224. P. Pokhilko, E. Epifanovsky, and A. I. Krylov
General framework for calculating spin–orbit couplings using
spinless one-particle density matrices:
theory and application to the equation-of-motion
coupled-cluster wave functions
J. Chem. Phys.
, submitted
(2019)
Abstract
Preprint
223. X. Feng, E. Epifanovski, J. Gauss, and A.I. Krylov
Implementation of analytic gradients for CCSD and EOM-CCSD
using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks
J. Chem. Phys.
, submitted
(2019)
Abstract
222. P. Nijjar, A. I. Krylov, O. Prezhdo, A. Vilesov, and C. Wittig
Triplet excitons in small helium clusters
J. Phys. Chem. A
, submitted
(2019)
Abstract
221. A.V. Nemukhin, B.L. Grigorenko, M. Khrenova, and A.I. Krylov
Computational challenges in modeling
of representative bioimaging proteins: GFP-Like proteins,
flavoproteins, and phytochromes
J. Phys. Chem. B
, in press
(2019)
Abstract
220. A. Barrozo, B. Xu, A. O. Gunina, M. Jacobs, K. Wilson, O. Kostko, M. Ahmed, and A.I. Krylov
To be or not to be a molecular ion: The role of the solvent in photoionization of arginine
J. Phys. Chem. Lett.
10, 1860 – 1865
(2019)
Abstract
PDF
219. M. L. Vidal, X. Feng, E. Epifanovsky, A.I. Krylov, and S. Coriani
A new and efficient equation-of-motion coupled-cluster
framework for core-excited and core-ionized states
J. Chem. Theo. Comp.
15, 3117 – 3133
(2019)
Abstract
PDF Supporting info
218. S. Gulania, T.-C. Jagau, and A.I. Krylov
EOM-CC guide to Fock-space travel: The C2 edition
Faraday Disc.
, in press
(2019)
Abstract
Preprint
217. B. L. Grigorenko, E. D. Kots, A. I. Krylov, and A. V. Nemukhin
Modeling of the glycine tripeptide cyclization in the Ser65Gly/Tyr66Gly mutant of green fluorescent protein
Mendeleev Comm.
29, 187 – 189
(2019)
Abstract
PDF Supporting info
216. P. Pokhilko, R. Shannon, D. Glowacki, H. Wang, and A.I. Krylov
Spin-forbidden channels in reactions of unsaturated hydrocarbons
with O(3P)
J. Phys. Chem. A
123, 482 – 491
(2019)
Abstract
PDF Supporting infoPreprint
215. K.D. Nanda, A.I. Krylov, and J. Gauss
Communication: The pole structure of the dynamical polarizability tensor in equation-of-motion coupled-cluster theory
J. Chem. Phys.
149, 141101
(2018)
Abstract
PDF
