This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …

The quantum nature of electrons and nuclei is manifested in countless biological events
including the rearrangements of electrons in biochemical reactions, electron and proton …

The design of optimal light-harvesting (supra) molecular systems and materials is one of the
most challenging frontiers of science. Theoretical methods and computational models play a …

Two are better than one: Quantum mechanics/molecular mechanics (QM/MM) methods are
the state‐of‐the‐art computational technique for treating reactive and other “electronic” …

Nowadays, hybrid QM/MM approaches are widely used to study (supra) molecular systems
embedded in complex biological matrices. However, in their common formulation, mutual …

Tryptophan fluorescence wavelength is widely used as a tool to monitor changes in proteins
and to make inferences regarding local structure and dynamics. We have predicted the …

The present review is concerned with continuum and other implicit models of solvation
effects. We will concentrate on the elements required to make such models successful and …

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

A hierarchy of three models for combined quantum mechanical (QM) and molecular
mechanical (MM) approaches is presented. They simplify the QM description of large …

This paper briefly reviews the current status of the most popular methods for combined
quantum mechanical/molecular mechanical (QM/MM) calculations, including their …