A status report on “Gold Standard” machine-learned potentials for water
Owing to the central importance of water to life as well as its unusual properties, potentials
for water have been the subject of extensive research over the past 50 years. Recently, five …
for water have been the subject of extensive research over the past 50 years. Recently, five …
Recent advances in quantum fragmentation approaches to complex molecular and condensed‐phase systems
J Liu, X He - Wiley Interdisciplinary Reviews: Computational …, 2023 - Wiley Online Library
Quantum mechanical (QM) calculations are critical in quantitatively understanding the
relationship between the structure and physicochemical properties of various chemical …
relationship between the structure and physicochemical properties of various chemical …
Data-efficient machine learning potentials from transfer learning of periodic correlated electronic structure methods: Liquid water at AFQMC, CCSD, and CCSD (T) …
Obtaining the atomistic structure and dynamics of disordered condensed-phase systems
from first-principles remains one of the forefront challenges of chemical theory. Here we …
from first-principles remains one of the forefront challenges of chemical theory. Here we …
PW-SMD: A Plane-Wave Implicit Solvation Model Based on Electron Density for Surface Chemistry and Crystalline Systems in Aqueous Solution
Electron density-based implicit solvation models are a class of techniques for quantifying
solvation effects and calculating free energies of solvation without an explicit representation …
solvation effects and calculating free energies of solvation without an explicit representation …
Machine learning potentials with the iterative boltzmann inversion: Training to experiment
Methodologies for training machine learning potentials (MLPs) with quantum-mechanical
simulation data have recently seen tremendous progress. Experimental data have a very …
simulation data have recently seen tremendous progress. Experimental data have a very …
Ab Initio Simulation of Liquid Water without Artificial High Temperature
C Wang, W Tian, K Zhou - Journal of Chemical Theory and …, 2024 - ACS Publications
Comprehending the structure and dynamics of water is crucial in various fields, such as
water desalination, ion separation, electrocatalysis, and biochemical processes. While …
water desalination, ion separation, electrocatalysis, and biochemical processes. While …
Microscopic mechanism of proton transfer in pure water under ambient conditions
J Huo, J Chen, P Liu, B Hong, J Zhang… - Journal of Chemical …, 2023 - ACS Publications
Water molecules and the associated proton transfer (PT) are prevalent in chemical and
biological systems and have been a hot research topic. Spectroscopic characterization and …
biological systems and have been a hot research topic. Spectroscopic characterization and …
Efficient Parametrization of Transferable Atomic Cluster Expansion for Water
We present a highly accurate and transferable parametrization of water using the atomic
cluster expansion (ACE). To efficiently sample liquid water, we propose a novel approach …
cluster expansion (ACE). To efficiently sample liquid water, we propose a novel approach …
Protein–ligand interaction energies from quantum-chemical fragmentation methods: Upgrading the MFCC-scheme with many-body contributions
Quantum-chemical fragmentation methods offer an attractive approach for the accurate
calculation of protein–ligand interaction energies. While the molecular fractionation with …
calculation of protein–ligand interaction energies. While the molecular fractionation with …
[HTML][HTML] Perspective: Atomistic simulations of water and aqueous systems with machine learning potentials
As the most important solvent, water has been at the center of interest since the advent of
computer simulations. While early molecular dynamics and Monte Carlo simulations had to …
computer simulations. While early molecular dynamics and Monte Carlo simulations had to …