Advances in attosecond science have led to a wealth of important discoveries in atomic,
molecular, and solid-state physics and are progressively directing their footsteps toward …

Photoion mass-selected threshold photoelectron spectroscopy (ms-TPES) is a synchrotron-
based, universal, sensitive, and multiplexed detection tool applied in the areas of catalysis …

Self-interaction error (SIE) is considered to be one of the major sources of error in most
approximate exchange-correlation functionals for Kohn–Sham density-functional theory (KS …

Chemical reaction dynamics are studied to monitor and understand the concerted motion of
several atoms while they rearrange from reactants to products. When the number of atoms …

Quantitative chemical reaction data, including activation energies and reaction rates, are
crucial for developing detailed kinetic mechanisms and accurately predicting reaction …

Alkoxyamines are heat-labile molecules, widely used as an in situ source of nitroxides in
polymer and materials sciences. Here we show that the one-electron oxidation of an …

Extensive photochemical and spectroscopic properties of the VB− defect in hexagonal boron
nitride are calculated, concluding that the observed photoemission associated with recently …

Trace atmospheric concentrations of carboxylic acids have a potent effect upon the
environment, where they modulate aqueous chemistry and perturb Earth's radiative balance …

We first report a global optimization approach based on GPU accelerated Deep Neural
Network (DNN) fitting, for modeling metal clusters at realistic temperatures. The seven-layer …

Machine learning provides promising new methods for accurate yet rapid prediction of
molecular properties, including thermochemistry, which is an integral component of many …