Improving Hydrogen Evolution by Mn Doping MoS2 Nanosheets: DFT QTAIM analysis

Concentration dependent Li migration barriers in LiTiS2 with M3GNET (video tip of the week)

Discuss your Materials Research Challenges at the MRS Fall Meeting

Li ion reduction at the graphene surface with eReaxFF (video tip of the week)

The right band gaps for the right reason at low computational cost with a Meta-GGA

Fast and accurate Li intercalation potentials in layered cathodes with machine learning potentials (video tip of the week)

Multi-Time Scale Simulation: How do Polyoxometalates Form?

Discuss your chemistry research at the ACS Fall meeting

White Paper & Webinar: Combining machine learning with physics and chemistry models to accelerate materials R&D

Tribology: Friction coefficients via non-equilibrium molecular dynamics (NEMD) (video tip of the week)