ONIOM(QM:QM′) Electrostatic Embedding Schemes for Photochemistry in Molecular Crystals

Electrostatic Embedding To Model the Impact of Environment on Photophysical Properties of Molecular Crystals: A Self-Consistent Charge Adjustment Procedure.

A case study of 1,8-dihydroxy-2-napthaldehyde (DHNA)-exhibiting an excited-state intramolecular double proton transfer resulting in photophysical properties sensitive to the surrounding environment-has been used to assess the performance of electrostatic embedding approaches designed to accurately recover the effects of a bulk crystalline environment on calculated photophysical properties. The ...

Active molecular iodine photochemistry in the Arctic.

During springtime, the Arctic atmospheric boundary layer undergoes frequent rapid depletions in ozone and gaseous elemental mercury due to reactions with halogen atoms, influencing atmospheric composition and pollutant fate. Although bromine chemistry has been shown to initiate ozone depletion events, and it has long been hypothesized that iodine chemistry may contribute, no previous measuremen...

Quantum mechanics/molecular mechanics electrostatic embedding with continuous and discrete functions.

A quantum mechanics/molecular mechanics (QM/MM) implementation that uses the Gaussian electrostatic model (GEM) as the MM force field is presented. GEM relies on the reproduction of electronic density by using auxiliary basis sets to calculate each component of the intermolecular interaction. This hybrid method has been used, along with a conventional QM/MM (point charges) method, to determine ...

From Molecular Photochemistry to Supramolecular Photochemistry. A Paradigm for the 1990s

A scientific theory may be viewed as a structure that is universally accepted by the community of practitioners and which has been termed the community's paradigm. 1 A mature science is governed by a single paradigm that sets the standards for legitimate work within the science it governs. The paradigm, being the set of beliefs which drives the intellectual activities of the paractitioners, coo...

Molecular Crystals and Liquid Crystals