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
3202 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
3065 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
1087 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
838 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
746 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
530 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
392 2002 Q‐Chem: an engine for innovation AI Krylov, PMW Gill
Wiley Interdisciplinary Reviews: Computational Molecular Science 3 (3), 317-326, 2013
373 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
368 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
353 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
326 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
309 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
297 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
291 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
281 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
256 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
247 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
241 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
217 * 2006 
Evgeny EpifanovskyQ-ChemEmail verificata su q-chem.com
