Elvira R. Sayfutyarova
Elvira R. Sayfutyarova
Postdoctoral Researcher, Yale University
Verifierad e-postadress på yale.edu
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PySCF: the Python‐based simulations of chemistry framework
Q Sun, TC Berkelbach, NS Blunt, GH Booth, S Guo, Z Li, J Liu, J McClain, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (1), 2018
4912018
Automated construction of molecular active spaces from atomic valence orbitals
ER Sayfutyarova, Q Sun, GKL Chan, G Knizia
The Journal of Chemical Theory and Computation 13 (9), 4063–4078, 2017
872017
Recent developments in the PySCF program package
Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ...
The Journal of chemical physics 153 (2), 024109, 2020
592020
Charge transfer in cold Yb+Rb collisions
ER Sayfutyarova, AA Buchachenko, SA Yakovleva, AK Belyaev
Physical Review A 87 (5), 052717, 2013
342013
Constructing molecular π-orbital active spaces for multireference calculations of conjugated systems
ER Sayfutyarova, S Hammes-Schiffer
Journal of chemical theory and computation 15 (3), 1679-1689, 2019
232019
A state interaction spin-orbit coupling density matrix renormalization group method
ER Sayfutyarova, GKL Chan
The Journal of chemical physics 144 (23), 234301, 2016
212016
Pyscf: the python-based simulations of chemistry framework, 2017
Q Sun, TC Berkelbach, NS Blunt, GH Booth, S Guo, Z Li, J Liu, ...
URL https://onlinelibrary. wiley. com/doi/abs/10 1002, 0
19
Theoretical Study of C–H Bond Cleavage via Concerted Proton-Coupled Electron Transfer in Fluorenyl-Benzoates
ER Sayfutyarova, ZK Goldsmith, S Hammes-Schiffer
Journal of the American Chemical Society 140 (46), 15641-15645, 2018
122018
Electron-Coupled Double Proton Transfer in the Slr1694 BLUF Photoreceptor: A Multireference Electronic Structure Study
ER Sayfutyarova, JJ Goings, S Hammes-Schiffer
The Journal of Physical Chemistry B 123 (2), 439-447, 2019
112019
Electron paramagnetic resonance g-tensors from state interaction spin-orbit coupling density matrix renormalization group
ER Sayfutyarova, GKL Chan
The Journal of chemical physics 148 (18), 184103, 2018
112018
ET; Sun, C.; Sun, S
Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ...
N, 0
10
He–ThO(1Σ+) interactions at low temperatures: Elastic and inelastic collisions, transport properties, and complex formation in cold 4He gas
TV Tscherbul, ER Sayfutyarova, AA Buchachenko, A Dalgarno
The Journal of chemical physics 134 (14), 144301, 2011
72011
Strategies for Enhancing the Rate Constant of C–H Bond Cleavage by Concerted Proton-Coupled Electron Transfer
ER Sayfutyarova, YC Lam, S Hammes-Schiffer
Journal of the American Chemical Society 141 (38), 15183-15189, 2019
62019
Interactions of ThO (X) with He, Ne and Ar from the ab initio coupled cluster and symmetry adapted perturbation theory calculations
ER Sayfutyarova, AA Buchachenko, M Hapka, MM Szczęśniak, ...
Chemical Physics 399, 50-58, 2012
32012
Excited state molecular dynamics of photoinduced proton-coupled electron transfer in anthracene–phenol–pyridine triads
ER Sayfutyarova, S Hammes-Schiffer
The Journal of Physical Chemistry Letters 11 (17), 7109-7115, 2020
22020
Substituent Effects on Photochemistry of Anthracene-Phenol-Pyridine Triads Revealed by Multireference Calculations
ER Sayfutyarova, S Hammes-Schiffer
Journal of the American Chemical Society 142 (1), 487-494, 2019
12019
Glutamate Mediates Proton-Coupled Electron Transfer Between Tyrosines 730 and 731 in Escherichia coli Ribonucleotide Reductase
CR Reinhardt, ER Sayfutyarova, J Zhong, S Hammes-Schiffer
Journal of the American Chemical Society 143 (16), 6054-6059, 2021
2021
Photochemistry of conjugated systems with" black-box" multireference methods
E Sayfutyarova, S Hammes-Schiffer
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019
2019
Turning multiconfigurational methods into" black-box" routines for an accurate description of strongly correlated enzymatic systems
E Sayfutyarova
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019
2019
Automatic algorithms for the active space selection
E Sayfutyarova
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019
2019
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Artiklar 1–20