_gemma":[0.9883243,0.001723719,0.006387993,0.00009921913,0.00006099686,0.00002245399,0.00002296107,0.00002506264,0.003333268],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001170649,"threshold_uncertainty_score":0.004465282,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2074406273","doi":"10.1142/s0219633603000720","title":"USING LEBEDEV GRIDS, SINE SPHERICAL HARMONICS, AND MONOMER CONTRACTED BASIS FUNCTIONS TO CALCULATE BENDING ENERGY LEVELS OF HF TRIMER","year":2003,"lang":"en","type":"article","venue":"Journal of Theoretical and Computational Chemistry","topic":"Particle accelerators and beam dynamics","field":"Engineering","cited_by":24,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Université de Montréal","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Lanczos resampling; Spherical harmonics; Basis function; Basis (linear algebra); Trimer; Harmonics; Hamiltonian (control theory); Physics; Mathematical analysis; Mathematics; Quantum mechanics; Geometry; Nuclear magnetic resonance; Mathematical optimization","authors":[{"name":"Xiaogang Wang","is_ca":true},{"name":"Tucker Carrington","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01544708614244258,"gpt":0.236472091070878,"spread":0.2210250049284354,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0007463817,0.0003663158,0.0005020598,0.0007689224,0.0007720683,0.0005607121,0.001637392,0.0008387631,0.002572331],"category_scores_gemma":[0.00144142,0.0002651057,0.0004459296,0.000778767,0.000323645,0.0008369999,0.0006004851,0.0007666086,0.0005896639],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000570219,"about_ca_system_score_gemma":0.0009991132,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004612233,"about_ca_topic_score_gemma":0.00629634,"domain_scores_codex":[0.9998111,0.00003925807,0.000008024001,0.00001182207,0.00009578671,0.00003396537],"domain_scores_gemma":[0.9995621,0.0001230824,0.0000227548,0.0001216515,0.0001253643,0.00004500006],"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":[0.0002262538,0.0002163919,0.004094441,0.0002268743,0.00009808331,0.0003158872,0.0002870785,0.7572053,0.02270931,0.0995557,0.00415088,0.1109137],"study_design_scores_gemma":[0.00002899103,0.00003086429,0.00043365,0.000008671337,0.000005044285,0.00001990185,0.00003630012,0.985253,0.004978338,0.00845583,0.0007336246,0.00001566261],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.42441,0.000263728,0.5564579,0.0004169114,0.000126481,0.000139577,0.0004299048,0.001442692,0.01631268],"genre_scores_gemma":[0.7005791,0.0002515096,0.2940656,0.0002094714,0.00002644344,0.0003476377,0.0007498485,0.0005693258,0.00320103],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.004612233,"threshold_uncertainty_score":0.009170771,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2166894666","doi":"10.1142/s0219633608004131","title":"REDUCED MULTIREFERENCE COUPLED-CLUSTER METHOD AND ITS APPLICATION TO THE PYRIDYNE DIRADICALS","year":2008,"lang":"en","type":"article","venue":"Journal of Theoretical and Computational Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":18,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Waterloo","funders":"Rocky Mountain Research Station; Natural Sciences and Engineering Research Council of Canada","keywords":"Multireference configuration interaction; Coupled cluster; Singlet state; Wave function; Chemistry; Atomic physics; Triplet state; Multiplicity (mathematics); Potential energy; Computational chemistry; Physics; Configuration interaction; Molecule; Excited state; Geometry; Mathematics","authors":[{"name":"Xiangzhu Li","is_ca":true},{"name":"Josef Paldus","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.00853943494520324,"gpt":0.2759534721270828,"spread":0.2674140371818796,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001184976,0.0006099956,0.001327716,0.0007859074,0.0009857424,0.0008216822,0.002325863,0.001265373,0.002572819],"category_scores_gemma":[0.00181736,0.0003583497,0.000612233,0.001670618,0.0004661395,0.0005739382,0.0007623332,0.001270472,0.0007321293],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009079034,"about_ca_system_score_gemma":0.002354378,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01404726,"about_ca_topic_score_gemma":0.01243238,"domain_scores_codex":[0.9994596,0.0002515434,0.0000170585,0.00005539065,0.0001819834,0.00003458799],"domain_scores_gemma":[0.9994236,0.0002434513,0.00003646478,0.0001022167,0.0001572464,0.00003706545],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0001581682,0.00009907952,0.000303766,0.0003372724,0.0001104389,0.0004568413,0.0001410524,0.8494369,0.005232213,0.08852138,0.004065471,0.05113743],"study_design_scores_gemma":[0.00001101875,0.00001681585,0.00007186379,0.000004450439,0.000004993128,0.00001967041,0.000009634121,0.9951463,0.0005095979,0.003030787,0.001160252,0.00001457967],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.07322177,0.00186534,0.9037161,0.0007824781,0.0002433647,0.0003169461,0.0006243825,0.001487357,0.01774214],"genre_scores_gemma":[0.3260419,0.001031713,0.6632022,0.0001761484,0.00005568256,0.000673068,0.0004494234,0.0004574768,0.007912274],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.01404726,"threshold_uncertainty_score":0.02793097,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2015438802","doi":"10.1142/s0219633604001148","title":"LINEAR SCALING FOR DENSITY FUNCTIONAL CALCULATIONS ON LARGE MOLECULES WITH THE DEFT SOFTWARE PACKAGE","year":2004,"lang":"en","type":"article","venue":"Journal of Theoretical and Computational Chemistry","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":17,"is_retracted":false,"has_abstract":true,"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; University of Ottawa","keywords":"Scaling; Benchmark (surveying); Linear scale; Divide and conquer algorithms; Software; Computer science; Basis (linear algebra); Density functional theory; Software package; Algorithm; Statistical physics; Computational physics; Computational science; Physics; Mathematics; Computational chemistry; Chemistry; Geometry","authors":[{"name":"D. M. Shaw","is_ca":true},{"name":"Alain