This article reviews the fundamentals of variational transition state theory (VTST), its recent
theoretical development, and some modern applications. The theoretical methods reviewed …

We propose a fully-automated composite scheme for the accurate and numerically stable
calculation of molecular entropies by efficiently combining density-functional theory (DFT) …

Hindered rotations are common in nature and can greatly affect thermodynamic properties.
Typically, the standard rigid‐rotor harmonic‐oscillator approximation is used to compute …

In this work, we introduce TorsiFlex, a user-friendly software written in Python 3 and
designed to find all the torsional conformers of flexible acyclic molecules in an automatic …

Key combustion properties, such as ignition delay time, show strong sensitivity to the
thermochemistry of the main species in the standard radical oxidation pathway at low …

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 calculation of the entropy of flexible molecules can be challenging, since the number of
possible conformers can grow exponentially with molecule size and many low-energy …

The geometry of a molecule plays a significant role in determining its physical and chemical
properties. Despite its importance, there are relatively few studies on ring puckering and …

Identification of internal-rotation modes in the normal-mode analysis of complex molecules
is important for accurately describing the thermodynamic properties and kinetics of complex …

Ab initio (AI) kinetics consists in the determination of rate coefficients using theoretical
methodologies that rely on first-principles calculations. In one of its most successful …