[HTML][HTML] Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …
Chem quantum chemistry program package, covering developments since 2015. A …
Oxygen K-edge X-ray absorption spectra
We review oxygen K-edge X-ray absorption spectra of both molecules and solids. We start
with an overview of the main experimental aspects of oxygen K-edge X-ray absorption …
with an overview of the main experimental aspects of oxygen K-edge X-ray absorption …
Excited state orbital optimization via minimizing the square of the gradient: General approach and application to singly and doubly excited states via density functional …
We present a general approach to converge excited state solutions to any quantum
chemistry orbital optimization process, without the risk of variational collapse. The resulting …
chemistry orbital optimization process, without the risk of variational collapse. The resulting …
Modeling of the spectroscopy of core electrons with density functional theory
NA Besley - Wiley Interdisciplinary Reviews: Computational …, 2021 - Wiley Online Library
The availability of X‐ray light sources with increased resolution and intensity has provided a
foundation for increasingly sophisticated experimental studies exploiting the spectroscopy of …
foundation for increasingly sophisticated experimental studies exploiting the spectroscopy of …
Density functional theory based methods for the calculation of X-ray spectroscopy
NA Besley - Accounts of Chemical Research, 2020 - ACS Publications
Conspectus The availability of new light sources combined with the realization of the unique
capabilities of spectroscopy in the X-ray region has driven tremendous advances in the field …
capabilities of spectroscopy in the X-ray region has driven tremendous advances in the field …
Highly accurate prediction of core spectra of molecules at density functional theory cost: Attaining sub-electronvolt error from a restricted open-shell Kohn–Sham …
We present the use of the recently developed square gradient minimization (SGM) algorithm
for excited-state orbital optimization to obtain spin-pure restricted open-shell Kohn–Sham …
for excited-state orbital optimization to obtain spin-pure restricted open-shell Kohn–Sham …
Orbital optimized density functional theory for electronic excited states
Density functional theory (DFT) based modeling of electronic excited states is of importance
for investigation of the photophysical/photochemical properties and spectroscopic …
for investigation of the photophysical/photochemical properties and spectroscopic …
XABOOM: An x-ray absorption benchmark of organic molecules based on carbon, nitrogen, and oxygen 1s→ π* transitions
The performance of several standard and popular approaches for calculating X-ray
absorption spectra at the carbon, nitrogen, and oxygen K-edges of 40 primarily organic …
absorption spectra at the carbon, nitrogen, and oxygen K-edges of 40 primarily organic …
Energy landscape of state-specific electronic structure theory
HGA Burton - Journal of Chemical Theory and Computation, 2022 - ACS Publications
State-specific approximations can provide a more accurate representation of challenging
electronic excitations by enabling relaxation of the electron density. While state-specific …
electronic excitations by enabling relaxation of the electron density. While state-specific …
Femtosecond Core-Level Spectroscopy Reveals Involvement of Triplet States in the Gas-Phase Photodissociation of Fe(CO)5
Excitation of iron pentacarbonyl [Fe (CO) 5], a prototypical photocatalyst, at 266 nm causes
the sequential loss of two CO ligands in the gas phase, creating catalytically active …
the sequential loss of two CO ligands in the gas phase, creating catalytically active …