St‐Amant","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.005836907068694791,"gpt":0.2357999193506171,"spread":0.2299630122819223,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.002362728,0.001200401,0.001222388,0.00113983,0.001311755,0.0007783296,0.003006372,0.001212412,0.02134372],"category_scores_gemma":[0.007493266,0.0004700694,0.001129986,0.001461869,0.000397092,0.00166732,0.00144709,0.003154636,0.004858282],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001015852,"about_ca_system_score_gemma":0.001439151,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005705948,"about_ca_topic_score_gemma":0.006570191,"domain_scores_codex":[0.9987751,0.0004652264,0.00007360403,0.00006413536,0.0005423783,0.00007968533],"domain_scores_gemma":[0.9961866,0.00198767,0.0001577746,0.0006221328,0.0009635064,0.00008232504],"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":[0.0003896719,0.0005011243,0.002293038,0.002816991,0.0003903584,0.001027216,0.0005652058,0.3663703,0.01336102,0.2109232,0.1121013,0.2892605],"study_design_scores_gemma":[0.00005220866,0.00008574896,0.000741747,0.00008372506,0.00002699508,0.0001453152,0.00006366971,0.9525616,0.00610989,0.02374477,0.01632527,0.00005895846],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.03381674,0.001636658,0.9241462,0.0008633097,0.0004707487,0.0005817795,0.003901838,0.01293022,0.02165242],"genre_scores_gemma":[0.1253857,0.001679172,0.8480241,0.0004235533,0.0001881244,0.003751488,0.006771019,0.006339887,0.007436882],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.02134372,"threshold_uncertainty_score":0.07140189,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2624918116","doi":"10.1142/s0219633617300014","title":"Fitting potential energy surfaces to sum-of-products form with neural networks using exponential neurons","year":2017,"lang":"en","type":"article","venue":"Journal of Theoretical and Computational Chemistry","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":17,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; Uppsala Universitet; Compute Canada","keywords":"Ab initio; Artificial neural network; Hartree; Exponential function; Potential energy; Quantum; Statistical physics; Potential energy surface; Computer science; MATLAB; Computational physics; Computational chemistry; Physics; Chemistry; Quantum mechanics; Mathematics; Artificial intelligence; Mathematical analysis","authors":[{"name":"Alex Brown","is_ca":true},{"name":"Ekadashi Pradhan","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.008022185610491134,"gpt":0.2442081367914553,"spread":0.2361859511809642,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001074595,0.0006686746,0.000577797,0.0005359854,0.0003577607,0.0007668037,0.001115186,0.0008505175,0.003101234],"category_scores_gemma":[0.003296142,0.0004082581,0.0006737958,0.0007560693,0.0003931183,0.001229145,0.0006767939,0.001170616,0.0005664344],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005794924,"about_ca_system_score_gemma":0.0005261304,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002494439,"about_ca_topic_score_gemma":0.002027301,"domain_scores_codex":[0.9997137,0.00009786501,0.00001959069,0.00004484806,0.0001052644,0.00001874092],"domain_scores_gemma":[0.9992927,0.0004725799,0.00003531693,0.00007516651,0.0001119021,0.00001237804],"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":[0.00002521346,0.00002072676,0.0003116523,0.0001210817,0.00003251765,0.00003503628,0.00004619332,0.9527821,0.001774753,0.01446215,0.0005483556,0.0298402],"study_design_scores_gemma":[0.000001274381,0.000004106032,0.0000482929,0.000004641362,0.000001682114,0.000006460225,0.000005604765,0.9951422,0.0004067634,0.004008467,0.0003669837,0.000003462436],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.03667829,0.0005131491,0.9564775,0.0001858118,0.00006024263,0.0000543812,0.0001795397,0.0006548822,0.00519613],"genre_scores_gemma":[0.5757708,0.001153352,0.4141878,0.0002059385,0.00004607664,0.0003668725,0.0008092653,0.0005721736,0.006887775],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.003101234,"threshold_uncertainty_score":0.01037467,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2095769586","doi":"10.1142/s0219633606002556","title":"CONFORMATIONAL STABILITY, MOLECULAR STRUCTURE, AND INTRAMOLECULAR HYDROGEN BONDING OF THENOYLTRIFLUOROACETONE","year":2006,"lang":"en","type":"article","venue":"Journal of Theoretical and Computational Chemistry","topic":"Organic Chemistry Cycloaddition Reactions","field":"Chemistry","cited_by":12,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of British Columbia","funders":"","keywords":"Thenoyltrifluoroacetone; Conformational isomerism; Intramolecular force; Chemistry; Hydrogen bond; Enol; Density functional theory; Crystallography; Computational chemistry; Molecule; Stereochemistry; Catalysis; Organic chemistry","authors":[{"name":"Sayyed Faramarz Tayyari","is_ca":false},{"name":"Abdo‐Reza Nekoei","is_ca":false},{"name":"Mohammad Vakili","is_ca":false},{"name":"M. Hassanpour","is_ca":false},{"name":"Yan Alexander Wang","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.002737950860977483,"gpt":0.196452469361016,"spread":0.1937145185000385,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000157141,0.0001629025,0.0001519075,0.0002005399,0.0002332648,0.0001777699,0.000250171,0.0001179976,0.001578935],"category_scores_gemma":[0.0002992201,0.00007721176,0.000119262,0.0002150187,0.0002142701,0.0001616888,0.0001286437,0.0001631354,0.0001319583],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003533293,"about_ca_system_score_gemma":0.0001723602,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003120219,"about_ca_topic_score_gemma":0.003145281,"domain_scores_codex":[0.9999447,0.000008537051,0.000002446979,0.00001101292,0.00001279929,0.00002050553],"domain_scores_gemma":[0.9999299,0.00002346695,0.0000128519,0.000009175586,0.00001271396,0.00001179212],"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":[0.002037738,0.00009865938,0.009816173,0.0002625533,0.0001126355,0.0006590691,0.000484888,0.06679783,0.8951142,0.005831528,0.0003776416,0.01840701],"study_design_scores_gemma":[0.0001511587,0.001469009,0.0193589,0.0000372958,0.00009988274,0.0003856646,0.0005310305,0.1109472,0.8618022,0.001241685,0.003895613,0.00008031914],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9984659,0.000196792,0.0005480052,0.00001311231,0.000001086321,0.000002471387,0.00008116152,0.000005652719,0.0006858118],"genre_scores_gemma":[0.9992329,0.0001374157,0.0002887691,0.000003213002,4.337516e-7,0.000004252925,0.00013957,0.000003670883,0.0001897985],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003120219,"threshold_uncertainty_score":0.006204128,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2766625864","doi":"10.1142/s0219633617500729","title":"Molecular dynamics simulations for CL-20/TNT co-crystal based polymer-bonded explosives","year":2017,"lang":"en","type":"article","venue":"Journal of Theoretical and Computational Chemistry","topic":"Energetic Materials and Combustion","field":"Engineering","cited_by":11,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of British Columbia","funders":"","keywords":"Polystyrene; Polymer; Crystal (programming language); Binding energy; Crystallography; Materials science; Molecular