المؤلفون: Tosaporn Sattasathuchana, Peng Xu, Colleen Bertoni, Yu Lim Kim, Sarom S. Leang, Buu Q. Pham, Mark S. Gordon

مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Genetics, Molecular Biology, Biotechnology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, related cutoff parameter, new cpu memory, level hierarchical parallelism, dynamic polarizability tensors, diffuse functions coupled, catalyzed aldol reaction, carbinolamine formation step, ab initio <, strong chemical interactions, effective fragment potential, covalently bonded systems, new parallel implementation, cut , explicit solvent effects, achieving high scalability, separated dimers ), r <, large systems, fragment pair, dispersion interactions, >< sub

Relation: https://figshare.com/articles/journal_contribution/The_Effective_Fragment_Molecular_Orbital_Method_Achieving_High_Scalability_and_Accuracy_for_Large_Systems/25359442

الاتاحة: https://doi.org/10.1021/acs.jctc.3c01309.s001
https://figshare.com/articles/journal_contribution/The_Effective_Fragment_Molecular_Orbital_Method_Achieving_High_Scalability_and_Accuracy_for_Large_Systems/25359442

المؤلفون: Tosaporn Sattasathuchana, Peng Xu, Colleen Bertoni, Yu Lim Kim, Sarom S. Leang, Buu Q. Pham, Mark S. Gordon

مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Genetics, Molecular Biology, Biotechnology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, related cutoff parameter, new cpu memory, level hierarchical parallelism, dynamic polarizability tensors, diffuse functions coupled, catalyzed aldol reaction, carbinolamine formation step, ab initio <, strong chemical interactions, effective fragment potential, covalently bonded systems, new parallel implementation, cut , explicit solvent effects, achieving high scalability, separated dimers ), r <, large systems, fragment pair, dispersion interactions, >< sub

Relation: https://figshare.com/articles/journal_contribution/The_Effective_Fragment_Molecular_Orbital_Method_Achieving_High_Scalability_and_Accuracy_for_Large_Systems/25359442

الاتاحة: https://doi.org/10.1021/acs.jctc.3c01309.s001

المؤلفون: Tosaporn Sattasathuchana, Peng Xu, Colleen Bertoni, Yu Lim Kim, Sarom S. Leang, Buu Q. Pham, Mark S. Gordon

مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Genetics, Molecular Biology, Biotechnology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, related cutoff parameter, new cpu memory, level hierarchical parallelism, dynamic polarizability tensors, diffuse functions coupled, catalyzed aldol reaction, carbinolamine formation step, ab initio <, strong chemical interactions, effective fragment potential, covalently bonded systems, new parallel implementation, cut , explicit solvent effects, achieving high scalability, separated dimers ), r <, large systems, fragment pair, dispersion interactions, >< sub

Relation: https://figshare.com/articles/dataset/The_Effective_Fragment_Molecular_Orbital_Method_Achieving_High_Scalability_and_Accuracy_for_Large_Systems/25359445

الاتاحة: https://doi.org/10.1021/acs.jctc.3c01309.s002
https://figshare.com/articles/dataset/The_Effective_Fragment_Molecular_Orbital_Method_Achieving_High_Scalability_and_Accuracy_for_Large_Systems/25359445

المؤلفون: Tosaporn Sattasathuchana, Peng Xu, Colleen Bertoni, Yu Lim Kim, Sarom S. Leang, Buu Q. Pham, Mark S. Gordon

مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Genetics, Molecular Biology, Biotechnology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, related cutoff parameter, new cpu memory, level hierarchical parallelism, dynamic polarizability tensors, diffuse functions coupled, catalyzed aldol reaction, carbinolamine formation step, ab initio <, strong chemical interactions, effective fragment potential, covalently bonded systems, new parallel implementation, cut , explicit solvent effects, achieving high scalability, separated dimers ), r <, large systems, fragment pair, dispersion interactions, >< sub

Relation: https://figshare.com/articles/dataset/The_Effective_Fragment_Molecular_Orbital_Method_Achieving_High_Scalability_and_Accuracy_for_Large_Systems/25359445

الاتاحة: https://doi.org/10.1021/acs.jctc.3c01309.s002