{"id":"W2137668604","doi":"10.1080/08927020108028294","title":"Two Algorithms for Defining Atoms and Molecules in Condensed Phases","year":2001,"lang":"en","type":"article","venue":"Molecular Simulation","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":8,"is_retracted":false,"has_abstract":true,"ca_institutions":"Queen's University","funders":"Engineering and Physical Sciences Research Council","keywords":"Dipole; Surface (topology); Plane (geometry); Electron density; Molecule; Planar; Phase (matter); Interpretation (philosophy); Work (physics); Atoms in molecules; Moment (physics); Electron; Chemistry; Statistical physics; Physics; Molecular physics; Thermodynamics; Mathematics; Classical mechanics; Quantum mechanics; Geometry; Computer science","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001560827,0.0007436834,0.00107079,0.001603463,0.0009462824,0.002792113,0.002981336,0.001274211,0.005238846],"category_scores_gemma":[0.005347667,0.0005448693,0.0009808639,0.001325911,0.00152087,0.003075618,0.002339587,0.001480116,0.001682049],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001052184,"about_ca_system_score_gemma":0.001234893,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001642217,"about_ca_topic_score_gemma":0.001750356,"domain_scores_codex":[0.9988305,0.0002977032,0.00009466552,0.0001659108,0.0005046317,0.0001065562],"domain_scores_gemma":[0.998477,0.0006108237,0.00008758377,0.0003002344,0.000434581,0.00008971559],"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":[0.0002573969,0.0001174932,0.001171217,0.0002852181,0.00006939484,0.0001107408,0.0004897294,0.1220251,0.01011869,0.5181676,0.00520474,0.3419827],"study_design_scores_gemma":[0.00009091396,0.00005322404,0.0001999612,0.00003154244,0.00001911946,0.00007652817,0.000108504,0.7632593,0.01142725,0.2050967,0.01960786,0.00002916059],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.004156056,0.00005364032,0.9942322,0.00006231151,0.00002493467,0.00006422233,0.00004264573,0.0004607087,0.0009032789],"genre_scores_gemma":[0.02655106,0.00006113164,0.9719605,0.00003462948,0.00001372857,0.0001303848,0.0001636412,0.0001611266,0.0009239484],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.005238846,"threshold_uncertainty_score":0.01752573,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01862016140212524,"score_gpt":0.3275028659569466,"score_spread":0.3088827045548213,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}