dynamics; Trinitrotoluene; Physics; Physical chemistry; Chemistry; Explosive material; Computational chemistry; Atomic physics; Organic chemistry; Composite material","authors":[{"name":"Qiang Cao","is_ca":false},{"name":"Ji Jun Xiao","is_ca":false},{"name":"Pei Gao","is_ca":false},{"name":"Shen Shen Li","is_ca":false},{"name":"Feng Zhao","is_ca":false},{"name":"Yan Alexander Wang","is_ca":true},{"name":"He Ming Xiao","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.005175645325211606,"gpt":0.2347888902616234,"spread":0.2296132449364118,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000286955,0.0007058579,0.00118389,0.0005293435,0.001291633,0.0007119465,0.001703589,0.001730513,0.006547733],"category_scores_gemma":[0.001211238,0.0005620884,0.0008190856,0.0008667264,0.0008282373,0.000715028,0.0006229221,0.001614781,0.0004015412],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001716573,"about_ca_system_score_gemma":0.001993465,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.02495014,"about_ca_topic_score_gemma":0.01606527,"domain_scores_codex":[0.9998236,0.00003209539,0.000006105503,0.0000343785,0.00004149023,0.00006231374],"domain_scores_gemma":[0.9994298,0.0002791088,0.0000404673,0.00002157978,0.0001223925,0.0001066475],"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":[0.0002963072,0.0002625457,0.003526906,0.0001464134,0.00009905201,0.0003459196,0.0002022386,0.981775,0.005209227,0.004791051,0.001048861,0.002296453],"study_design_scores_gemma":[0.00006779966,0.00007695416,0.000828995,0.00001368084,0.00001657029,0.00001497022,0.00007586557,0.9969149,0.0009729838,0.0004775198,0.000527749,0.0000120149],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9814218,0.0003726879,0.006332623,0.0004390489,0.00006281673,0.00007991382,0.001047816,0.0001465668,0.01009669],"genre_scores_gemma":[0.9838458,0.0003438996,0.0103587,0.0001775993,0.00002198921,0.0003700315,0.001791224,0.0001028785,0.002987907],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02495014,"threshold_uncertainty_score":0.04960984,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1975991825","doi":"10.1142/s0219633603000410","title":"Ab Initio/RRKM Study of Dissociation Mechanism of Benzene Trication","year":2003,"lang":"en","type":"article","venue":"Journal of Theoretical and Computational Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":10,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Université de Sherbrooke","funders":"","keywords":"Chemistry; Isomerization; Dissociation (chemistry); Exothermic reaction; Transition state; Kinetic energy; Ab initio; Computational chemistry; Benzene; Physical chemistry; Physics; Quantum mechanics","authors":[{"name":"T. S. Zyubin","is_ca":false},{"name":"G.-S. Kim","is_ca":false},{"name":"Alexander M. Mebel","is_ca":false},{"name":"S. H. Lin","is_ca":false},{"name":"André D. Bandrauk","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.005376805440865017,"gpt":0.2434520692049973,"spread":0.2380752637641322,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005651742,0.0008038657,0.001467025,0.001146698,0.001643568,0.0008872494,0.002019678,0.00147051,0.006629433],"category_scores_gemma":[0.0007809741,0.0005127598,0.001076278,0.001162627,0.0006794206,0.0008287979,0.0007121141,0.001102323,0.000813826],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001689318,"about_ca_system_score_gemma":0.00183246,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01952589,"about_ca_topic_score_gemma":0.01543385,"domain_scores_codex":[0.9996393,0.00008543544,0.000009384487,0.0000258527,0.0001174733,0.0001225482],"domain_scores_gemma":[0.9995437,0.0001796636,0.00004054536,0.00005612672,0.000130203,0.00004967243],"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":[0.0003802979,0.0001836697,0.002461687,0.0009077432,0.0001487027,0.0009734369,0.0002593367,0.9378994,0.007009314,0.03713153,0.004735336,0.007909553],"study_design_scores_gemma":[0.00007159117,0.00005825169,0.0009436359,0.00003034331,0.00002029928,0.00004496317,0.00008996834,0.9939196,0.0009836012,0.003293519,0.0005252375,0.00001893166],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8946003,0.002483978,0.03354917,0.001035071,0.0001660797,0.0001480067,0.002669544,0.0009063561,0.06444155],"genre_scores_gemma":[0.9881288,0.0005185902,0.008036379,0.0001656923,0.00003302892,0.0001527993,0.0008553649,0.0001277995,0.001981606],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01952589,"threshold_uncertainty_score":0.03882444,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2061599584","doi":"10.1142/s0219633612500964","title":"DENSITY FUNCTIONAL THEORY STUDY OF THE PHOTOELECTRON SPECTRA OF 5-METHYLTETRAZOLE","year":2012,"lang":"en","type":"article","venue":"Journal of Theoretical and Computational Chemistry","topic":"Molecular Junctions and Nanostructures","field":"Engineering","cited_by":9,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of British Columbia","funders":"","keywords":"Tautomer; Valence (chemistry); Ionization; Chemistry; Ionization energy; Core electron; Spectral line; Atomic physics; Binding energy; Valence electron; Density functional theory; Electron; Molecule; Computational chemistry; Physics; Stereochemistry; Ion; Quantum mechanics","authors":[{"name":"Delano P. Chong","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.003299228257452407,"gpt":0.1901318642409571,"spread":0.1868326359835047,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004463977,0.0004486692,0.0005301418,0.0008110424,0.000712883,0.000404565,0.001215505,0.0009494771,0.004988098],"category_scores_gemma":[0.000431969,0.0002198586,0.0006431785,0.0006594418,0.0004231155,0.0004389023,0.0003607124,0.0005519063,0.0003160636],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009651691,"about_ca_system_score_gemma":0.000631973,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.007044187,"about_ca_topic_score_gemma":0.006982794,"domain_scores_codex":[0.9997869,0.00004520234,0.000005718568,0.00001377915,0.00008531199,0.00006305853],"domain_scores_gemma":[0.9998147,0.00007836259,0.00001459448,0.00002039809,0.00004880515,0.00002332329],"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":[0.0007154699,0.0004160263,0.006605323,0.0008107584,0.0002086503,0.002921011,0.0004475839,0.7788669,0.04937112,0.1387758,0.005013925,0.01584742],"study_design_scores_gemma":[0.00002268011,0.00004292334,0.002391707,0.00001642294,0.00001023366,0.00006384314,0.00006445455,0.9920602,0.001925798,0.003088139,0.0002984928,0.00001512123],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9501931,0.0009569346,0.02436337,0.0006989892,0.00007344552,0.00005011431,0.0004051934,0.0001923437,0.02306649],"genre_scores_gemma":[0.9943364,0.0002013584,0.00296979,0.00007778731,0.00001066925,0.00004720649,0.0003009062,0.00001693662,0.002038956],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007044187,"threshold_uncertainty_score":0.01668686,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2019595164","doi":"10.1142/s0219633605001866","title":"ANALYTICAL