| 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 | 3138 | 2015 |
| Advances in methods and algorithms in a modern quantum chemistry program package Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ... Physical Chemistry Chemical Physics 8 (27), 3172-3191, 2006 | 3048 | 2006 |
| Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: The hitchhiker's guide to Fock space AI Krylov Annu. Rev. Phys. Chem. 59 (1), 433-462, 2008 | 1060 | 2008 |
| 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 | 744 | 2021 |
| The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals Y Shao, M Head-Gordon, AI Krylov The Journal of chemical physics 118 (11), 4807-4818, 2003 | 726 | 2003 |
| Q‐Chem 2.0: a high‐performance ab initio electronic structure program package J Kong, CA White, AI Krylov, D Sherrill, RD Adamson, TR Furlani, MS Lee, ... Journal of Computational Chemistry 21 (16), 1532-1548, 2000 | 692 | 2000 |
| Size-consistent wave functions for bond-breaking: The equation-of-motion spin-flip model AI Krylov Chemical Physics Letters 338 (4-6), 375-384, 2001 | 520 | 2001 |
| Singlet-triplet gaps in diradicals by the spin-flip approach: A benchmark study LV Slipchenko, AI Krylov The Journal of chemical physics 117 (10), 4694-4708, 2002 | 388 | 2002 |
| Q‐Chem: an engine for innovation AI Krylov, PMW Gill Wiley Interdisciplinary Reviews: Computational Molecular Science 3 (3), 317-326, 2013 | 370 | 2013 |
| Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene SV Levchenko, AI Krylov The Journal of chemical physics 120 (1), 175-185, 2004 | 363 | 2004 |
| Spin-flip equation-of-motion coupled-cluster electronic structure method for a description of excited states, bond breaking, diradicals, and triradicals AI Krylov Accounts of chemical research 39 (2), 83-91, 2006 | 343 | 2006 |
| Spin-flip configuration interaction: an electronic structure model that is both variational and size-consistent AI Krylov Chemical Physics Letters 350 (5-6), 522-530, 2001 | 320 | 2001 |
| Singlet fission in a covalently linked cofacial alkynyltetracene dimer NV Korovina, S Das, Z Nett, X Feng, J Joy, R Haiges, AI Krylov, ... Journal of the American Chemical Society 138 (2), 617-627, 2016 | 300 | 2016 |
| Dyson orbitals for ionization from the ground and electronically excited states within equation-of-motion coupled-cluster formalism: Theory, implementation, and examples C Melania Oana, AI Krylov The Journal of chemical physics 127 (23), 2007 | 294 | 2007 |
| Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model AI Krylov, CD Sherrill, EFC Byrd, M Head-Gordon The Journal of chemical physics 109 (24), 10669-10678, 1998 | 284 | 1998 |
| Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in CD Sherrill, AI Krylov, EFC Byrd, M Head-Gordon The Journal of chemical physics 109 (11), 4171-4181, 1998 | 277 | 1998 |
| Photoinduced chemistry in fluorescent proteins: curse or blessing? A Acharya, AM Bogdanov, BL Grigorenko, KB Bravaya, AV Nemukhin, ... Chemical Reviews 117 (2), 758-795, 2017 | 252 | 2017 |
| General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks YA Bernard, Y Shao, AI Krylov The Journal of chemical physics 136 (20), 2012 | 241 | 2012 |
| Perturbative corrections to the equation-of-motion spin–flip self-consistent field model: Application to bond-breaking and equilibrium properties of diradicals AI Krylov, CD Sherrill The Journal of chemical physics 116 (8), 3194-3203, 2002 | 237 | 2002 |
| Femtosecond multidimensional imaging of a molecular dissociation O Geßner, AMD Lee, JP Shaffer, H Reisler, SV Levchenko, AI Krylov, ... Science 311 (5758), 219-222, 2006 | 216* | 2006 |
Evgeny EpifanovskyQ-Chem在 q-chem.com 的电子邮件经过验证
