All Research Papers Published In Computational Materials Science

First-principles study of hydrogen bridge defects at amorphous-SiO2/Si (100) interface: Structural dynamics and non-radiative carrier capture

Comparison of the corrosion resistance of titanium in different solutions: Insights from reactive molecular dynamics simulation

Automated force field parametrization for amino acid-based MOFs: Validation on a ZnGlyPyr prototype

Structural and electronic transformations of lithium selenide during delithiation: A density functional theory study

A molecular simulation study to the effect of T313 bonding agent and crystal defects on the performance of ammonium perchlorate oxidizer

Angular-dependent interatomic potential for large-scale simulation of bcc and hcp multi-component refractory alloys

Application of artificial neural networks for predicting viscoelastic properties of short-fiber reinforced thermoplastics

Incremental learning with heterogeneous data for morphology prediction in metal-organic frameworks

Programmable mechanics in graphene Kirigami via geometrically engineered peanut-shaped perforations

PyVUMAT: A package to develop and deploy machine learning material models in finite element analysis simulations