An understanding of electron-initiated processes in aqueous systems and the subsequent
radical chemistry these processes induce is significant in such diverse fields as waste …

1.1. The Meaning of “Large Scale” In general, the term “large scale” can have one of the
following five meanings in computational chemistry:(1) large size: power-law and …

We report in this study the influence of green solvents (water and DMSO) effect in structural
parameters, frontier molecular orbital's (FMO's) and molecular electrostatic potential surface …

The MB-pol many-body potential has recently emerged as an accurate molecular model for
water simulations from the gas to the condensed phase. In this study, the accuracy of MB-pol …

The adsorption of pollutant gases (CO, CO 2, SO 2 and H 2 S) onto Fe-doped graphene
nanosheets (FeG) is studied on the basis of density functional theory calculations at the …

Molecular knots are often prepared using metal helicates to cross the strands. We found that
coordinatively mismatching oligodentate ligands and metal ions provides a more effective …

Thirty years after the seminal contribution by Warshel and Levitt, we review the state of the
art of combined quantum-mechanics/molecular-mechanics (QM/MM) methods, with a focus …

Potential energy surfaces form a central concept in the application of electronic structure
methods to the study of molecular structures, properties, and reactivities. Recent advances …

A fundamental understanding of anion binding by receptors is essential for managing salts
during energy, water, and food production. However, the limited understanding of solvent …

Technical details of a new global mapping technique for finding equilibrium (EQ) and
transition structures (TS) on potential energy surfaces (PES), the scaled hypersphere search …