DEVELOPMENT OF MULTICENTER OVERLAP-LIKE QUANTUM SIMILARITY INTEGRALS OVER SLATER TYPE ORBITALS AND NUMERICAL EVALUATION","year":2005,"lang":"en","type":"article","venue":"Journal of Theoretical and Computational Chemistry","topic":"Mathematical functions and polynomials","field":"Mathematics","cited_by":8,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Alberta","funders":"","keywords":"Slater integrals; Atomic orbital; Order of integration (calculus); Quantum mechanics; Fourier transform; Orbital overlap; Similarity (geometry); Slater-type orbital; Physics; Mathematics; Linear combination of atomic orbitals; Mathematical analysis; Computer science; Electron","authors":[{"name":"Lilian Berlu","is_ca":false},{"name":"Hassan Safouhi","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.03019510685794128,"gpt":0.3290648240874267,"spread":0.2988697172294854,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001759486,0.0005703818,0.0006970895,0.001217593,0.0005025493,0.0009168002,0.0009703194,0.0006723336,0.002727526],"category_scores_gemma":[0.004754573,0.0002777194,0.0005330528,0.001042649,0.001164108,0.002022619,0.0009868621,0.0008173095,0.0005387905],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007286612,"about_ca_system_score_gemma":0.0009575845,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0009452524,"about_ca_topic_score_gemma":0.0008867131,"domain_scores_codex":[0.9994707,0.0001784361,0.00003145738,0.00002976232,0.000240328,0.00004942597],"domain_scores_gemma":[0.9991406,0.0004128691,0.00008982412,0.0001123726,0.0001977564,0.00004662085],"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":[0.00003542571,0.00004403784,0.000376477,0.0001313871,0.00001622377,0.0002075667,0.0002028464,0.1116504,0.006463464,0.8592116,0.0006475758,0.02101301],"study_design_scores_gemma":[0.000008106397,0.00002004301,0.000146363,0.00001821179,0.000004887941,0.00008711078,0.00004325126,0.89933,0.00219129,0.09683375,0.001303878,0.00001308191],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.03452311,0.0002314431,0.9539985,0.0001449163,0.0000301136,0.00004521173,0.0000284853,0.0001644514,0.01083383],"genre_scores_gemma":[0.6297014,0.0007503459,0.3632329,0.00008917434,0.00006723937,0.0002394499,0.00007832381,0.0002235474,0.005617425],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.002727526,"threshold_uncertainty_score":0.009305179,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2006413965","doi":"10.1142/s0219633614500217","title":"First principles study on energetic, structural, and electronic properties of defective g-<font>C</font><sub>3</sub><font>N</font><sub>4</sub>-zz3 nanotubes","year":2014,"lang":"en","type":"article","venue":"Journal of Theoretical and Computational Chemistry","topic":"MXene and MAX Phase Materials","field":"Materials Science","cited_by":7,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Toronto","funders":"University of Toronto; Government of Ontario; Compute Canada","keywords":"Vacancy defect; Atom (system on chip); Density functional theory; Nanotube; Font; Electronic structure; Materials science; Range (aeronautics); Atomic physics; Carbon nanotube; Molecular physics; Chemistry; Crystallography; Nanotechnology; Physics; Computational chemistry","authors":[{"name":"Seifollah Jalili","is_ca":false},{"name":"Farzad Molani","is_ca":false},{"name":"Jeremy Schofield","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.008515534791928363,"gpt":0.2191557312833609,"spread":0.2106401964914326,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0007550821,0.0008062212,0.001602484,0.0007485649,0.001271552,0.0007611825,0.001321535,0.001457658,0.003160196],"category_scores_gemma":[0.000640018,0.0005763497,0.001050724,0.0006200002,0.001016827,0.0006645455,0.0005067987,0.0007647098,0.0002416031],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001046271,"about_ca_system_score_gemma":0.001177909,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004734219,"about_ca_topic_score_gemma":0.008029263,"domain_scores_codex":[0.9997719,0.0000545913,0.000005110131,0.00001367146,0.00009167388,0.00006305271],"domain_scores_gemma":[0.9995843,0.0002052344,0.0000374456,0.00004532094,0.00009204622,0.00003578691],"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":[0.0002323321,0.0002925715,0.003363571,0.0007951067,0.0001587689,0.001003774,0.0002213388,0.8924323,0.02573693,0.06480722,0.002094999,0.008860899],"study_design_scores_gemma":[0.00004691394,0.0001028146,0.001735202,0.00002819792,0.00002480288,0.00007102654,0.00009303908,0.990058,0.002126543,0.005311835,0.0003861887,0.00001550814],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9532906,0.0008388352,0.02442389,0.0005038568,0.00004371538,0.0001093099,0.000430156,0.0002077576,0.02015189],"genre_scores_gemma":[0.9883377,0.0004451696,0.008342206,0.000110254,0.00001739645,0.0001530792,0.0003108846,0.00006493927,0.002218259],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004734219,"threshold_uncertainty_score":0.01057196,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2135120637","doi":"10.1142/s0219633607003350","title":"TOPOLOGICAL STUDY OF REACTIVE POTENTIAL-ENERGY SURFACES FROM MODEL DIABATIC STATES COUPLED TO SURROUNDING MEDIA","year":2007,"lang":"en","type":"article","venue":"Journal of Theoretical and Computational Chemistry","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":6,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Laurentian University","funders":"","keywords":"Diabatic; Potential energy; Physics; Phase space; Topology (electrical circuits); Maxima and minima; Field (mathematics); Quantum; Phase diagram; Parameter space; Quantum mechanics; Phase (matter); Adiabatic process; Mathematics; Geometry","authors":[{"name":"Gustavo A. Arteca","is_ca":true},{"name":"Jean Pierre