{"id":"W2768375180","doi":"10.1002/jcc.25102","title":"Quantum crystallography: A perspective","year":2017,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Enzyme Structure and Function","field":"Materials Science","cited_by":44,"is_retracted":false,"has_abstract":true,"ca_institutions":"Mount Saint Vincent University; Dalhousie University","funders":"Canada Foundation for Innovation; Mount Saint Vincent University; U.S. Naval Research Laboratory; Natural Sciences and Engineering Research Council of Canada; Georgetown University","keywords":"Quantum; Antisymmetry; Scattering; Density matrix; Formalism (music); Wave function; Idempotence; Physics; Quantum mechanics; Theoretical physics; Crystallography; Chemistry; Mathematics; Pure mathematics","routes":{"ca_aff":true,"ca_fund":true,"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":[0.004687405,0.001051696,0.001870934,0.002796554,0.001617245,0.004778584,0.002226304,0.003604175,0.003935807],"category_scores_gemma":[0.005332115,0.0008206943,0.001024405,0.002144119,0.01219455,0.007855183,0.002950773,0.007510033,0.001433859],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.004512122,"about_ca_system_score_gemma":0.002498232,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003121565,"about_ca_topic_score_gemma":0.001739223,"domain_scores_codex":[0.9981099,0.0009774832,0.00007649854,0.0001964526,0.0005460922,0.00009342616],"domain_scores_gemma":[0.9962209,0.002308938,0.0001125747,0.0006936919,0.0004873365,0.0001765199],"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":[0.000004149674,0.00001175846,0.00004162193,0.0001242232,0.000007480648,0.00002090476,0.00005748796,0.00155128,0.00009872389,0.9843876,0.003398789,0.01029606],"study_design_scores_gemma":[0.000007904824,0.00001204974,0.00005783329,0.00008444213,0.000002434241,0.00003768657,0.0000409796,0.004615888,0.0001011179,0.9581735,0.03685632,0.000009845953],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"review","genre_scores_codex":[0.005746696,0.2899317,0.466586,0.09705903,0.005918136,0.00009457827,0.0004085623,0.0006501623,0.133605],"genre_scores_gemma":[0.2443652,0.3680104,0.3235812,0.0154229,0.02484205,0.0006596288,0.0007545294,0.0006672395,0.02169675],"genre_candidate":"review","genre_consensus":null,"teacher_disagreement_score":0.004778584,"threshold_uncertainty_score":0.03273785,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01151736300409138,"score_gpt":0.2722081691736091,"score_spread":0.2606908061695177,"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."}}