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 …

Phosphoryl transfer plays key roles in signaling, energy transduction, protein synthesis, and
maintaining the integrity of the genetic material. On the surface, it would appear to be a …

The environment plays a key role in the determination of the properties and reactivity of
substances in condensed phases. The complexity of chemical phenomena in solution has …

Hybrid quantum mechanical/molecular mechanical (QM/MM) approaches have been used
to provide a general scheme for chemical reactions in proteins. However, such approaches …

Tremendous low-grade heat (ie,< 130° C) exists in solar thermal, geothermal, and industrial
waste heat. Efficient conversion of low-grade heat to electricity can recover these wasted …

The raw ionic solvation free energies computed from atomistic (explicit-solvent) simulations
are extremely sensitive to the boundary conditions (finite or periodic system, system shape …

Low‐grade heat to electricity conversion has shown a large potential for sustainable energy
supply. Recently, the low‐grade heat harvesting in the thermally regenerative …

Iron porphyrin complexes with second-sphere distal triazole residues show a hydrogen
evolution reaction (HER) catalyzed by the Fe (I) state in both organic and aqueous media …

The elucidation of the role of entropic effects in enzyme catalysis is a problem of practical
and fundamental interest. In order to address this problem it is essential to develop …

Systematically varying the optical gap that is associated with charge-transfer excitations is
an important step in the design of light-harvesting molecules. So far the guidance that time …