Rank","is_ca":true},{"name":"O. Tapia","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.007107617340523285,"gpt":0.2554310103563558,"spread":0.2483233930158325,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003956991,0.0005608131,0.0004718942,0.0008277916,0.00076725,0.001199314,0.001028401,0.001019607,0.004556274],"category_scores_gemma":[0.001594365,0.0003200785,0.0004996074,0.0004962689,0.001115603,0.001032367,0.0006819977,0.0006447594,0.0002313566],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000693202,"about_ca_system_score_gemma":0.0004255919,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004886767,"about_ca_topic_score_gemma":0.000349302,"domain_scores_codex":[0.9998596,0.00004353324,0.00000590193,0.00001661228,0.00004626688,0.00002807293],"domain_scores_gemma":[0.9995576,0.000225636,0.00004545243,0.00006914283,0.00004165663,0.00006050434],"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":[0.0001744845,0.0001584775,0.001765348,0.0001500248,0.00006541651,0.0005336588,0.0002329842,0.3740953,0.04040165,0.5761164,0.0005654244,0.00574087],"study_design_scores_gemma":[0.00002348997,0.00004436049,0.0004403671,0.000005769442,0.000009961848,0.00007799755,0.00006072712,0.9363521,0.00340948,0.05923088,0.0003264962,0.00001829682],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9250698,0.0001224221,0.05589518,0.0002406818,0.00002624592,0.00005611516,0.0001154179,0.0001610277,0.01831307],"genre_scores_gemma":[0.993425,0.00005891306,0.005245248,0.00002060747,0.00000723437,0.00006132523,0.00008568154,0.00004374416,0.001052204],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004556274,"threshold_uncertainty_score":0.01524222,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1970195269","doi":"10.1142/s0219633608004374","title":"ANALYTICAL TREATMENT OF NUCLEAR MAGNETIC SHIELDING TENSOR INTEGRALS OVER EXPONENTIAL-TYPE FUNCTIONS","year":2008,"lang":"en","type":"article","venue":"Journal of Theoretical and Computational Chemistry","topic":"Mathematical functions and polynomials","field":"Mathematics","cited_by":6,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Electromagnetic shielding; Slater integrals; Order of integration (calculus); Fourier transform; Trigonometric integral; Tensor (intrinsic definition); Operator (biology); Physics; Mathematical analysis; Exponential function; Mathematics; Pure mathematics; Quantum mechanics; Chemistry","authors":[{"name":"Lilian Berlu","is_ca":true},{"name":"Hassan Safouhi","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.03115288013496624,"gpt":0.2851536266041549,"spread":0.2540007464691887,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001494693,0.0006171101,0.0006466669,0.0009672711,0.0005125797,0.0009743311,0.001357631,0.0007816912,0.002969677],"category_scores_gemma":[0.002900935,0.0002156468,0.0006506593,0.0009187126,0.0009984833,0.001471468,0.0007736945,0.0009525575,0.0008212872],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007877635,"about_ca_system_score_gemma":0.001187208,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001584883,"about_ca_topic_score_gemma":0.001396562,"domain_scores_codex":[0.9996957,0.00008472031,0.00001245323,0.00001991904,0.0001443742,0.00004301014],"domain_scores_gemma":[0.9991572,0.000372253,0.00007279073,0.0001061917,0.0002429254,0.00004866122],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.00007027089,0.00006941499,0.0004264338,0.0002309083,0.00002402632,0.0003676226,0.0002481566,0.5014225,0.0098394,0.4571797,0.0009984926,0.02912316],"study_design_scores_gemma":[0.000007158844,0.00001447171,0.00007591944,0.00001465162,0.000004864127,0.00006226748,0.00003266388,0.9730641,0.001660158,0.02392516,0.001129744,0.000008814871],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.04100407,0.0005444137,0.9400722,0.0001719931,0.00005375712,0.00004342753,0.00004964454,0.0002703368,0.01779017],"genre_scores_gemma":[0.6327736,0.001838629,0.3500053,0.0001375495,0.0001193742,0.0001936942,0.0001322481,0.0004134532,0.01438612],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.002969677,"threshold_uncertainty_score":0.009934604,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W3210469971","doi":"10.1142/s0219633620420018","title":"Characterizing the water wire in the Gramicidin channel found by Monte Carlo sampling using continuum electrostatics and in molecular dynamics trajectories with conventional or polarizable force fields","year":2020,"lang":"en","type":"article","venue":"Journal of Theoretical and Computational Chemistry","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":5,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Calgary","funders":"Natural Sciences and Engineering Research Council of Canada; National Science Foundation","keywords":"Chemistry; Polarizability; Chemical physics; Molecular dynamics; Electrostatics; Dipole; Molecule; Water model; Intermolecular force; Langevin dynamics; Gramicidin; Computational chemistry; Potential of mean force; Statistical physics; Physics; Physical chemistry; Membrane; Organic chemistry","authors":[{"name":"Yingying Zhang","is_ca":false},{"name":"Kamran Haider","is_ca":false},{"name":"Divya Kaur","is_ca":false},{"name":"Van A. Ngo","is_ca":false},{"name":"Xiuhong Cai","is_ca":false},{"name":"Junjun Mao","is_ca":false},{"name":"Umesh Khaniya","is_ca":false},{"name":"Xuyu Zhu","is_ca":false},{"name":"Sergei Y. Noskov","is_ca":true},{"name":"Themis Lazaridis","is_ca":false},{"name":"M. R. Gunner","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.00853374566135221,"gpt":0.2379674772081333,"spread":0.2294337315467811,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002499095,0.0002316328,0.0002300478,0.0002784918,0.0004105954,0.000415993,0.0004825778,0.0005833299,0.0006959411],"category_scores_gemma":[0.0006931451,0.0001677636,0.0002334795,0.0003376131,0.0005422177,0.0005613246,0.0003044037,0.0003553873,0.00005497911],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007441581,"about_ca_system_score_gemma":0.000640486,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00917383,"about_ca_topic_score_gemma":0.005697351,"domain_scores_codex":[0.9999341,0.00001457502,0.000002506649,0.00001157664,0.00001782399,0.0000193854],"domain_scores_gemma":[0.9998049,0.00009981641,0.00002379702,0.0000200918,0.00002421884,0.000027189],"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":[0.0001438378,0.00009866462,0.004546891,0.00005914694,0.00002768642,0.0002757755,0.0001287146,0.9510409,0.02196925,0.01676513,0.000293618,0.004650311],"study_design_scores_gemma":[0.00001167699,0.00001838649,0.0004720977,0.000003368556,0.000002819762,0.000009536358,0.00001575558,0.9963552,0.001684321,0.001306581,0.000115926,0.000004307561],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.964161,0.0001441363,0.03300627,0.0001333016,0.00001328096,0.00002700405,0.0001177344,0.0001191134,0.002278023],"genre_scores_gemma":[0.9836541,0.000109618,0.01547031,0.00003563421,0.00000494223,0.00003197747,0.0001210582,0.00003519308,0.0005371608],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00917383,"threshold_uncertainty_score":0.01824087,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2515902344","doi":"10.1142/s0219633616500541","title":"Molecular dynamics simulation and free energy analysis of the interaction of platinum-based anti-cancer drugs with