| Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability RM Parrish, LA Burns, DGA Smith, AC Simmonett, AE DePrince, ... Journal of Chemical Theory and Computation, 2017 | 1223 | 2017 |
| 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 | 732 | 2020 |
| Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry D Smith, L Burns, A Simmonett, R Parrish, M Schieber, R Galvelis, ... ChemRxiv, 2020 | 707 | 2020 |
| Symmetry decomposition of quantum chemical bond orders OV Sizova, LV Skripnikov, AY Sokolov Journal of Molecular Structure: THEOCHEM 870 (1-3), 1-9, 2008 | 107 | 2008 |
| A time-dependent formulation of multi-reference perturbation theory AY Sokolov, GKL Chan The Journal of Chemical Physics 144, 064102, 2016 | 66 | 2016 |
| Time-dependent N-electron valence perturbation theory with matrix product state reference wavefunctions for large active spaces and basis sets: Applications to the chromium … A Sokolov, S Guo, E Ronca, GK Chan The Journal of Chemical Physics 146, 244102, 2017 | 62 | 2017 |
| Third-order algebraic diagrammatic construction theory for electron attachment and ionization energies: Conventional and Green’s function implementation S Banerjee, AY Sokolov The Journal of Chemical Physics 151 (22), 224112, 2019 | 45 | 2019 |
| Multi-reference algebraic diagrammatic construction theory for excited states: General formulation and first-order implementation AY Sokolov The Journal of Chemical Physics 149 (20), 204113, 2018 | 41 | 2018 |
| Free Cyclooctatetraene Dianion: Planarity, Aromaticity, and Theoretical Challenges AY Sokolov, DB Magers, JI Wu, WD Allen, PR Schleyer, HF Schaefer III Journal of Chemical Theory and Computation 9 (10), 4436-4443, 2013 | 41 | 2013 |
| Quantum chemical study of the bond orders in the ruthenium, diruthenium and dirhodium nitrosyl complexes OV Sizova, AY Sokolov, LV Skripnikov, VI Baranovski Polyhedron 26 (16), 4680-4690, 2007 | 36 | 2007 |
| Orbital-optimized density cumulant functional theory AY Sokolov, HF Schaefer III The Journal of chemical physics 139 (20), 204110, 2013 | 34 | 2013 |
| Ground and excited state properties of photoactive platinum (iv) diazido complexes: Theoretical considerations AY Sokolov, HF Schaefer III Dalton Transactions 40 (29), 7571-7582, 2011 | 31 | 2011 |
| Extended Second-Order Multireference Algebraic Diagrammatic Construction Theory for Charged Excitations K Chatterjee, AY Sokolov Journal of Chemical Theory and Computation 16 (10), 6343-6357, 2020 | 30 | 2020 |
| Second-Order Multireference Algebraic Diagrammatic Construction Theory for Photoelectron Spectra of Strongly Correlated Systems K Chatterjee, AY Sokolov Journal of chemical theory and computation 15 (11), 5908-5924, 2019 | 28 | 2019 |
| Simulating X-ray absorption spectra with linear-response density cumulant theory R Peng, AV Copan, AY Sokolov The Journal of Physical Chemistry A 123 (9), 1840-1850, 2019 | 27 | 2019 |
| Analytic gradients for density cumulant functional theory: The DCFT-06 model AY Sokolov, JJ Wilke, AC Simmonett, HF Schaefer III The Journal of chemical physics 137 (5), 054105, 2012 | 24 | 2012 |
| Efficient implementation of the single-reference algebraic diagrammatic construction theory for charged excitations: Applications to the TEMPO radical and DNA base pairs S Banerjee, AY Sokolov The Journal of Chemical Physics 154 (7), 074105, 2021 | 23 | 2021 |
| Four‐Coordinate Copper Halonitrosyl {CuNO}10 Complexes JK Bower, AY Sokolov, S Zhang Angewandte Chemie International Edition 58 (30), 10225-10229, 2019 | 22 | 2019 |
| Density cumulant functional theory: The DC-12 method, an improved description of the one-particle density matrix AY Sokolov, AC Simmonett, HF Schaefer III The Journal of chemical physics 138 (2), 024107, 2013 | 22 | 2013 |
| Simulating X-ray photoelectron spectra with strong electron correlation using multireference algebraic diagrammatic construction theory CEV de Moura, AY Sokolov Physical Chemistry Chemical Physics 24 (8), 4769-4784, 2022 | 19 | 2022 |
Henry F. Schaefer IIIProfessor of Chemistry, University of Georgia在 uga.edu 的电子邮件经过验证
