In this paper we put forward some historical notes on the development of computational
chemistry toward applications of x-ray spectroscopies. We highlight some of the important …

Thin layers introduced between a metal electrode and a solid electrolyte can significantly
alter the transport of mass and charge at the interfaces and influence the rate of electrode …

Transient absorption UV pump X-ray probe spectroscopy has been established as a
versatile technique for the exploration of ultrafast photoinduced dynamics in valence-excited …

We theoretically investigate the influence of diradical electron spin coupling on the time-
resolved X-ray absorption spectra of the photochemical ring opening of furanone. We predict …

We report a theoretical investigation and elucidation of the X-ray absorption spectra of
neutral benzene and of the benzene cation. The generation of the cation by multiphoton …

We formulate a one-center nonorthogonal configuration interaction singles (1C-NOCIS)
theory for the computation of core excited states of an initial singlet state with two unpaired …

We investigate the use of orbital-optimized references in conjunction with single-reference
coupled-cluster theory with single and double substitutions (CCSD) for the study of core …

Proton transfer (PT) in organic crystals creates localized charges and strong hydrogen
bonding (HB), making the self-consistent field (SCF) calculation of core-ionized and core …

We extend the multireference driven similarity renormalization (MR-DSRG) method to
compute core-excited states by combining it with a GASSCF treatment of orbital relaxation …

Ultrafast table-top X-ray spectroscopy at the carbon K-edge is used to measure the X-ray
spectral features of benzene radical cations (Bz+). The ground state of the cation is prepared …