This review on continuum solvation models has been preceded in Chemical Reviews by
others addressing the same subject. They are due to Tomasi and Persico1 (published in …

Functional organic materials with enhanced two‐photon absorption lead to new
technologies in the fields of chemistry, biology, and photonics. In this article we review …

We investigated the cathodic and anodic limits of six room-temperature ionic liquids (ILs)
formed from a combination of two common cations, 1-butyl-3-methylimidazolium (BMIM) and …

Computational spectroscopy is an invaluable tool to both accurately reproduce the spectra
of molecular systems and provide a rationalization for the underlying physics. However, the …

Molecular spectral signals can be significantly altered by solvent effects. Among the many
theoretical approaches to this problem, continuum and atomistic solvation models have …

With the recent occurrence of the 30 th anniversary of the first quantum mechanical
continuum solvent code (Rinaldi D, Rivail JL (1973) Theor Chim Acta 32: 57), it seems like …

DFT calculations of reaction mechanisms in solution have always been a hot topic,
especially for transition-metal-catalyzed reactions. The calculation of solvation energy is …

The current ability of ab initio models to compute chiroptical properties such as optical
rotatory dispersion and electronic circular dichroism spectra is reviewed. Comparison …

We discuss a bottom up approach for modeling photosynthetic light-harvesting. Methods are
reviewed for a full structure-based parameterization of the Hamiltonian of pigment–protein …

Proteins are the working chemists of living cells. They are complex macromolecules, which
display a rich and sometimes counterintuitive behaviour on many length-and timescales …