In our previous work [J. Chem. Theory Comput. 2013, 9, 4959], we introduced the PYXAID
program, developed for the purpose of performing nonadiabatic molecular dynamics …

In recent years, deep learning has become a part of our everyday life and is revolutionizing
quantum chemistry as well. In this work, we show how deep learning can be used to …

We present a one-dimensional coupled ion-neutral photochemical kinetics and diffusion
model to study the atmospheric composition of Titan in light of new theoretical kinetics …

Chirality plays an important role in chemistry, biology, and materials science. The recent
discovery of the B40–/0 borospherenes marks the onset of a class of boron-based …

The fidelity of combustion simulations is strongly dependent on the accuracy of the
underlying thermochemical properties for the core combustion species that arise as …

Theory has established the importance of geometric phase (GP) effects in the adiabatic
dynamics of molecular systems with a conical intersection connecting the ground-and …

We have extended the generalized energy‐based fragmentation (GEBF) method to
condensed phase systems with periodic boundary condition (PBC). The so‐called PBC …

This article presents an open‐source object‐oriented C++ library of classes and routines to
perform tensor algebra. The primary purpose of the library is to enable post‐Hartree–Fock …

The basis set convergence of explicitly correlated ab initio methods, when applied to
noncovalent interactions, has been considered in the presence (and absence) of Boys …

The role of internal molecular degrees of freedom, such as rotation, has scarcely been
explored experimentally in low-energy collisions despite their significance to cold and …