In this video tip of the week, Ole combines two workflows from the PLAMS manual for a quick example of automatic substituent screening with successive filtering by TD-DFT excitation energies.
In this video tip of the week, Ole demonstrates how easily the work function can be calculated with our periodic DFT code BAND due to the support of true 2D-periodicity. A step-by-step version of the...
In this video tip of the week, Ole demonstrates how the mode refinement in AMS can save you a lot of compute time when calculating vibrational spectra.
Learn how to calculate the temperature dependent thermal conductivity via a non-equilibrium molecular dynamics ansatz. The tutorial is based on E.M. Moscarello, B.L. Wooten, H. Sajid, L.D. Tichenor, J.P. Heremans, M.A. Addicoat, P.L. McGrier, ACS...
In this last video tip of the week before a longer break, Ole shows how to calculate radial distribution functions from within AMSmovie. More trajectory analysis is found in the according section of the AMS...
In this 15th video tip of the week, Ole compares experimental and simulated NMR spectra with AMSspectra. The video is based on the ADF tutorial H-NMR with spin-spin coupling.
In this 14th video tip of the week, Ole demonstrates how easy AMSlevels can visualize the results of a DFTB calculation with atomic or molecular fragments.
In this 13th video tip of the week, Ole shows how to use some functions of the ”Tune Geometry” dialogue to position an adatom as well as a partial optimization of an edited structure with...
In this 12th video tip of the week, Ole shows how to use the auto correlation functions available within AMSmovie to calculate the viscosity via the Green-Kubo relation. The video is based on the tutorial...
In this 11th video tip of the week, Ole talks about to take molecular structures generated by the polymer builder and pack them into a periodic box for property estimation such as the glass transition...