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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)

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

Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide | npj Computational Materials

Quantifying the evolution of atomic interaction of a complex surface with a functionalized atomic force microscopy tip | Scientific Reports

Quantifying the evolution of atomic interaction of a complex surface with a functionalized atomic force microscopy tip | Scientific Reports

56 questions with answers in PSEUDOPOTENTIAL | Science topic

Modeling atomic force microscopy at LiNbO3 surfaces from first-principles - ScienceDirect

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

Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide | npj Computational Materials

Molecular Dynamics Simulation: From “Ab Initio” to “Coarse Grained” | SpringerLink

Molecular Dynamics Simulation: From “Ab Initio” to “Coarse Grained” | SpringerLink

a) Solution enthalpy of Cr in Fe calculated with PAW as a function of... | Download Scientific Diagram

Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide | npj Computational Materials

Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide | npj Computational Materials

Rational design of transition metal single-atom electrocatalysts: a simulation-based, machine learning-accelerated study - Journal of Materials Chemistry A (RSC Publishing)

Rational design of transition metal single-atom electrocatalysts: a simulation-based, machine learning-accelerated study - Journal of Materials Chemistry A (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

Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide | npj Computational Materials

color online) Top view of Cu(001) surface-layer-atoms, second-layer... | Download Scientific Diagram

Quantifying exchange forces of a spin spiral on the atomic scale | Nature Communications

Quantifying exchange forces of a spin spiral on the atomic scale | Nature Communications

Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide | npj Computational Materials

Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide | npj Computational Materials

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

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

Atomic Interactions - Interaction Potential | Atomic Bonding | Van der Waals Force - PhET Interactive Simulations

Atomic Interactions - Interaction Potential | Atomic Bonding | Van der Waals Force - PhET Interactive Simulations

PDF) Physically informed artificial neural networks for atomistic modeling of materials

PDF) Physically informed artificial neural networks for atomistic modeling of 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

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

The oxygen-oxygen-oxygen triplet angular distribution and tetrahedral... | Download Scientific Diagram

The oxygen-oxygen-oxygen triplet angular distribution and tetrahedral... | Download Scientific Diagram

First-principles simulations of atomic geometries, electronic properties and chemical reactions at interfaces

First-principles simulations of atomic geometries, electronic properties and chemical reactions at interfaces

arXiv:2004.13158v2 [physics.comp-ph] 21 Sep 2020

arXiv:2004.13158v2 [physics.comp-ph] 21 Sep 2020

Molecular Dynamics Simulation: From “Ab Initio” to “Coarse Grained” | SpringerLink

Molecular Dynamics Simulation: From “Ab Initio” to “Coarse Grained” | SpringerLink

Figure 1 from Globally-Optimized Local Pseudopotentials for (Orbital-Free) Density Functional Theory Simulations of Liquids and Solids. | Semantic Scholar

Figure 1 from Globally-Optimized Local Pseudopotentials for (Orbital-Free) Density Functional Theory Simulations of Liquids and Solids. | Semantic Scholar