259. W. Skomorowski and A.I. Krylov
Feshbach-Fano approach for calculation of Auger decay rates using
equation-of-motion coupled-cluster wave functions: Theory and implementation
J. Chem. Phys.
, submitted
(2020)
Abstract
Preprint
258. W. Skomorowski and A.I. Krylov
Feshbach-Fano approach for calculation of Auger decay rates using
equation-of-motion coupled-cluster wave functions: Numerical examples and benchmarks
J. Chem. Phys.
, submitted
(2020)
Abstract
Preprint
257. T. Sen, Y. Ma, I. Polyakov, B. L. Grigorenko, A. V. Nemukhin, and A. I. Krylov
Interplay between locally excited and charge transfer states
governs the photoswitching mechanism in fluorescent protein Dreiklang
J. Phys. Chem. B, submitted
(2020)
Abstract
Preprint
256. M.-A. Mroginski, S. Adam, G. S. Amoyal, A. Barnoy, A.-N. Bondar, V. Borin, J. R. Church, T. Domratcheva, B. Ensing, F. Fanelli, N. Ferre, O. Filiba, L. P. Gonzalez, R. Gonzalez, C. E. Gonzalez-Espinoza, R. K. Kar, L. Kemmler, S. S. Kim, J. Kongsted, A.I. Krylov, Y. Lahav, M. Lazaratos, Q. NasserEddin, I. Navizet, A.V. Nemukhin, M. Olivucci, J.M.H. Olsen, A. P. de Alba Ortiz, E. Pieri, A. G. Rao, Y. M. Rhee, N. Ricardi, S. Sen, I. Solov'yov, L. De Vico, T. A. Wesolowski, C. Wiebeler, X. Yang, and I. Schapiro
Frontiers in multiscale modelling of photoreceptor proteins
Photochem. Photobiol.
, in press
(2020)
Abstract
255. A. Carreras, H. Jiang, P. Pokhilko, A.I. Krylov, P. M. Zimmerman, and D. Casanova
Calculation of spin-orbit couplings using RASCI spinless one-particle density matrices: Theory and applications
J. Chem. Phys.
153, 214107
(2020)
Abstract
PDF Supporting info
254. M. L. Vidal, M. Epshtein, V. Scutelnic, Z. Yang, T. Xue, S. R. Leone, A. I. Krylov, and S. Coriani
The interplay of open-shell spin-coupling and Jahn-Teller distortion in benzene radical cation probed by X-ray spectroscopy
J. Phys. Chem. A
124, 9532 – 9541
(2020)
Abstract
PDF Supporting info
253. M. Epshtein, V. Scutelnic, Z. Yang, T. Xue, M. L. Vidal, A. I. Krylov, S. Coriani, and S. R. Leone
Table-top X-ray spectroscopy of benzene radical cation
J. Phys. Chem. A
124, 9524 – 9531
(2020)
Abstract
PDF Supporting info
252. K.D. Nanda and A.I. Krylov
Cherry-picking resolvents: A general strategy for convergent
coupled-cluster damped response calculations of core-level spectra
J. Chem. Phys.
153, 141104
(2020)
Abstract
PDF Supporting info
251. M. L. Vidal, P. Pokhilko, A.I. Krylov, and S. Coriani
Equation-of-motion coupled-cluster theory to model L-edge x-ray absorption and photoelectron spectra
J. Phys. Chem. Lett.
11, 8314 – 8321
(2020)
Abstract
PDF Supporting info
250. M.V. Ivanov, F.H. Bangerter, P. Wojcik, and A.I. Krylov
Correction to: "Towards ultracold organic chemistry: Prospects of laser cooling large organic molecules"
J. Phys. Chem. Lett.
11, 9239
(2020)
Abstract
PDF
