| 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 | 1477 | 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 | 749 | 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 | 191 | 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 | 54 | 2019 |
| A state interaction spin-orbit coupling density matrix renormalization group method ER Sayfutyarova, GK Chan The Journal of Chemical Physics 144 (23), 2016 | 49 | 2016 |
| Charge transfer in cold Yb+Rb collisions ER Sayfutyarova, AA Buchachenko, SA Yakovleva, AK Belyaev Physical Review A 87 (5), 052717, 2013 | 38 | 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 | 28 | 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 | 26 | 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 | 25 | 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 | 23 | 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 | 13 | 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 |
| Diverging Reaction Pathways and Key Intermediates in Ethylene Forming Enzyme C Wang, E Sayfutyarova | | 2024 |
| Shapeshifting Ligands Mask Lewis Acidity of Dicationic Palladium (II) K Sipps, W Gibbs, E Sayfutyarova, J Kuo | | 2024 |
| 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 |
Garnet Kin-Lic ChanDivision of Chemistry and Chemical Engineering, California Institute of TechnologyVerified email at caltech.edu
