Követés
Anna Krylov
Anna Krylov
Professor of Chemistry, University of Southern California
E-mail megerősítve itt: usc.edu - Kezdőlap
Cím
Hivatkozott rá
Hivatkozott rá
Év
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
32032015
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
30652006
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
10872008
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
8402021
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
7462003
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
6922000
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
5302001
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
3922002
Q‐Chem: an engine for innovation
AI Krylov, PMW Gill
Wiley Interdisciplinary Reviews: Computational Molecular Science 3 (3), 317-326, 2013
3732013
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
3682004
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
3532006
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
3272001
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
3092016
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
2972007
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
2911998
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
2811998
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
2562017
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
2472012
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
2412002
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
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Cikkek 1–20