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 …
Simulation and understanding of atomic and molecular quantum crystals
Quantum crystals abound in the whole range of solid-state species. Below a certain
threshold temperature the physical behavior of rare gases (He 4 and Ne), molecular solids …
threshold temperature the physical behavior of rare gases (He 4 and Ne), molecular solids …
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 …
Signatures of a liquid–liquid transition in an ab initio deep neural network model for water
The possible existence of a metastable liquid–liquid transition (LLT) and a corresponding
liquid–liquid critical point (LLCP) in supercooled liquid water remains a topic of much …
liquid–liquid critical point (LLCP) in supercooled liquid water remains a topic of much …
Barely porous organic cages for hydrogen isotope separation
The separation of hydrogen isotopes for applications such as nuclear fusion is a major
challenge. Current technologies are energy intensive and inefficient. Nanoporous materials …
challenge. Current technologies are energy intensive and inefficient. Nanoporous materials …
Systematic parametrization of polarizable force fields from quantum chemistry data
We introduce ForceBalance, a method and free software package for systematic force field
optimization with the ability to parametrize a wide variety of functional forms using flexible …
optimization with the ability to parametrize a wide variety of functional forms using flexible …
[HTML][HTML] Phase diagrams—Why they matter and how to predict them
Understanding the thermodynamic stability and metastability of materials can help us to, for
example, gauge whether crystalline polymorphs in pharmaceutical formulations are likely to …
example, gauge whether crystalline polymorphs in pharmaceutical formulations are likely to …
Homogeneous ice nucleation evaluated for several water models
In this work, we evaluate by means of computer simulations the rate for ice homogeneous
nucleation for several water models such as TIP4P, TIP4P/2005, TIP4P/ICE, and mW …
nucleation for several water models such as TIP4P, TIP4P/2005, TIP4P/ICE, and mW …
Quantum-mechanical exploration of the phase diagram of water
The set of known stable phases of water may not be complete, and some of the phase
boundaries between them are fuzzy. Starting from liquid water and a comprehensive set of …
boundaries between them are fuzzy. Starting from liquid water and a comprehensive set of …
[HTML][HTML] DMC-ICE13: Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory
Ice is one of the most important and interesting molecular crystals, exhibiting a rich and
evolving phase diagram. Recent discoveries mean that there are now 20 distinct …
evolving phase diagram. Recent discoveries mean that there are now 20 distinct …