المؤلفون: Ben Shpiro (12024063), Marcel David Fabian (12024066), Eran Rabani (1304007), Roi Baer (1266066)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Biotechnology, Cancer, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, tryptophan zipper 2, fabian et al, centered basis sets, bond lengths estimated, >/<, 120 stochastic orbitals, å (∼ 1, >< sub ><, 2 × 10, systematic bias ), >< sub, systematic bias, stochastic dft, wiley interdiscip, system size, sufficiently small, statistical errors, small fragments, peptide solvated, nonorthogonal atom, main fragment, fragment approach, entire peptide

Relation: https://figshare.com/articles/journal_contribution/Forces_from_Stochastic_Density_Functional_Theory_under_Nonorthogonal_Atom-Centered_Basis_Sets/19097004

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00794.s001

المؤلفون: Marcel D. Fabian, Ben Shpiro, Roi Baer

المصدر: Journal of Chemical Theory and Computation. 18:2162-2170

مصطلحات موضوعية: Chemical Physics (physics.chem-ph), Physics - Chemical Physics, FOS: Physical sciences, Computational Physics (physics.comp-ph), Physical and Theoretical Chemistry, Physics - Computational Physics, Computer Science Applications

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eeb147c6f29278fcd63bb62a59584509
https://doi.org/10.1021/acs.jctc.1c00829

المؤلفون: Ben Shpiro, Marcel David Fabian, Eran Rabani, Roi Baer

المصدر: Journal of chemical theory and computation, vol 18, iss 3

مصطلحات موضوعية: Computer Software, Chemical Physics (physics.chem-ph), Quantitative Biology::Biomolecules, Chemical Physics, Theoretical and Computational Chemistry, Physics - Chemical Physics, FOS: Physical sciences, Biochemistry and Cell Biology, Physical and Theoretical Chemistry, Computer Science Applications

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5c9b132cb27f2995977550b548246fa7

المؤلفون: Fabian, Marcel D., Ben Shpiro, Roi Baer

المصدر: Journal of Chemical Theory & Computation; 4/12/2022, Vol. 18 Issue 4, p2162-2170, 9p

المؤلفون: Ben Shpiro, Marcel David Fabian, Roi Baer, Eran Rabani, Daniel Neuhauser

المصدر: Wiley Interdisciplinary Reviews Computational Molecular Science, vol 9, iss 6
Wiley Interdisciplinary Reviews: Computational Molecular Science, vol 9, iss 6

مصطلحات موضوعية: Density matrix, Computer science, physics.chem-ph, FOS: Physical sciences, 010402 general chemistry, 01 natural sciences, Biochemistry, Affordable and Clean Energy, Theoretical and Computational Chemistry, Physics - Chemical Physics, 0103 physical sciences, Materials Chemistry, Linear scale, Statistical physics, Physical and Theoretical Chemistry, Representation (mathematics), linear scaling, density functional theory, Chemical Physics (physics.chem-ph), 010304 chemical physics, Computational Physics (physics.comp-ph), Exascale computing, Orthogonal basis, 0104 chemical sciences, Computer Science Applications, Computational Mathematics, Range (mathematics), physics.comp-ph, Scalability, stochastic methods, Density functional theory, Physics - Computational Physics, Information Systems

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4e8d9f27a8ef8229e4786e673879b745