DNA","year":2016,"lang":"en","type":"article","venue":"Journal of Theoretical and Computational Chemistry","topic":"DNA and Nucleic Acid Chemistry","field":"Biochemistry, Genetics and Molecular Biology","cited_by":4,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Toronto","funders":"","keywords":"DNA; Chemistry; Molecular dynamics; Guanine; Hydrogen bond; Cisplatin; Nucleotide; Dodecameric protein; Base pair; Platinum; Oxaliplatin; A-DNA; Stereochemistry; Computational chemistry; Biophysics; Crystallography; Molecule; Biochemistry; Cancer; Organic chemistry; Biology","authors":[{"name":"Seifollah Jalili","is_ca":false},{"name":"Mina Maddah","is_ca":false},{"name":"Jeremy Schofield","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.002424567266695765,"gpt":0.222898548594587,"spread":0.2204739813278912,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004385311,0.0006175869,0.001182766,0.0005929922,0.001312271,0.0006354492,0.001212638,0.001658556,0.003577633],"category_scores_gemma":[0.001254313,0.0005109067,0.001064658,0.0009516389,0.0006932,0.000660625,0.0005786027,0.00119071,0.0002948688],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00131822,"about_ca_system_score_gemma":0.001866239,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.02088297,"about_ca_topic_score_gemma":0.01054853,"domain_scores_codex":[0.9997948,0.0000635425,0.000008891012,0.00002807926,0.00004567547,0.000059044],"domain_scores_gemma":[0.9993647,0.0003505031,0.00004463982,0.00003199521,0.0001329449,0.00007516783],"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":[0.0001130056,0.000122925,0.002048078,0.00009462575,0.00005190867,0.00019525,0.00008191285,0.9885601,0.002447479,0.003938033,0.000532024,0.001814606],"study_design_scores_gemma":[0.00002322599,0.00003235823,0.0004572347,0.000006934844,0.000007166398,0.000007740939,0.00002250149,0.9982336,0.0004149931,0.0005002563,0.0002864792,0.000007480334],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9496322,0.0007933046,0.02994923,0.0008622145,0.0001176643,0.0001233986,0.001181474,0.0002956878,0.01704498],"genre_scores_gemma":[0.9744412,0.0005384602,0.01957881,0.0001631477,0.00002432804,0.0004955415,0.00132226,0.00009285704,0.003343353],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02088297,"threshold_uncertainty_score":0.0415228,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2072039124","doi":"10.1142/s0219633612500320","title":"THEORETICAL STUDY OF THE REGIOSELECTIVITY OF THE ADDITION OF THE TRIPLET OXYGEN ATOM TO UNSYMMETRICAL SUBSTITUTED ALKENES","year":2012,"lang":"en","type":"article","venue":"Journal of Theoretical and Computational Chemistry","topic":"Atmospheric chemistry and aerosols","field":"Earth and Planetary Sciences","cited_by":4,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Thompson Rivers University","funders":"","keywords":"Regioselectivity; Chemistry; Carbon atom; Reactivity (psychology); Oxygen atom; Atom (system on chip); Carbon fibers; Double bond; Computational chemistry; Oxygen; Photochemistry; Addition reaction; Molecule; Ring (chemistry); Organic chemistry; Catalysis; Materials science","authors":[{"name":"Boulanouar Messaoudı","is_ca":false},{"name":"Sidi Mohamed Mekelleche","is_ca":false},{"name":"Nelaine Mora‐Diez","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.007648689122984524,"gpt":0.211316044353928,"spread":0.2036673552309435,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0006168152,0.0007109857,0.001060096,0.001046995,0.001044133,0.0006688515,0.001391007,0.001093948,0.004095154],"category_scores_gemma":[0.001059347,0.0003672032,0.0009207675,0.0007755546,0.001215444,0.0008087654,0.0005617373,0.0006968938,0.0003305114],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000943711,"about_ca_system_score_gemma":0.0008377248,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003360703,"about_ca_topic_score_gemma":0.002778071,"domain_scores_codex":[0.9997616,0.00006528842,0.000005379652,0.000021339,0.00007397498,0.00007230244],"domain_scores_gemma":[0.9994431,0.0003331562,0.00005292877,0.00006130098,0.00007051339,0.00003893459],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0001145119,0.0001114592,0.001081984,0.000259895,0.00003660885,0.0003776255,0.00008792708,0.921759,0.005422771,0.06682217,0.0004874268,0.003438616],"study_design_scores_gemma":[0.00003764147,0.00005385201,0.0003382619,0.000007944982,0.00001197103,0.00002965853,0.00003074813,0.990818,0.001223023,0.00722143,0.0002197603,0.000007741775],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9218467,0.000598517,0.03148076,0.0004186509,0.00005267713,0.00009259056,0.0003210125,0.0001669959,0.04502221],"genre_scores_gemma":[0.992585,0.0003320248,0.00503801,0.000060456,0.00001770543,0.0001002641,0.0001112136,0.00004218207,0.001713022],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004095154,"threshold_uncertainty_score":0.01369971,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W1992038589","doi":"10.1142/s0219633607002782","title":"AN INTERESTING RELATIONSHIP BETWEEN INTERELECTRONIC DISTANCE AND THE CORRESPONDING COULOMB INTEGRAL","year":2007,"lang":"en","type":"article","venue":"Journal of Theoretical and Computational Chemistry","topic":"Atomic and Molecular Physics","field":"Physics and Astronomy","cited_by":4,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"Memorial University of Newfoundland","funders":"","keywords":"Electron; Delocalized electron; Core electron; Coulomb; Physics; Singlet state; Atomic physics; Open shell; Chemistry; Quantum mechanics; Excited state","authors":[{"name":"Joshua W. Hollett","is_ca":true},{"name":"Raymond A. Poirier","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.006527992529830434,"gpt":0.2720028613405309,"spread":0.2654748688107005,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005592881,0.0003935517,0.000468596,0.001170876,0.0003644914,0.0007318729,0.0009412307,0.0006618475,0.002256695],"category_scores_gemma":[0.004350595,0.0001738061,0.0001709655,0.0008611291,0.0008104618,0.001334759,0.0007253168,0.001295783,0.0003541381],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003337341,"about_ca_system_score_gemma":0.0002076949,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001776633,"about_ca_topic_score_gemma":0.0003019998,"domain_scores_codex":[0.9995708,0.00006239733,0.00002278493,0.0001090026,0.0001817556,0.00005330819],"domain_scores_gemma":[0.9983268,0.001128479,0.0001294059,0.0001539846,0.0001853541,0.0000760023],"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":[0.0005396217,0.0005180679,0.01158978,0.001313663,0.0002856304,0.003003391,0.0007745743,0.04694365,0.202821,0.602055,0.005497007,0.1246586],"study_design_scores_gemma":[0.0001835751,0.0008317847,0.06352214,0.0003227373,0.0002226112,0.008100627,0.0008071797,0.2243507,0.1402966,0.5358525,0.02488719,0.0006224144],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7646744,0.01174769,0.1188211,0.001417917,0.0005871998,0.00007673795,0.0004315359,0.001428549,0.1008147],"genre_scores_gemma":[0.9908372,0.000729328,0.006291528,0.0001194412,0.00003104349,0.00001705858,0.000102755,0.00005807669,0.001813565],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002256695,"threshold_uncertainty_score":0.007549405,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2376656713","doi":"10.1142/s0219633616500346","title":"Computational (DFT and MP2) and spectral interpretations, normal coordinate analysis, force constants and barriers to internal rotations of Trimethylacetonitrile","year":2016,"lang":"en","type":"article","venue":"Journal of Theoretical and Computational Chemistry","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":3,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Saskatchewan","funders":"","keywords":"Conformational isomerism; Basis set; Physics; Crystallography; Molecule; Quantum mechanics; Combinatorics; Chemistry; Mathematics","authors":[{"name":"Tarek A. Mohamed","is_ca":false},{"name":"Ibrahim A. Shaaban","is_ca":false},{"name":"Usama A. Soliman","is_ca":false},{"name":"Lee D. Wilson","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.002801972186428147,"gpt":0.2430547040104786,"spread":0.2402527318240504,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0007236152,0.001032059,0.001944488,0.001277493,0.001359693,0.0007979479,0.002243165,0.001764134,0.01191396],"category_scores_gemma":[0.001421155,0.0005410131,0.0009099203,0.001862422,0.0007719112,0.0007057962,0.0008605156,0.001631287,0.0007999266],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001412722,"about_ca_system_score_gemma":0.001807654,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.009418762,"about_ca_topic_score_gemma":0.01242325,"domain_scores_codex":[0.9996895,0.00009358186,0.00001037377,0.00002932588,0.0001049723,0.00007229349],"domain_scores_gemma":[0.9993154,0.0004337688,0.00003454009,0.00005041976,0.0001140018,0.00005193355],"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":[0.0004204632,0.0002937513,0.001176969,0.001079241,0.00010467,0.0005664818,0.000143915,0.9514508,0.005140068,0.02178813,0.006930155,0.01090522],"study_design_scores_gemma":[0.00008838067,0.0001604708,0.0007908216,0.00004524041,0.0000338921,0.00003249768,0.0001064709,0.9924464,0.001640841,0.003186888,0.001443903,0.00002433347],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9028781,0.001766137,0.03584785,0.001303355,0.0001843029,0.0002899339,0.009576272,0.0009952351,0.04715879],"genre_scores_gemma":[0.9527818,0.0009790172,0.03509934,0.0003578075,0.00009166062,0.001185823,0.00452593,0.0003458866,0.004632737],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01191396,"threshold_uncertainty_score":0.03985614,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2580563283","doi":"10.1142/s0219633617500122","title":"Multi-step modeling of liquid crystals using <i>ab initio</i> molecular packing and hybrid quantum mechanics/molecular mechanics simulations","year":2017,"lang":"en","type":"article","venue":"Journal of Theoretical and Computational Chemistry","topic":"Liquid Crystal Research Advancements","field":"Materials Science","cited_by":3,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"McGill University","funders":"U.S. Department of Energy","keywords":"Polarizability; Molecular dynamics; Density functional theory; Raman spectroscopy; Ab initio; Molecular physics; Isotropy; Force field (fiction); Liquid crystal; Chemistry; Molecular mechanics; Chemical physics; Materials science; Relaxation (psychology); Computational chemistry; Molecule; Physics; Optics; Quantum mechanics","authors":[{"name":"Hang Hu","is_ca":true},{"name":"Alejandro D. Rey","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02997673455658594,"gpt":0.3187402249751203,"spread":0.2887634904185343,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003192791,0.0004474451,0.0007652409,0.0004957845,0.00066633,0.0007680755,0.001610497,0.001217755,0.003354075],"category_scores_gemma":[0.0006868531,0.0004243685,0.0006451378,0.0007826404,0.0005234069,0.0004813335,0.0005353951,0.0008075375,0.0003558085],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00124254,"about_ca_system_score_gemma":0.001700414,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01496569,"about_ca_topic_score_gemma":0.008693536,"domain_scores_codex":[0.9998177,0.00004605311,0.000007518595,0.00001771122,0.00007606833,0.00003507678],"domain_scores_gemma":[0.999607,0.0002085558,0.00004002152,0.00003436263,0.0000741802,0.0000357839],"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":[0.00002311562,0.00004087517,0.0003755161,0.00003129635,0.00001331732,0.00004969834,0.00001868832,0.9921303,0.001761921,0.00396802,0.0002099258,0.001377267],"study_design_scores_gemma":[0.000003744019,0.000005279536,0.00005872426,0.000001577976,0.000001056739,0.000002896878,0.000002703506,0.9992946,0.0002607488,0.0002308507,0.0001358891,0.000001741509],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6487051,0.0006525143,0.3036994,0.0008102902,0.0001198987,0.0004576989,0.002708696,0.001223228,0.04162325],"genre_scores_gemma":[0.8956414,0.0003627569,0.09645393,0.0001399896,0.00003076504,0.001074592,0.0009563621,0.0001887442,0.005151514],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01496569,"threshold_uncertainty_score":0.02975714,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2033963949","doi":"10.1142/s0219633611006372","title":"STUDY OF THE S<sub>1</sub> AND S<sub>2</sub> EXCITED STATES OF GAS-PHASE PROTONATED SCHIFF BASE RETINAL CHROMOPHORES IN ONE AND TWO PHOTON ABSORPTION","year":2011,"lang":"en","type":"article","venue":"Journal of Theoretical and Computational Chemistry","topic":"Photoreceptor and optogenetics research","field":"Neuroscience","cited_by":2,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false},"ca_institutions":"University of Alberta","funders":"Fundamental Research Funds for the Central Universities; National Natural Science Foundation of China","keywords":"Excited state; Chromophore; Protonation; Chemistry; Photochemistry; Schiff base; Retinal; Atomic physics; Crystallography; Physics; Organic chemistry","authors":[{"name":"Yuanzuo Li","is_ca":false},{"name":"Peng Song","is_ca":false},{"name":"Ying Shi","is_ca":false},{"name":"Yong Ding","is_ca":false},{"name":"Fengjie Zhou","is_ca":false},{"name":"Meiyu Zhao","is_ca":true},{"name":"Maodu