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Elvira R. Sayfutyarova
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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
12692018
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), 2020
5592020
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
1522017
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
462019
A state interaction spin-orbit coupling density matrix renormalization group method
ER Sayfutyarova, GK Chan
The Journal of Chemical Physics 144 (23), 2016
452016
Charge transfer in cold Yb+Rb collisions
ER Sayfutyarova, AA Buchachenko, SA Yakovleva, AK Belyaev
Physical Review A 87 (5), 052717, 2013
382013
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
282018
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
252019
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
242019
Electron paramagnetic resonance g-tensors from state interaction spin-orbit coupling density matrix renormalization group
ER Sayfutyarova, GK Chan
The Journal of Chemical Physics 148 (18), 2018
222018
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
132021
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
92020
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
92019
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), 2011
82011
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
52012
Structural and Thermodynamic Effects on the Kinetics of C–H Oxidation by Multisite Proton-Coupled Electron Transfer in Fluorenyl Benzoates
B Koronkiewicz, ER Sayfutyarova, SC Coste, BQ Mercado, ...
The Journal of organic chemistry 87 (5), 2997-3006, 2022
32022
Shapeshifting Ligand Masks Lewis Acidity of Dicationic Palladium (II)
K Sipps, W Gibbs, E Sayfutyarova, J Kuo
2024
Molecular π-Orbital Construction for Non-Planar Conjugated Systems
ER Sayfutyarova
Journal of Chemical Theory and Computation 20 (1), 79-86, 2023
2023
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
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