Nuclear quantum effects in water and aqueous systems: Experiment, theory, and current challenges
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 …
such as water, which impacts their observed properties with widely varying magnitudes. This …
Nuclear quantum effects enter the mainstream
Atomistic simulations of chemical, biological and materials systems have become
increasingly precise and predictive owing to the development of accurate and efficient …
increasingly precise and predictive owing to the development of accurate and efficient …
i-PI 2.0: A universal force engine for advanced molecular simulations
Progress in the atomic-scale modeling of matter over the past decade has been tremendous.
This progress has been brought about by improvements in methods for evaluating …
This progress has been brought about by improvements in methods for evaluating …
Direct observation of ultrafast hydrogen bond strengthening in liquid water
Water is one of the most important, yet least understood, liquids in nature. Many anomalous
properties of liquid water originate from its well-connected hydrogen bond network …
properties of liquid water originate from its well-connected hydrogen bond network …
Introducing memory in coarse-grained molecular simulations
Preserving the correct dynamics at the coarse-grained (CG) level is a pressing problem in
the development of systematic CG models in soft matter simulation. Starting from the seminal …
the development of systematic CG models in soft matter simulation. Starting from the seminal …
Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: Application to platinum and palladium hydrides
Harmonic calculations based on density-functional theory are generally the method of
choice for the description of phonon spectra of metals and insulators. The inclusion of …
choice for the description of phonon spectra of metals and insulators. The inclusion of …
Efficient stochastic thermostatting of path integral molecular dynamics
The path integral molecular dynamics (PIMD) method provides a convenient way to compute
the quantum mechanical structural and thermodynamic properties of condensed phase …
the quantum mechanical structural and thermodynamic properties of condensed phase …
Nuclear quantum effects largely influence molecular dissociation and proton transfer in liquid water under an electric field
G Cassone - The journal of physical chemistry letters, 2020 - ACS Publications
Proton transfer in liquid water controls acid–base chemistry, crucial enzyme reactions, and
the functioning of fuel cells. Externally applied static electric fields in water are capable of …
the functioning of fuel cells. Externally applied static electric fields in water are capable of …
i-PI: A Python interface for ab initio path integral molecular dynamics simulations
Recent developments in path integral methodology have significantly reduced the
computational expense of including quantum mechanical effects in the nuclear motion in ab …
computational expense of including quantum mechanical effects in the nuclear motion in ab …
Modeling liquid water by climbing up Jacob's ladder in density functional theory facilitated by using deep neural network potentials
Within the framework of Kohn–Sham density functional theory (DFT), the ability to provide
good predictions of water properties by employing a strongly constrained and appropriately …
good predictions of water properties by employing a strongly constrained and appropriately …