Webinar 5: NMR shielding, J-coupling and EFG analysis with NBOs

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

Incorporating Optical Processes in Multiscale OLED modeling

Webinar 4: Time Dependent Density Functional Theory (TDDFT) + Tight Binding (TB) gradients

Geometry optimizations under stress: Graphite to Diamond phase transition (video tip of the week)

19 June 2023: 1-day AMS workshop in Glasgow

Webinar 3: Excitation energy calculations with (nearly) exact Kohn-Sham potentials

Multiscale Modelling of Transition Metal Carbides

Fast and accurate prediction of Kevlar’s mechanical properties via ANI-2X Machine Learning Potential (video tip of the week)

Chemistry automation by Evgeny Pidko