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
1607 2018 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
877 2020 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
208 2017 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
57 2019 A state interaction spin-orbit coupling density matrix renormalization group method ER Sayfutyarova, GK Chan
The Journal of Chemical Physics 144 (23), 2016
51 2016 Charge transfer in cold Yb ER Sayfutyarova, AA Buchachenko, SA Yakovleva, AK Belyaev
Physical Review A 87 (5), 052717, 2013
39 2013 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
29 2018 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
28 2019 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
27 2019 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
25 2018 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
17 2021 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
11 2020 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
10 2019 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
8 2011 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
5 2012 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
3 2022 Molecular π-orbital construction for non-planar conjugated systems ER Sayfutyarova
Journal of Chemical Theory and Computation 20 (1), 79-86, 2023
2 2023 Correction to “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 146 (41), 28596-28598, 2024
1 2024 Diverging Reaction Pathways and Key Intermediates in Ethylene Forming Enzyme C Wang, E Sayfutyarova
2025 Shapeshifting Ligands Mask Lewis Acidity of Dicationic Palladium (II) KD Sipps, WA Gibbs, ER Sayfutyarova, JL Kuo
ACS Catalysis 14 (23), 18045-18054, 2024
2024 
Garnet Kin-Lic ChanDivision of Chemistry and Chemical Engineering, California Institute of TechnologyZweryfikowany adres z caltech.edu
