236. D. Casanova and A.I. Krylov
Spin-flip methods in quantum chemistry
Phys. Chem. Chem. Phys.
, submitted
(2019)
Abstract
235. S. Gulania, T.-C. Jagau, A. Sanov, and A.I. Krylov
The quest to uncover the nature of benzonitrile anion
Phys. Chem. Chem. Phys.
, submitted
(2019)
Abstract
234. P. Pokhilko , D. Izmodenov, and A. I. Krylov
Extension of frozen natural orbital approximation to open-shell references:
Theory, implementation, and application to single-molecule magnets
J. Chem. Phys.
, submitted
(2019)
Abstract
Preprint
233. Z.-H. Loh, G. Doumy, C. Arnold, L. Kjellsson, S. H. Southworth, A. Al Haddad, Y. Kumagai, M.-F. Tu, P. J. Ho, A. M. March, R. D. Schaller, M. S. Bin Mohd Yusof, T. Debnath, M. Simon, R. Welsch, L. Inhester, K. Khalili, K. Nanda, A. I. Krylov, S. Moeller, G. Coslovich, J. Koralek, M. P. Minitti, W. F. Schlotter, J.-E. Rubensson, R. Santra, and L. Yong
Observation of the fastest chemical processes in the radiolysis of water
Science
, in press
(2019)
Abstract
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.
20, 5229
(2019)
Abstract
PDF Supporting info
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. Faber, 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