Following our previous work focusing on compounds containing up to 3 non-hydrogen
atoms [J. Chem. Theory Comput. 2018, 14, 4360–4379], we present here highly accurate …

Aiming at completing the sets of FCI-quality transition energies that we recently developed
(J. Chem. Theory Comput. 2018, 14, 4360–4379, ibid. 2019, 15, 1939–1956, and ibid. 2020 …

A scheme for the calculation of spin-orbit coupling constants using coupled-cluster (CC)
electronic structure methods is described based on response-theory expressions for …

Chain molecules with one low-lying bending mode provide a set of model species for the
exploration of quantum monodromy in quasi-linear molecules. Recent work on water [NF …

We employ the internally contracted multireference configuration interaction (icMRCI-F12)
with Davidson corrections to explore the electronic states of monobromosilylene molecules …

A detailed examination of the ground and first excited singlet electronic states of HSiBr has
been carried out through analysis of the 500–400 nm band system, using pulsed discharge …

Highly accurate anharmonic vibrational frequencies of electronically excited states are not
as easily computed as their ground electronic state counterparts, but recently developed …

The possibilities of emission from the à 1 A ″and ã 3 A ″excited states of the triatomic
halosilylenes, halogermylenes, and halostannylenes (HMX, M= Si, Ge, Sn; X= F, Cl, Br, I) …

We perform a high-level ab initio study on 20 electronic states of monochlorosilylene (HSiCl)
using an internally contracted multireference configuration interaction method including …

Experimental and theoretical studies of carbon–silicon multiple bonding have burgeoned
since reports of the first physical and chemical characterization of a molecule with a silicon …