263. V. Scutelnic, S. Tsuru, M. Papai, Z. Yang, M. Epshtein, T. Xue, E. Haugen, Y. Kobayashi, A.I. Krylov, K. B. Moller, S. Coriani, and S. R. Leone
X-ray transient absorption reveals the 1Au(n-pi*) state of pyrazine in electronic relaxation
Nature Chem.
, submitted
(2021)
Abstract
262. S. Gulania, E. F. Kjonstad, J. F. Stanton, H. Koch, and A. I. Krylov
Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks
J. Chem. Phys.
, submitted
(2021)
Abstract
Preprint
261. P. Pokhillko, D. Bezrukov, and A.I. Krylov
Is solid copper oxalate a spin chain or a mixture of entangled spin pairs?
J. Phys. Chem. Lett.
, submitted
(2021)
Abstract
Preprint
260. S. Tsuru, M. Vidal, M. Papai, A.I. Krylov, K. B. Moller, and S. Coriani
An assessment of different electronic structure approaches for modeling time-resolved X-ray absorption spectroscopy
Struct. Dynamics
, submitted
(2021)
Abstract
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
(2021)
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
(2021)
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, in press
(2021)
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
(2021)
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