المؤلفون: János Sarka (1578577), Bill Poirier (1923898)

مصطلحات موضوعية: Biophysics, Medicine, Pharmacology, Biotechnology, Space Science, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, vibrational states throughout, vibrational spectroscopy calculation, notoriously computationally expensive, dynamically relevant range, atom acetonitrile molecule, full quantum dimensionality, computed states methods, 12 dimensions ), near spectroscopic accuracy, ∼ 4250 cm, three primary factors, 3 , dimensionality <, current methods, cn ), convergence accuracy, accuracy 10, “ hit, three goals, system size

Relation: https://figshare.com/articles/dataset/Hitting_the_Trifecta_How_to_Simultaneously_Push_the_Limits_of_Schro_dinger_Solution_with_Respect_to_System_Size_Convergence_Accuracy_and_Number_of_Computed_States/16989092

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00824.s001

المؤلفون: János Sarka (1578577), Bill Poirier (1923898)

مصطلحات موضوعية: Biophysics, Medicine, Pharmacology, Biotechnology, Space Science, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, vibrational states throughout, vibrational spectroscopy calculation, notoriously computationally expensive, dynamically relevant range, atom acetonitrile molecule, full quantum dimensionality, computed states methods, 12 dimensions ), near spectroscopic accuracy, ∼ 4250 cm, three primary factors, 3 , dimensionality <, current methods, cn ), convergence accuracy, accuracy 10, “ hit, three goals, system size

Relation: https://figshare.com/articles/dataset/Hitting_the_Trifecta_How_to_Simultaneously_Push_the_Limits_of_Schro_dinger_Solution_with_Respect_to_System_Size_Convergence_Accuracy_and_Number_of_Computed_States/16989098

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00824.s003

المؤلفون: János Sarka (1578577), Bill Poirier (1923898)

مصطلحات موضوعية: Biophysics, Medicine, Pharmacology, Biotechnology, Space Science, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, vibrational states throughout, vibrational spectroscopy calculation, notoriously computationally expensive, dynamically relevant range, atom acetonitrile molecule, full quantum dimensionality, computed states methods, 12 dimensions ), near spectroscopic accuracy, ∼ 4250 cm, three primary factors, 3 , dimensionality <, current methods, cn ), convergence accuracy, accuracy 10, “ hit, three goals, system size

Relation: https://figshare.com/articles/dataset/Hitting_the_Trifecta_How_to_Simultaneously_Push_the_Limits_of_Schro_dinger_Solution_with_Respect_to_System_Size_Convergence_Accuracy_and_Number_of_Computed_States/16989095

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00824.s002

المؤلفون: János Sarka (1578577), Bill Poirier (1923898)

مصطلحات موضوعية: Biophysics, Medicine, Pharmacology, Biotechnology, Space Science, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, vibrational states throughout, vibrational spectroscopy calculation, notoriously computationally expensive, dynamically relevant range, atom acetonitrile molecule, full quantum dimensionality, computed states methods, 12 dimensions ), near spectroscopic accuracy, ∼ 4250 cm, three primary factors, 3 , dimensionality <, current methods, cn ), convergence accuracy, accuracy 10, “ hit, three goals, system size

Relation: https://figshare.com/articles/dataset/Hitting_the_Trifecta_How_to_Simultaneously_Push_the_Limits_of_Schro_dinger_Solution_with_Respect_to_System_Size_Convergence_Accuracy_and_Number_of_Computed_States/16989101

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00824.s004