Computational Chemistry is currently a synergistic assembly between ab initio calculations,
simulation, machine learning (ML) and optimization strategies for describing, solving and …

Composite ab initio methods are multistep theoretical procedures specifically designed to
obtain highly accurate thermochemical and kinetic data with confident sub‐kcal mol− 1 or …

QM/MM simulations have become an indispensable tool in many chemical and biochemical
investigations. Considering the tremendous degree of success, including recognition by a …

The goal of the present manuscript is to succinctly trace the key technological steps in the
evolution of alchemical free energy methods (AFEMs) from a purely theoretical construct to a …

Transformational catalytic performance in rate and selectivity is obtainable through catalysts
that change on the time scale of catalytic turnover frequency. In this work, dynamic catalysts …

As physical chemistry transitioned to computational chemistry, a new growth occurred in the
field with the advent of predictive catalysis, making it a key player in the optimization and …

We present results from molecular dynamics simulations of water confined by two parallel
atomically detailed hydrophobic walls. Simulations are performed at T= 300 K and wall-wall …

This study focuses on the quantum mechanical treatment of the geometrical optimization
and the electronic structure problems of a nanomaterial PMMA and nanocomposites. The …

The design of nonlinear optical (NLO) materials using conjugated molecules via different
techniques is reported in the literature to boost the use of these systems in NLO. Therefore …

Colloidal clusters and gels are ubiquitous in science and technology. Particle softness has a
strong effect on interparticle interactions; however, our understanding of the role of this factor …