Chen","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.02881810582284358,"gpt":0.2883921794185962,"spread":0.2595740735957527,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002409512,0.0003233021,0.0002642467,0.0002880599,0.0005333349,0.0002353938,0.0005752712,0.0005843905,0.002297689],"category_scores_gemma":[0.0004146192,0.0002275177,0.0004660939,0.0003009014,0.0007678662,0.0007011844,0.0003288939,0.0006667087,0.0001636519],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007267215,"about_ca_system_score_gemma":0.0003794777,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001553873,"about_ca_topic_score_gemma":0.001404599,"domain_scores_codex":[0.9998983,0.00001708162,0.000002769322,0.00002172195,0.00003941155,0.00002064883],"domain_scores_gemma":[0.9997886,0.0001202961,0.00003026559,0.00001624736,0.00002569746,0.00001886194],"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":[0.0005415599,0.0001818563,0.005539075,0.000565275,0.00009495553,0.001053207,0.0006839916,0.06874107,0.8487346,0.05536438,0.0008907559,0.0176091],"study_design_scores_gemma":[0.00005519031,0.0003791655,0.01185948,0.00003861696,0.00005576551,0.0007041494,0.0004592754,0.6844659,0.2885128,0.01222114,0.001171742,0.00007672697],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9773591,0.0004847423,0.01620534,0.0001920228,0.00001494464,0.00001883584,0.00009956229,0.0001200071,0.005505406],"genre_scores_gemma":[0.9958224,0.000217868,0.003198853,0.00002583206,0.000002251428,0.00001637529,0.00006214753,0.00001458303,0.0006395952],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002297689,"threshold_uncertainty_score":0.007686555,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2237116637","doi":"10.1142/s021963361650005x","title":"Large scale vibrational calculations on IVR in <i>S</i><sub>0</sub> thiophosgene","year":2015,"lang":"en","type":"article","venue":"Journal of Theoretical and Computational Chemistry","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":1,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"Brock University","funders":"National Research Council Canada","keywords":"Chemistry; Excitation; Dissociation (chemistry); Rotational–vibrational coupling; Atomic physics; Vibrational energy; Spectral line; Molecular physics; Physical chemistry; Infrared spectroscopy; Physics; Excited state; Quantum mechanics","authors":[{"name":"S. Rashev","is_ca":false},{"name":"D. C. Moule","is_ca":true}],"retraction":null,"screen_n_in":null,"score":{"opus":0.006467646605599744,"gpt":0.2418893309918679,"spread":0.2354216843862682,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003289482,0.000732377,0.0006793193,0.0004181353,0.0006183718,0.00040519,0.001051248,0.0007816837,0.003736576],"category_scores_gemma":[0.0006808232,0.0002834931,0.0006177053,0.0004523821,0.000821229,0.0007175961,0.0005834455,0.0007853564,0.0004280627],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007097012,"about_ca_system_score_gemma":0.000489226,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003055746,"about_ca_topic_score_gemma":0.003273244,"domain_scores_codex":[0.9998878,0.00002072128,0.000002850749,0.00001232319,0.00004301517,0.000033264],"domain_scores_gemma":[0.9996817,0.0001668509,0.00003024648,0.00004866597,0.00004907827,0.00002339981],"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":[0.0001332728,0.00006364318,0.000972902,0.0002705187,0.00004336546,0.000371346,0.000160977,0.9492453,0.02457765,0.01855212,0.0006664703,0.004942329],"study_design_scores_gemma":[0.00004367309,0.00008759757,0.0009137979,0.00001442151,0.00002308865,0.00003957209,0.0001233265,0.9868352,0.00698574,0.004246213,0.0006680298,0.00001930458],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9443114,0.0003388462,0.03392778,0.0003090044,0.00004344935,0.00005100282,0.0003925039,0.0002908278,0.02033506],"genre_scores_gemma":[0.9908041,0.0002340876,0.006507488,0.00007659194,0.00001558414,0.00009093411,0.0002646522,0.0001317304,0.0018748],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003736576,"threshold_uncertainty_score":0.01250011,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null},{"id":"W2298746276","doi":"10.1142/s0219633616500176","title":"Combined experimental and theoretical studies on 4-(2-hydroxy-3-morpholin-4-yl-propoxy)-chromen-2-one","year":2016,"lang":"en","type":"article","venue":"Journal of Theoretical and Computational Chemistry","topic":"Synthesis and biological activity","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false},"ca_institutions":"","funders":"Council of Scientific and Industrial Research, India; Canadian Institute of Steel Construction","keywords":"Electronegativity; Chemistry; Chemical shift; Density functional theory; Basis set; Computational chemistry; HOMO/LUMO; Reactivity (psychology); Chloroform; Molecule; Proton NMR; Carbon-13 NMR; Electrophile; Physical chemistry; Stereochemistry; Organic chemistry","authors":[{"name":"Priyanka Priyanka","is_ca":false},{"name":"Sanjay K. Srivastava","is_ca":false},{"name":"Diksha Katiyar","is_ca":false}],"retraction":null,"screen_n_in":null,"score":{"opus":0.01672213538406075,"gpt":0.2670488337889833,"spread":0.2503266984049225,"validation_status":"score_only:v0-immature-baseline"},"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002672964,0.0002281879,0.000272607,0.0003247918,0.0002230003,0.0001425552,0.0004211136,0.000225208,0.004506872],"category_scores_gemma":[0.0002614407,0.0000989255,0.0002425138,0.0004768001,0.0002960302,0.0003122375,0.0001375042,0.0002581619,0.0002676915],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002404188,"about_ca_system_score_gemma":0.0001412421,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008232876,"about_ca_topic_score_gemma":0.0009262066,"domain_scores_codex":[0.999866,0.00002068606,0.000003530564,0.00002009186,0.000064718,0.00002493928],"domain_scores_gemma":[0.999878,0.00005812812,0.0000162519,0.0000097005,0.00003167305,0.0000061846],"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":[0.0003335942,0.00014507,0.0008572947,0.001000368,0.00002346888,0.0003156459,0.00009464148,0.02768636,0.952965,0.004040387,0.0004452749,0.01209276],"study_design_scores_gemma":[0.00003769354,0.000932101,0.007536541,0.00003670838,0.00006094383,0.0002651802,0.0002210896,0.0858204,0.8977665,0.001211466,0.006065201,0.00004617018],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9752762,0.003099094,0.007501346,0.0001405627,0.00003243316,0.00003295987,0.0005313347,0.0000704311,0.01331567],"genre_scores_gemma":[0.9940209,0.001122539,0.003436785,0.00002178739,0.00001171003,0.00002212632,0.0002212943,0.000006903103,0.001135885],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004506872,"threshold_uncertainty_score":0.01507705,"prediction_status":"machine_predicted_unvalidated"},"labels":[],"label_agreement":null}]}