Ab‐initio quantum chemistry simulations are essential for understanding electronic structure
of molecules and materials in almost all areas of chemistry. A broad variety of electronic …

It is often desirable to accurately and efficiently model the behavior of large molecular
systems in the condensed phase (thousands to tens of thousands of atoms) over long time …

Mixed multiscale quantum/molecular mechanics (QM/MM) models are widely used to
explore the structure, reactivity, and electronic properties of complex chemical systems …

Computational methods for modeling biochemical processes implemented in GAMESS
package are reviewed; in particular, quantum mechanics combined with molecular …

Our new model of electron density augmented by point charges (aug-PROmol) provides an
estimation of electrostatic interaction energies including penetration effects …

Molecular simulation is among the most common tools in modern chemistry.
Suchsimulations often suffer from several computational bottlenecks that reducetheir …

The history of developing ways of calculating atomic multipole moments is briefly described
along with stages of the development and specific features of contemporary approaches in …

Abstract A HD‐like (HD: mono‐deuterated hydrogen molecule) isotopic dipole moment is
proposed as a sensible probe for molecular environments, in particular for electrostatic fields …

Nessa tese reportamos o uso de uma molécula virtual do tipo HD como sonda para o
estudo de ambientes moleculares. A sonda tem momento de dipolo que pode ser ajustado …

Кратко описана история развития методов расчета атомных мультипольных моментов,
этапы развития и особенности современных подходов в данной области. Предложен …