We present a fast, accurate, and robust approach for determination of free energy profiles
and kinetic isotope effects for RNA 2′-O-transphosphorylation reactions with inclusion of …

Pilgrim is a program written in Python and designed to use direct dynamics in the calculation
of thermal rate constants of chemical reactions by the variational transition state theory …

The potential energy surface involved in the thermal decomposition of 1-propanol radicals
was investigated in detail using automated codes (tsscds2018 and Q2DTor). From the …

Isotopes are indispensable tools for elucidating catalytic reaction mechanisms. Yet,
computational isotopic studies in heterogeneous catalysis remain scarce, especially when …

For molecules with multiple torsions, an accurate evaluation of the molecular partition
function requires consideration of multiple structures and their torsional-potential …

The advent of recent technological developments in software engineering has enabled the
exploration of reaction mechanisms inside intricate reaction networks, thereby propelling the …

Hydrogen abstraction from ethanol by atomic hydrogen in aqueous solution is studied using
two theoretical approaches: the multipath variational transition state theory (MP-VTST) and a …

In this work, the pressure-and temperature-dependent reaction rate constants for the
hydrogen abstraction and addition of hydroxyl radicals to the unsaturated cyclopentene …

Thermal rate coefficients for the hydrogen-abstraction reactions of 3-butenal by a hydrogen
atom were obtained applying multipath canonical variational theory with small-curvature …

Rate constants for hydrogen abstraction reactions of methyl formate by hydroxyl radical are
computed with the one-well (1W) and multipath (MP) variational transition state theory with …