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 …
Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies
We present a detailed overview of classical molecular simulation studies examining the self-
diffusion coefficient of water. The self-diffusion coefficient is directly associated with the …
diffusion coefficient of water. The self-diffusion coefficient is directly associated with the …
[HTML][HTML] CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations
CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
[HTML][HTML] Perspective: How good is DFT for water?
Kohn-Sham density functional theory (DFT) has become established as an indispensable
tool for investigating aqueous systems of all kinds, including those important in chemistry …
tool for investigating aqueous systems of all kinds, including those important in chemistry …
Ab initio theory and modeling of water
Water is of the utmost importance for life and technology. However, a genuinely predictive
ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach …
ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach …
How van der Waals interactions determine the unique properties of water
T Morawietz, A Singraber… - Proceedings of the …, 2016 - National Acad Sciences
Whereas the interactions between water molecules are dominated by strongly directional
hydrogen bonds (HBs), it was recently proposed that relatively weak, isotropic van der …
hydrogen bonds (HBs), it was recently proposed that relatively weak, isotropic van der …
Quantum dynamics and spectroscopy of ab initio liquid water: The interplay of nuclear and electronic quantum effects
Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is
crucial for the elucidation and design of chemical processes. However, the simulation of …
crucial for the elucidation and design of chemical processes. However, the simulation of …
Neural network molecular dynamics simulations of solid–liquid interfaces: water at low-index copper surfaces
Solid–liquid interfaces have received considerable attention in recent years due to their
central role in many technologically relevant fields like electrochemistry, heterogeneous …
central role in many technologically relevant fields like electrochemistry, heterogeneous …
Accelerated proton dissociation in an excited state induces superacidic microenvironments around graphene quantum dots
Investigating proton transport at the interface in an excited state facilitates the mechanistic
investigation and utilization of nanomaterials. However, there is a lack of suitable tools for in …
investigation and utilization of nanomaterials. However, there is a lack of suitable tools for in …
Hydrogen-bond structure dynamics in bulk water: insights from ab initio simulations with coupled cluster theory
An accurate and efficient ab initio molecular dynamics (AIMD) simulation of liquid water was
made possible using the fragment-based approach (JF Liu, X. He and JZH Zhang, Phys …
made possible using the fragment-based approach (JF Liu, X. He and JZH Zhang, Phys …