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 …
Ab initio thermodynamics of liquid and solid water
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are
predicted based on density functional theory at the hybrid-functional level, rigorously taking …
predicted based on density functional theory at the hybrid-functional level, rigorously taking …
Liquid water contains the building blocks of diverse ice phases
Water molecules can arrange into a liquid with complex hydrogen-bond networks and at
least 17 experimentally confirmed ice phases with enormous structural diversity. It remains a …
least 17 experimentally confirmed ice phases with enormous structural diversity. It remains a …
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 …
Density and compressibility of liquid water and ice from first-principles simulations with hybrid functionals
We determined the equilibrium density and compressibility of water and ice from first-
principles molecular dynamics simulations using gradient-corrected (PBE) and hybrid …
principles molecular dynamics simulations using gradient-corrected (PBE) and hybrid …
Local structure analysis in ab initio liquid water
Within the framework of density functional theory, the inclusion of exact exchange and non-
local van der Waals/dispersion (vdW) interactions is crucial for predicting a microscopic …
local van der Waals/dispersion (vdW) interactions is crucial for predicting a microscopic …
[HTML][HTML] On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew–Burke–Ernzerhof and Becke–Lee …
The melting temperature (T m) of ice I h was determined from constant enthalpy and
pressure (NPH) Born–Oppenheimer molecular dynamics simulations to be 417±3 K for the …
pressure (NPH) Born–Oppenheimer molecular dynamics simulations to be 417±3 K for the …
A neural network potential-energy surface for the water dimer based on environment-dependent atomic energies and charges
Understanding the unique properties of water still represents a significant challenge for
theory and experiment. Computer simulations by molecular dynamics require a reliable …
theory and experiment. Computer simulations by molecular dynamics require a reliable …
Realistic phase diagram of water from “first principles” data-driven quantum simulations
Since the experimental characterization of the low-pressure region of water's phase diagram
in the early 1900s, scientists have been on a quest to understand the thermodynamic …
in the early 1900s, scientists have been on a quest to understand the thermodynamic …
How water's properties are encoded in its molecular structure and energies
How are water's material properties encoded within the structure of the water molecule? This
is pertinent to understanding Earth's living systems, its materials, its geochemistry and …
is pertinent to understanding Earth's living systems, its materials, its geochemistry and …