| Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015 | 3204 | 2015 |
| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 841 | 2021 |
| Investigating excited electronic states using the algebraic diagrammatic construction (ADC) approach of the polarisation propagator M Wormit, DR Rehn, PHP Harbach, J Wenzel, CM Krauter, E Epifanovsky, ... Molecular Physics 112 (5-6), 774-784, 2014 | 201 | 2014 |
| New and efficient equation-of-motion coupled-cluster framework for core-excited and core-ionized states ML Vidal, X Feng, E Epifanovsky, AI Krylov, S Coriani Journal of Chemical Theory and Computation 15 (5), 3117-3133, 2019 | 194 | 2019 |
| New implementation of high‐level correlated methods using a general block tensor library for high‐performance electronic structure calculations E Epifanovsky, M Wormit, T Kuś, A Landau, D Zuev, K Khistyaev, ... Journal of computational chemistry 34 (26), 2293-2309, 2013 | 169 | 2013 |
| Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks D Zuev, TC Jagau, KB Bravaya, E Epifanovsky, Y Shao, E Sundstrom, ... The Journal of chemical physics 141 (2), 2014 | 149 | 2014 |
| General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods … E Epifanovsky, D Zuev, X Feng, K Khistyaev, Y Shao, AI Krylov The Journal of chemical physics 139 (13), 2013 | 149 | 2013 |
| A fresh look at resonances and complex absorbing potentials: Density matrix-based approach TC Jagau, D Zuev, KB Bravaya, E Epifanovsky, AI Krylov The journal of physical chemistry letters 5 (2), 310-315, 2014 | 139 | 2014 |
| On the electronically excited states of uracil E Epifanovsky, K Kowalski, PD Fan, M Valiev, S Matsika, AI Krylov The Journal of Physical Chemistry A 112 (40), 9983-9992, 2008 | 138 | 2008 |
| Products of the Benzene + O(3P) Reaction CA Taatjes, DL Osborn, TM Selby, G Meloni, AJ Trevitt, E Epifanovsky, ... The Journal of Physical Chemistry A 114 (9), 3355-3370, 2010 | 133 | 2010 |
| Quantum chemical benchmark studies of the electronic properties of the green fluorescent protein chromophore. 1. Electronically excited and ionized states of the anionic … E Epifanovsky, I Polyakov, B Grigorenko, A Nemukhin, AI Krylov Journal of chemical theory and computation 5 (7), 1895-1906, 2009 | 127 | 2009 |
| Potential energy landscape of the electronic states of the GFP chromophore in different protonation forms: Electronic transition energies and conical intersections IV Polyakov, BL Grigorenko, EM Epifanovsky, AI Krylov, AV Nemukhin Journal of Chemical Theory and Computation 6 (8), 2377-2387, 2010 | 117 | 2010 |
| Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations E Epifanovsky, K Klein, S Stopkowicz, J Gauss, AI Krylov The Journal of chemical physics 143 (6), 2015 | 94 | 2015 |
| Machine-learning-assisted free energy simulation of solution-phase and enzyme reactions X Pan, J Yang, R Van, E Epifanovsky, J Ho, J Huang, J Pu, Y Mei, K Nam, ... Journal of chemical theory and computation 17 (9), 5745-5758, 2021 | 85 | 2021 |
| Efficient implementation of the pair atomic resolution of the identity approximation for exact exchange for hybrid and range-separated density functionals SF Manzer, E Epifanovsky, M Head-Gordon Journal of chemical theory and computation 11 (2), 518-527, 2015 | 75 | 2015 |
| Complex-scaled equation-of-motion coupled-cluster method with single and double substitutions for autoionizing excited states: Theory, implementation, and examples KB Bravaya, D Zuev, E Epifanovsky, AI Krylov The Journal of chemical physics 138 (12), 2013 | 74 | 2013 |
| Coupled-cluster valence-bond singles and doubles for strongly correlated systems: Block-tensor based implementation and application to oligoacenes J Lee, DW Small, E Epifanovsky, M Head-Gordon Journal of chemical theory and computation 13 (2), 602-615, 2017 | 63 | 2017 |
| Double precision is not needed for many-body calculations: Emergent conventional wisdom P Pokhilko, E Epifanovsky, AI Krylov Journal of chemical theory and computation 14 (8), 4088-4096, 2018 | 57 | 2018 |
| General framework for calculating spin–orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions P Pokhilko, E Epifanovsky, AI Krylov The Journal of Chemical Physics 151 (3), 2019 | 55 | 2019 |
| Four bases score a run: Ab initio calculations quantify a cooperative effect of H-bonding and π-stacking on the ionization energy of adenine in the AATT tetramer KB Bravaya, E Epifanovsky, AI Krylov The journal of physical chemistry letters 3 (18), 2726-2732, 2012 | 53 | 2012 |
