Otaniemi Center for Atomic-scale Materials Modeling (OCAMM), hosted by the Department of Chemistry and Materials Science (CMAT). The positions to be filled are part of a new project funded by Business ...

A research team at Mahidol University, Thailand, has discovered that tosyl groups, long regarded as routine synthetic handles ...

After the deal closes, expected in the fourth quarter of this year, Altaris plans to combine Simulations Plus with its existing portfolio company, Chemical Computing Group, which ...

This work was primarily supported by the US Department of Energy, Office of Science, Basic Energy Sciences, through Award No. DE-SC0023318. G.K.-L.C. acknowledges additional support in the ...

A research group has developed SPACIER, an advanced polymer material design tool that integrates machine learning with molecular simulations. As a proof of concept, the group successfully synthesized ...

Quantities calculated from molecular simulations are often subject to an initial bias due to unrepresentative starting configurations. Initial data are usually discarded to reduce bias. Chodera’s ...

The study presents a valuable tool for searching molecular dynamics simulation data, making such datasets accessible for open science. The authors provide convincing evidence that it is possible to ...

Abstract: LAMMPS, an acronym for Large-scale Atomic and Molecular Massively Parallel Simulator, is a widely used open-source tool for high-fidelity molecular dynamics (MD) simulations. In this paper, ...

PaCS-Toolkit—a recently developed software package that will make it straightforward for researchers to run parallel cascade selection molecular dynamics (PaCS-MD) simulations, report scientists at ...

Lithium-ion batteries (LIBs) have become an essential technology for the green economy transition, as they are widely used in portable electronics, electric vehicles, and renewable energy systems. The ...