The current status of reactive molecular dynamics (MD) simulations is summarized. Both,
methodological aspects and applications to problems ranging from gas phase reaction …

Recent developments in computational chemistry offer an attractive opportunity to design
new photosensitizers with suitable properties. A number of theoretical techniques can be …

The interactions between the reactive excited state of molecular photocatalysts and
surrounding solvent dictate reaction mechanisms and pathways, but are not readily …

In liquid phase chemistry dynamic solute–solvent interactions often govern the path, ultimate
outcome, and efficiency of chemical reactions. These steps involve many-body movements …

The abundance and low toxicity of iron with respect to ruthenium would certainly make it
valuable for photophysical applications if one could circumvent its tendency to make high …

Evidence of subtle effects in the dynamic reorganization of a protic solvent in its first-and
farther-neighbor shells, in response to the sudden change in the solute's electronic …

In this work, we investigate the excited-state solute and solvation structure of [Ru (bpy) 3]
2+,[Fe (bpy) 3] 2+,[Fe (bmip) 2] 2+ and [Cu (phen) 2]+(bpy= 2, 2′-bipyridine; bmip= 2, 6-bis …

We present an atomistic simulation of the cobalt hexammine (II/III) self-exchange reaction
using path integral (PI) methods. We construct a simple force field for the system in its …

The solvent dynamics in Fe-tris-bipyridine [Fe (bpy) 3] 2+ upon electronic excitation
(oxidation) and subsequent relaxation is followed on the picosecond time scale by using …

Aqueous solution state host–guest systems have been studied, comprising the large host
cucurbit [10] uril with luminescent cationic tris (polypyridyl)(PP) metal complexes [Ru (PP) 3] …