The present review is concerned with continuum and other implicit models of solvation
effects. We will concentrate on the elements required to make such models successful and …

Abstract The 2013 Nobel Prize in Chemistry was awarded to the authors of the first two
publications utilizing the concept of combined quantum mechanical and molecular …

Of the many roles that solvent plays, its influence on molecular electronic structure is
perhaps one of the more challenging phenomena to study. In this study, the effect of …

We know that vinblastine, as one of the vinca alkaloids, has played a major role in cancer
chemotherapy by inhibiting the polymerisation of tubulin into microtubules. We present an in …

The internal rotation about the C–N bond of formamide (FA), acetamide (AA), N-
methylformamide (NMF), N-methylacetamide (NMA), N, N-dimethylformamide (DMF) and N …

An investigation of the potential energy surface (PES) of guanine was performed. The
(nonplanar) molecular geometries of seven different forms of guanine were studied using …

The structures and relative energies for L-alanyl-L-alanine (LALA) in the presence of explicit
water molecules have been determined by using the density functional theory (DFT) Becke3 …

Calculations on the electronic spectra of formamide and N-methylacetamide in solution are
presented. Solvents are modeled by macroscopic continua characterized by their dielectric …

Solvent effects on the C− N bond rotation process of formamide (FA) are investigated
experimentally and theoretically. Temperature-dependent exchange broadened 1H NMR …

The first step of formamide hydrolysis in aqueous solution has been studied coupling ab
initio molecular dynamics to the multiple-steering molecular dynamics approach. We have …