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