The semiempirical methods of quantum chemistry are reviewed, with emphasis on
established neglect of diatomic differential overlap‐based methods (MNDO, AM 1, PM 3) …

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 …

Testing of the commonly used hybrid density functional B3LYP with the 6-31G (d), 6-31G (d,
p), and 6-31+ G (d, p) basis sets has been carried out for 622 neutral, closed-shell organic …

The diverse barrier height database DBH24 is updated by using W4 and W3. 2 data (Karton,
A.; Tarnopolsky, A.; Lamère, J.-F.; Schatz, GC; Martin, JMLJ Phys. Chem. A 2008, 112 …

Most enzymatic reactions have very large and remarkably similar apparent second-order
rate constants, kcat/KM, at mean values of about 107 M-1 s-1 with kcat in the range of 10 …

Semiempirical orthogonalization-corrected methods (OM1, OM2, and OM3) go beyond the
standard MNDO model by explicitly including additional interactions into the Fock matrix in …

Application of combined quantum and molecular mechanical (QM/MM) methods focuses on
predicting activation barriers and the structures of stationary points for organic and …

The unusually strong reversible binding of biotin by avidin and streptavidin has been
investigated by density functional and MP2 ab initio quantum mechanical methods. The …

We propose three small sets of barrier heights for heavy-atom transfer, nucleophilic
substitution, and unimolecular and association reactions as benchmarks for comparing and …

We present two new semiempirical quantum-chemical methods with orthogonalization and
dispersion corrections: ODM2 and ODM3 (ODM x). They employ the same electronic …