The current status of reactive molecular dynamics (MD) simulations is summarized. Both,
methodological aspects and applications to problems ranging from gas phase reaction …

We review several methods for computing kinetic isotope effects in chemical reactions
including semiclassical and quantum instanton theory. These methods describe both the …

The'in silico'exploration of chemical, physical and biological systems requires accurate and
efficient energy functions to follow their nuclear dynamics at a molecular and atomistic level …

The rise of machine learning has greatly influenced the field of computational chemistry and
atomistic molecular dynamics simulations in particular. One of its most exciting prospects is …

Adiabatic reactive molecular dynamics (ARMD) simulation method is a surface-crossing
algorithm for modeling chemical reactions in classical molecular dynamics simulations using …

The positive region that lies above the plane of F2TO (T= C and Si) interacts with
malondialdehyde (MDA), which contains an intramolecular H‐bond. The T atom of F2TO can …

The infrared and near-infrared spectra of acetylacetone, acetylacetone-d 8, and
hexafluoroacetylacetone are characterized from experiment and computations at different …

Acetaldehyde (AA) isomerization [to vinylalcohol (VA)] and decomposition (into either CO+
CH 4 or H 2+ C 2 H 2 O) are studied using a fully dimensional, reactive potential energy …

Asymmetric substitution has not been termed as an essential factor in studying photo-
induced ultrafast dynamics of molecular system. Asymmetric 4-hydroxybut-3-en-2-one …

Communication: Equilibrium rate coefficients from atomistic simulations: The O(3P) + NO(2Π)
→ O2(X3Σg−) + N(4S) reaction at temperatures relevant to the hypersonic flight regime | The …