Aqueous interfaces, including water, ice, and electrolyte solutions, are ubiquitous and play
crucial roles in diverse fields of chemistry. Such interfaces are relevant to electrodes in …

Organic solar cells hold promise of providing low‐cost, renewable power generation, with
current devices providing up to 13% power conversion efficiency. The rational design of …

Ionization energy and electron affinity in organic solids are understood in terms of a single
molecule perturbed by solid-state effects such as polarization energy, band dispersion, and …

The sum-frequency generation (SFG) spectrum from the water/[1, 2-dimyristoyl-sn-glycero-3-
phosphatidylcholine](DMPC) interface in the OH stretching mode region of water is …

A new flexible and polarizable water model based on the charge response kernel (CRK)
theory is developed for the analysis of sum frequency generation (SFG) spectroscopy. The …

Analytical second derivatives for combined QM/MM calculations have been formulated and
implemented in the CHARMM program interfaced with the ab initio quantum mechanical …

We have developed a polarizable water model for classical molecular dynamics simulations
of vibrational spectroscopies, which covers from low-frequency intermolecular modes to high …

This paper is a response to an invitation to share my viewpoint by writing an opinion piece
(not a review) on proton tunneling, especially from the point of view of whether it has a …

We show that several models where electric polarization in molecular systems is modeled
by charge-flow between atoms can all be considered as different manifestations of a general …

We review different models for introducing electric polarization in force fields, with special
focus on methods where polarization is modelled at the atomic charge level. While electric …