Artificial Neural Networks (NN) are already heavily involved in methods and applications for
frequent tasks in the field of computational chemistry such as representation of potential …

The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …

The intrinsic reaction coordinate (IRC) approach has been used extensively in quantum
chemical analysis and prediction of the mechanism of chemical reactions. The IRC gives a …

Understanding the mechanisms of chemical reactions, especially catalysis, has been an
important and active area of computational organic chemistry, and close collaborations …

Amine-assisted homogeneous hydrogenation of CO2 to methanol is one of the most
effective approaches to integrate CO2 capture with its subsequent conversion to CH3OH …

This review is concerned with the theoretical and computational modeling of bimolecular
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …

Amino acids are among the building blocks of life, forming peptides and proteins, and have
been carefully 'selected'to prevent harmful reactions caused by light. To prevent …

Since the discovery of roaming as an alternative molecular dissociation pathway in
formaldehyde (H2CO), it has been indirectly observed in numerous molecules. The …

This Perspective presents a personal overview of the current status of the theory of chemical
kinetics and mechanisms for complex processes. We attempt to assess the status of the field …

Chemical kinetics is central in much of tropospheric chemistry and in modeling tropospheric
chemical processes. Chemical reaction rate coefficients and product yields have traditionally …