Water is the solvent used by nature for biological chemistry. Considering the enormous
variety of biological organic synthetic pathways and the complicated molecular structures …

Organic syntheses are composed of two main types of reactions: Carbon-carbon bond
formations and functional group transformations. CC bond formation is the essence of …

An overview is provided of the capabilities for the current versions of the BOSS and MCPRO
programs for molecular modeling of organic and biomolecular systems. Recent applications …

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 …

An extensive update of the classic reference on organic reactions in water Published almost
a decade ago, the first edition has served as the guide for research in this burgeoning field …

Standard free energies (ΔGN°) for formation of near attack conformers, those ground state
conformers that can convert directly to the transition state, were calculated for the Claisen …

The evaluation of solvation energies is a great challenge. We focus here on an organic
molecule chemisorbed at a metal–liquid interface, as a prototypical system, essential in …

The first comprehensive coverage of all facets of the Claisen rearrangement and its variants.
As such, this book helps synthetic chemists to exploit the vast potential of this elegant CC …

In this tutorial review we show how the methods and techniques of computational chemistry
have been applied to the understanding of the physical basis of the rate enhancement of …

The gas-phase SN2 reactions of chloride with ethyl and neopentyl chlorides and their α-
cyano derivatives have been explored with B3LYP, CBS-QB3, and PDDG/PM3 calculations …