Nuclear quantum effects influence the structure and dynamics of hydrogen-bonded systems,
such as water, which impacts their observed properties with widely varying magnitudes. This …

Since its inception nearly a half century ago, CHARMM has been playing a central role in
computational biochemistry and biophysics. Commensurate with the developments in …

Hydrogen bonds are weak, generally intermolecular bonds, which hold much of soft matter
together as well as the condensed phases of water, network liquids, and many ferroelectric …

A path-integral Car-Parrinello molecular dynamics simulation of liquid water and ice is
performed. It is found that the inclusion of nuclear quantum effects systematically improves …

We present a method, based on a non-Markovian Langevin equation, to include quantum
corrections to the classical dynamics of ions in a quasiharmonic system. By properly fitting …

Computer simulation methods, such as Monte Carlo or molecular dynamics, are very
powerful theoretical techniques to provide detailed and essentially exact informations on …

We present an empirical flexible and polarizable water model which gives an improved
description of the position, momentum, and dynamical (spectroscopic) distributions of H …

A molecular-level description of the unique properties of hydrogen-bond networks is critical
for understanding many fundamental physicochemical processes in aqueous environments …

The shift in chemical equilibria due to isotope substitution is frequently exploited to obtain
insight into a wide variety of chemical and physical processes. It is a purely quantum …

We investigate the temperature dependence of nuclear quantum effects (NQEs) on structural
and dynamic properties of liquid water by training a neural network force field using first …