253. 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.
, submitted
(2020)
Abstract
252. 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. Lett.
, submitted
(2020)
Abstract
Preprint
251. 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. Am. Chem. Soc.
, submitted
(2020)
Abstract
Preprint
250. 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.
, in press
(2020)
Abstract
Preprint
249. 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.
, in press
(2020)
Abstract
Preprint
248. M.V. Ivanov, F.H. Bangerter, P. Wojcik, and A.I. Krylov
Towards ultracold organic chemistry: Prospects of laser cooling large organic molecules
J. Phys. Chem. Lett.
11, 6670 – 6676
(2020)
Abstract
PDF Supporting info
247. A.I. Krylov
From orbitals to observables and back
J. Chem. Phys.
153, 080901
(2020)
Abstract
PDF
246. M. Ivanov, T.-C. Jagau, G.-Z. Zhu, E. R. Hudson, and A.I. Krylov
In search of molecular ions for optical cycling: A difficult road
Phys. Chem. Chem. Phys.
22, 17075 – 17090
(2020)
Abstract
PDF Supporting info
245. K. Nanda and A.I. Krylov
A simple molecular orbital picture of RIXS distilled from many-body damped response theory
J. Chem. Phys.
152, 244118
(2020)
Abstract
PDF
244. R. Sarangi, M. L. Vidal, S. Coriani, and A. I. Krylov
On the basis set selection for calculations of core-level states: Different strategies to balance cost and accuracy
Mol. Phys.
, in press
(2020)
Abstract
PDF
