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130. K.B. Bravaya, D. Zuev, E. Epifanovsky, and A.I. Krylov
Complex-scaled equation-of-motion coupled-cluster method with single
and double substitutions for autoionizing excited states:
Theory, implementation, and examples
J. Chem. Phys., submitted
(2013)
Abstract
PDF Supporting info
129. D. Ghosh, D. Kosenkov, V. Vanovschi, J. Flick, I. Kaliman, Y. Shao, A.T.B. Gilbert, A.I. Krylov, and L.V. Slipchenko
Effective Fragment Potential method in Q-Chem: A guide for users
and developers
J. Comp. Chem., in press
(2013)
Abstract
PDF Supporting info
128. S. Gozem, A.I. Krylov, and M. Olivucci
Conical intersection and potential energy surface features of a
model retinal chromophore: Comparison of EOM-CC and multireference methods
J. Chem. Theor. Comp 9, in press
(2013)
Abstract
PDF Supporting info
127. S. Naseem, A.D. Laurent, E.C. Carroll, M. Vengris, M. Kumauchi, W.D. Hoff, A.I. Krylov, and D.S. Larsen
Photo-isomerization upshifts the pKa of the photoactive yellow protein chromophore to contribute to photocycle propagation
J. Photochem. Photobiol. A, submitted
(2013)
Abstract
PDF Supporting info
126. K.B. Bravaya, E. Epifanovsky, and A.I. Krylov
Four bases score a run:
Ab initio calculations quantify a cooperative effect
of h-bonding and pi-stacking on ionization energy of adenine in the AATT
tetramer
J. Phys. Chem. Lett. 3, 2726 – 2732
(2012)
Abstract
PDF Supporting info
125. A.I. Krylov and P.M.W. Gill
Q-Chem: An engine for innovation
WIREs Comput. Mol. Sci., in press
(2012)
Abstract
PDF
124. A.D. Laurent, V.A. Mironov, P.P. Chapagain, A.V. Nemukhin, and A.I. Krylov
Exploring structural and optical properties of
fluorescent proteins by squeezing: Modeling high-pressure effects on the
mStrawberry and mCherry red fluorescent proteins
J. Phys. Chem. B 116, 12426 – 12440
(2012)
Abstract
PDF Supporting info
123. D. Ghosh, A. Acharya, S.C. Tiwari, and A.I. Krylov
Towards understanding the redox properties of model chromophores
from the green fluorescent protein family: An interplay between
conjugation, resonance stabilization, and solvent effects
J. Phys. Chem. B 116, 12398 – 12405
(2012)
Abstract
PDF Supporting info
122. T. Kus and A. I. Krylov
De-perturbative corrections for charge-stabilized double ionization
potential equation-of-motion coupled-cluster method
J. Chem. Phys. 136, 244109
(2012)
Abstract
PDF
121. Y.A. Bernard, Y. Shao, and A.I. Krylov
General formulation of spin-flip time-dependent density
functional theory using non-collinear kernels: Theory, implementation,
and benchmarks
J. Chem. Phys. 136, 204103
(2012)
Abstract
PDF Supporting info
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