Origins of complex solvent effects on chemical reactivity and computational tools to investigate them: a review
Solvents are crucial components in specialty chemical and pharmaceutical industries and in
electrochemical and photoelectrochemical processes, and are increasingly being used in …
electrochemical and photoelectrochemical processes, and are increasingly being used in …
Review of force fields and intermolecular potentials used in atomistic computational materials research
Molecular simulation is a powerful computational tool for a broad range of applications
including the examination of materials properties and accelerating drug discovery. At the …
including the examination of materials properties and accelerating drug discovery. At the …
Machine-learning interatomic potentials for materials science
Y Mishin - Acta Materialia, 2021 - Elsevier
Large-scale atomistic computer simulations of materials rely on interatomic potentials
providing computationally efficient predictions of energy and Newtonian forces. Traditional …
providing computationally efficient predictions of energy and Newtonian forces. Traditional …
Physically informed artificial neural networks for atomistic modeling of materials
Large-scale atomistic computer simulations of materials heavily rely on interatomic
potentials predicting the energy and Newtonian forces on atoms. Traditional interatomic …
potentials predicting the energy and Newtonian forces on atoms. Traditional interatomic …
Graphitization of amorphous carbons: A comparative study of interatomic potentials
We perform a comparative study of six common carbon interatomic potentials: Tersoff, REBO-
II, ReaxFF, EDIP, LCBOP-I and COMB3. To ensure fair comparison, all the potentials are …
II, ReaxFF, EDIP, LCBOP-I and COMB3. To ensure fair comparison, all the potentials are …
Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials
Interest in atomic scale computational simulations of multi-phase systems has grown as our
ability to simulate nanometer-sized systems has become commonplace. The recently …
ability to simulate nanometer-sized systems has become commonplace. The recently …
Unified graph neural network force-field for the periodic table: solid state applications
Classical force fields (FFs) based on machine learning (ML) methods show great potential
for large scale simulations of solids. MLFFs have hitherto largely been designed and fitted …
for large scale simulations of solids. MLFFs have hitherto largely been designed and fitted …
Large-scale computations in chemistry: a bird's eye view of a vibrant field
1.1. The Meaning of “Large Scale” In general, the term “large scale” can have one of the
following five meanings in computational chemistry:(1) large size: power-law and …
following five meanings in computational chemistry:(1) large size: power-law and …
Reactive potentials for advanced atomistic simulations
This article reviews recent advances in the development of reactive empirical force fields or
potentials. In particular, we compare two widely used reactive potentials with variable …
potentials. In particular, we compare two widely used reactive potentials with variable …
Hydrolytic degradation of polylactic acid fibers as a function of ph and exposure time
Polylactic acid (PLA) is a widely used bioresorbable polymer in medical devices owing to its
biocompatibility, bioresorbability, and biodegradability. It is also considered a sustainable …
biocompatibility, bioresorbability, and biodegradability. It is also considered a sustainable …