Using Neural Network Force Fields to Ascertain the Quality of Ab Initio Simulations of Liquid Water | The Journal of Physical Chemistry B
Efficient and universal characterization of atomic structures through a topological graph order parameter | npj Computational Materials
On-the-fly active learning of interpretable Bayesian force fields for atomistic rare events | npj Computational Materials
Introduction to atomic scale simulations
Quantifying exchange forces of a spin spiral on the atomic scale | Nature Communications
Quantifying the evolution of atomic interaction of a complex surface with a functionalized atomic force microscopy tip | Scientific Reports
Development of neural network potential for MD simulation and its application to TiN - ScienceDirect
A universal strategy for the creation of machine learning-based atomistic force fields | npj Computational Materials
Construction of accurate machine learning force fields for copper and silicon dioxide
A force field for virtual atom molecular mechanics of proteins | PNAS
Active learning of reactive Bayesian force fields applied to heterogeneous catalysis dynamics of H/Pt | Nature Communications
Atoms In Motion - Atoms In Motion - Chapter 5 - MD
Simulation tools for atom probe tomography: A path for diagnosis and treatment of image degradation - ScienceDirect
Obtaining Detailed Structural Information about Supramolecular Systems on Surfaces by Combining High-Resolution Force Microscopy with ab Initio Calculations | ACS Nano
Atomic dipole matrix elements calculated with and without PAW... | Download Scientific Diagram
Atoms In Motion - Atoms In Motion - Chapter 5 - MD
Weakly perturbative imaging of interfacial water with submolecular resolution by atomic force microscopy | Nature Communications
color online) Accuracy of the frozen-core PAW method. The energy of... | Download Scientific Diagram
Materials | Free Full-Text | Molecular Dynamics Simulations of PtTi High-Temperature Shape Memory Alloys Based on a Modified Embedded-Atom Method Interatomic Potential
Modeling atomic layer deposition of alumina using reactive force field molecular dynamics | SpringerLink
Molecules | Free Full-Text | Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations
Atomic dipole matrix elements calculated with and without PAW... | Download Scientific Diagram
Frontiers | Atomic positions and displacements in piezoelectric materials Ca3TaGa3Si2O14 and Ca3TaGa1.5Al1.5Si2O14 investigated by Ta-Lα X-ray fluorescence holography
Mapping the elastic properties of two-dimensional MoS2 via bimodal atomic force microscopy and finite element simulation | npj Computational Materials
Determination of atomic charges for simulations of Al-Ni alloys using... | Download Scientific Diagram
Quantum Simulation in Cold Atomic Matter — Yao Group
