Employing Hybrid Lennard-Jones and Axilrod-Teller Potentials to Parametrize Force Fields for the Simulation of Materials’ Properties

High-Temperature Stability and Phase Transformations of Titanium Carbide (Ti3C2Tx) MXene

(2021) Brian C Wyatt et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Molecular Dynamics Simulations of Melting Iron Nanoparticles with/without Defects Using a Reaxff Reactive Force Field

(2020) Junlei Sun et al.   Scientific Reports

Molecular dynamics simulations of nanoindentation – the importance of force field choice on the predicted elastic modulus of FCC aluminum

(2020) Douglas R. Pratt et al.   MOLECULAR SIMULATION

Large family of two-dimensional ferroelectric metals discovered via machine learning

(2020) Xing-Yu Ma et al.   Science Bulletin

Automated ReaxFF parametrization using machine learning

(2020) Chaitanya M. Daksha et al.   COMPUTATIONAL MATERIALS SCIENCE

Simplified force field for molecular dynamics simulations of amorphous SiO2 for solar applications

(2020) Argyrios Anagnostopoulos et al.   INTERNATIONAL JOURNAL OF THERMAL SCIENCES

Systematic design of biomolecular force fields

(2020) David van der Spoel   CURRENT OPINION IN STRUCTURAL BIOLOGY

Thermal stability of two-dimensional titanium carbides Tin+1Cn (MXenes) from classical molecular dynamics simulations

(2019) Vadym Borysiuk et al.   MRS Communications

Bending rigidity of two-dimensional titanium carbide (MXene) nanoribbons: A molecular dynamics study

(2018) Vadym N. Borysiuk et al.   COMPUTATIONAL MATERIALS SCIENCE

Elastic properties of 2D Ti3C2TxMXene monolayers and bilayers

(2018) Alexey Lipatov et al.   Science Advances

Angular-dependent interatomic potential for the binary Ni-Cr system

(2018) Chris Howells et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Nanoindentation of monolayer Ti C T MXenes via atomistic simulations: The role of composition and defects on strength

(2018) Gabriel Plummer et al.   COMPUTATIONAL MATERIALS SCIENCE

Effect of Metal Ion Intercalation on the Structure of MXene and Water Dynamics on its Internal Surfaces

(2016) Naresh C. Osti et al.   ACS Applied Materials & Interfaces

ELATE: an open-source online application for analysis and visualization of elastic tensors

(2016) Romain Gaillac et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

How well does the Lennard-Jones potential represent the thermodynamic properties of noble gases?

(2016) Gábor Rutkai et al.   MOLECULAR PHYSICS

Molecular dynamic study of the mechanical properties of two-dimensional titanium carbides Tin+1Cn (MXenes)

(2015) Vadym N Borysiuk et al.   NANOTECHNOLOGY

Building Force Fields: An Automatic, Systematic, and Reproducible Approach

(2014) Lee-Ping Wang et al.   Journal of Physical Chemistry Letters

Thermal expansion, diffusion and melting of Li2O using a compact forcefield derived fromab initiomolecular dynamics

(2014) Ryoji Asahi et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Interatomic potential for studying ageing under irradiation in stainless steels: the FeNiCr model alloy

(2013) G Bonny et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

First principles study of two-dimensional early transition metal carbides

(2012) Murat Kurtoglu et al.   MRS Communications

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool

(2009) Alexander Stukowski   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A