231. B. L. Grigorenko, I. Polyakov, A.I. Krylov, and A. V. Nemukhin
Computational modeling reveals the mechanism of fluorescent state recovery in the reversibly photoswitchable protein Dreiklang
J. Phys. Chem. B
, submitted
(2019)
Abstract
Preprint
230. K. Nanda, M. L. Vidal, R. Farber, S. Coriani, and A.I. Krylov
How to stay out of trouble in RIXS calculations within the
equation-of-motion coupled-cluster damped response theory
framework? Safe hitchhiking in the excitation manifold by means
of core-valence separation
Phys. Chem. Chem. Phys.
, submitted
(2019)
Abstract
229. M. L. Vidal, A.I. Krylov, and S. Coriani
Dyson orbitals within the fc-CVS-EOM-CCSD framework
Phys. Chem. Chem. Phys.
, submitted
(2019)
Abstract
228. M. V. Ivanov, F. H. Bangerter, and A.I. Krylov
Towards a rational design of laser-coolable molecules: Insights from equation-of-motion coupled-cluster calculations
Phys. Chem. Chem. Phys.
, in press
(2019)
Abstract
Preprint
227. S. Tsuru, M. L. Vidal, M. Papai, A.I. Krylov, K. Moller, and S. Coriani
Time-resolved near-edge X-ray absorption fine structure of pyrazine from electronic structure and nuclear wave packet dynamics simulations
J. Chem. Phys.
, in press
(2019)
Abstract
226. P. Pokhilko and A.I. Krylov
Quantitative El-Sayed rules for many-body wavefunctions from spinless transition density matrices
J. Phys. Chem. Lett.
10, 4857 – 4862
(2019)
Abstract
PDF Supporting info
225. C. Wittig, A. Sanov, S. Reid, and A. I. Krylov
Tribute to Hanna Reisler
J. Phys. Chem. A
123, 6381 – 6383
(2019)
Abstract
PDF
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.
151, 034106
(2019)
Abstract
PDF
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.
151, 014110
(2019)
Abstract
PDF Supporting info
222. P. Nijjar, A.I. Krylov, O. Prezhdo, A. Vilesov, and C. Wittig
Triplet excitons in small helium clusters
J. Phys. Chem. A
123, 6113 – 6112
(2019)
Abstract
PDF Supporting info
