Rational design of transition metal single-atom electrocatalysts: a simulation-based, machine learning-accelerated study - Journal of Materials Chemistry A (RSC Publishing)
Figure 1 from Globally-Optimized Local Pseudopotentials for (Orbital-Free) Density Functional Theory Simulations of Liquids and Solids. | Semantic Scholar
Atomic force microscopy technique used for assessment of the anti-arthritic effect of licochalcone A via suppressing NF-κB activation - ScienceDirect
Atomic Interactions - Interaction Potential | Atomic Bonding | Van der Waals Force - PhET Interactive Simulations
PDF) Physically informed artificial neural networks for atomistic modeling of materials
arXiv:2004.13158v2 [physics.comp-ph] 21 Sep 2020
56 questions with answers in PSEUDOPOTENTIAL | Science topic
Modeling atomic force microscopy at LiNbO3 surfaces from first-principles - ScienceDirect
Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide | npj Computational Materials
a) Solution enthalpy of Cr in Fe calculated with PAW as a function of... | Download Scientific Diagram
Molecular Dynamics Simulation: From “Ab Initio” to “Coarse Grained” | SpringerLink
Atomistic Simulations of Pure Tin Based on a New Modified Embedded-Atom Method Interatomic Potential
Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide | npj Computational Materials
The oxygen-oxygen-oxygen triplet angular distribution and tetrahedral... | Download Scientific Diagram
arXiv:1905.02794v2 [cond-mat.mtrl-sci] 21 Aug 2019
Water graphene contact surface investigated by pairwise potentials from force-matching PAW-PBE with dispersion correction: The Journal of Chemical Physics: Vol 146, No 5
A simple molecular mechanics potential for μm scale graphene simulations from the adaptive force matching method: The Journal of Chemical Physics: Vol 134, No 18
Literature — GPAW
Quantifying the evolution of atomic interaction of a complex surface with a functionalized atomic force microscopy tip | Scientific Reports
Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide | npj Computational Materials
First-principles simulations of atomic geometries, electronic properties and chemical reactions at interfaces
color online) Top view of Cu(001) surface-layer-atoms, second-layer... | Download Scientific Diagram
Nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave method: The Journal of Chemical Physics: Vol 136, No 14
Effect of an acetylene bond on hydrogen adsorption in diamond-like carbon allotropes: from first principles to atomic simulation - Physical Chemistry Chemical Physics (RSC Publishing)
Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide | npj Computational Materials
A simple molecular mechanics potential for μm scale graphene simulations from the adaptive force matching method: The Journal of Chemical Physics: Vol 134, No 18
