Discuss your materials discovery challenges at TechConnect World 19-21 June

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

Analytical Excited State Gradients for Time-dependent Density-functional Theory plus Tight-binding (TDDFT+TB)

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

19 June 2023: 1-day AMS workshop in Glasgow

Calculation of electric field gradients in Cd (II) complexes

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