232. T. Sen, A.V. Mamontova, A.V. Titelmayer, A.M. Shakhov, A.A. Astafiev, A. Acharya, K.A. Lukyanov, A.I. Krylov, and A.M. Bogdanov
Influence of the first chromophore-forming residue on photobleaching and oxidative photoconversion of EGFP and EYFP
Int. J. Mol. Sci.
, submitted
(2019)
Abstract
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
, in press
(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
equation-of-motion coupled-cluster damped response theory? Safe
hitchhiking in the excitation manifold by means of core-valence
separation
Phys. Chem. Chem. Phys.
, in press
(2019)
Abstract
229. M. L. Vidal, A.I. Krylov, and S. Coriani
Dyson orbitals within the fc-CVS-EOM-CCSD framework: Theory and application to {X-ray} photoelectron spectroscopy of
ground and excited states
Phys. Chem. Chem. Phys.
, in press
(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.
21, 19447 – 19457
(2019)
Abstract
PDF Supporting info
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.
151, 124114
(2019)
Abstract
PDF
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
