Advanced low-temperature combustion concepts that rely on compression ignition have
placed new technological demands on the modeling of low-temperature oxidation in general …

The reaction potential energy surface (PES), and thus the mechanism of bimolecular
nucleophilic substitution (SN2), depends profoundly on the nature of the nucleophile and …

Now in its 4th edition, this book remains the ultimate reference for all questions regarding
solvents and solvent effects in organic chemistry. Retaining its proven concept, there is no …

A new hybrid density functional for general chemistry applications is proposed. It is based on
a mixing of standard generalized gradient approximations (GGAs) for exchange by Becke …

A benchmark database of forward and reverse barrier heights for 19 non-hydrogen-transfer
reactions has been developed by using Weizmann 1 calculations, and 29 DFT methods and …

Chemical reactivity is conventionally understood in broad terms of kinetic versus
thermodynamic control, wherein the decisive factor is the lowest activation barrier among the …

The concept of hard and soft acids and bases (HSAB) proved to be useful for rationalizing
stability constants of metal complexes. Its application to organic reactions, particularly …

In continuing pursuit of thermochemical accuracy to the level of 0.1 kcal mol− 1, the heats of
formation of NCO, HNCO, HOCN, HCNO, and HONC have been rigorously determined …

An alternative to the Gaussian-n (G1, G2, and G3) composite methods of computing
molecular energies is proposed and is named the “correlation consistent composite …

Singlet carbenes exhibit a divalent carbon atom whose valence shell contains only six
electrons, four involved in bonding to two other atoms and the remaining two forming a non …