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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

Atomic dipole matrix elements calculated with and without PAW... | Download Scientific Diagram

A first-principle study on the atomic-level mechanism of surface effect in nanoparticles - ScienceDirect

A first-principle study on the atomic-level mechanism of surface effect in nanoparticles - ScienceDirect

Garfield Graphics included with kind permission from PAWS

Garfield Graphics included with kind permission from PAWS

Minerals | Free Full-Text | DFT Simulation of the Water Molecule Interaction with the (00l) Surface of Montmorillonite | HTML

Minerals | Free Full-Text | DFT Simulation of the Water Molecule Interaction with the (00l) Surface of Montmorillonite | HTML

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

In operando active learning of interatomic interaction during large-scale simulations - IOPscience

In operando active learning of interatomic interaction during large-scale simulations - IOPscience

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

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

Orbital-free density functional theory implementation with the projector augmented-wave method: The Journal of Chemical Physics: Vol 141, No 23

Orbital-free density functional theory implementation with the projector augmented-wave method: The Journal of Chemical Physics: Vol 141, No 23

Introduction to the Atomic Simulation Environment | Robert B. Wexler, PhD

Introduction to the Atomic Simulation Environment | Robert B. Wexler, PhD

Accelerated Modeling of Lithium Diffusion in Solid State Electrolytes using Artificial Neural Networks - Rao - 2020 - Advanced Theory and Simulations - Wiley Online Library

Accelerated Modeling of Lithium Diffusion in Solid State Electrolytes using Artificial Neural Networks - Rao - 2020 - Advanced Theory and Simulations - Wiley Online Library

JNE | Free Full-Text | Generation of the TSL for Zirconium Hydrides from Ab Initio Methods | HTML

JNE | Free Full-Text | Generation of the TSL for Zirconium Hydrides from Ab Initio Methods | HTML

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

Atomic dipole matrix elements calculated with and without PAW... | Download Scientific Diagram

Garfield Graphics included with kind permission from PAWS

Garfield Graphics included with kind permission from PAWS

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

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

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

GitHub - kylebystrom/pawpyseed: Parallel C/Python package for numerical analysis of PAW DFT wavefunctions

GitHub - kylebystrom/pawpyseed: Parallel C/Python package for numerical analysis of PAW DFT wavefunctions

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)

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

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

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

A transferable artificial neural network model for atomic forces in nanoparticles: The Journal of Chemical Physics: Vol 149, No 19

A transferable artificial neural network model for atomic forces in nanoparticles: The Journal of Chemical Physics: Vol 149, No 19

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

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) Accuracy of the frozen-core PAW method. The energy of... | Download Scientific Diagram

Nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave method: The Journal of Chemical Physics: Vol 136, No 14

Nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave method: The Journal of Chemical Physics: Vol 136, No 14

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

Energy-volume curves for Os a) PAW results, b) pseudopotential... | Download Scientific Diagram