| 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 | 2673 | 2006 |
| 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 | 2029 | 2015 |
| Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: The hitchhiker's guide to Fock space AI Krylov Annual review of physical chemistry 59, 2008 | 766 | 2008 |
| 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 | 656 | 2000 |
| 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 | 532 | 2003 |
| 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 | 448 | 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 | 335 | 2002 |
| Q‐Chem: an engine for innovation AI Krylov, PMW Gill Wiley Interdisciplinary Reviews: Computational Molecular Science 3 (3), 317-326, 2013 | 310 | 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 | 298 | 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 | 291 | 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 | 271 | 2001 |
| 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 | 258 | 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 | 245 | 1998 |
| 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), 234106, 2007 | 236 | 2007 |
| 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 | 213 | 2002 |
| 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 | 204 | 2016 |
| 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 | 192* | 2006 |
| Second-order perturbation corrections to singles and doubles coupled-cluster methods: General theory and application to the valence optimized doubles model SR Gwaltney, CD Sherrill, M Head-Gordon, AI Krylov The Journal of Chemical Physics 113 (9), 3548-3560, 2000 | 179 | 2000 |
| Cross sections and photoelectron angular distributions in photodetachment from negative ions using equation-of-motion coupled-cluster Dyson orbitals CM Oana, AI Krylov The Journal of chemical physics 131 (12), 124114, 2009 | 167 | 2009 |
| 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), 204103, 2012 | 165 | 2012 |
Evgeny EpifanovskyQ-ChemVerified email at q-chem.com
