Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …

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 …

This is the first book to present both classical and quantum-chemical approaches to
computational methods, incorporating the many new developments in this field from the last …

Observing computational chemistry's proven value to the introduction of new medicines,
Computational Medicinal Chemistry for Drug Discovery offers the techniques most frequently …

Semiempirical molecular orbital methods have a long history. They serve to tackle large
systems and complicated processes beyond the reach of ab initio or density functional …

The efficient and reasonably accurate description of noncovalent interactions is important for
various areas of chemistry, ranging from supramolecular host–guest complexes and …

The adsorption and photoreaction of oxalic acid on the surface of anatase and rutile TiO2
nanoparticles have been studied using a combined experimental and theoretical approach …

The recently developed MSINDO version of the semiempirical SCF MO method SINDO1 has
been parameterized for third‐row transition metals Sc to Zn. The set of reference data used …

We present a dynamics study of inelastic and reactive scattering processes in collisions of
hyperthermal 5 eV O (3P) atoms with a hydrocarbon self-assembled monolayer SAM …

The excitation function for the reaction, O (3 P)+ CH 4→ H+ OCH 3, has been measured in a
crossed molecular beams experiment and determined with direct dynamics calculations that …