Hands-on online workshop: 20 February 2020

Watch back the videos for the molecule session and periodic systems on our YouTube channel.

During the virtual winter school on computational chemistry, on 20 February SCM will have two live online demo sessions (10.30-13.00 and 15.30-18.00 CET).

Participants can follow along and learn how to get started with using the Amsterdam Modeling Suite to study molecules, materials, and their properties.

Workshop Program

The morning session (10.30-13.00 CET) will focus on molecular systems. You can follow along with your local trial version while we demo how to set up your molecules and calculate and visualize relevant properties and chemical reactions. We will import and build molecules, optimize minima and transition states, visualize molecular orbitals and interactions in molecules, and spectroscopic properties.

For the morning session download the Introduction slides, Hands-on exercises, and zip file with presentations and inputs.

In the afternoon (15.30-18.00) we will demo periodic systems, including linear systems, surfaces and bulk. In the first part we will discuss electronic structure of 2D electronics and mechanical properties of linear polymers (download slides and inputs). In the second part (download slides and input files) we will use the molecule gun deposition and sputtering processes), and Monte Carlo to study insertion during battery discharge processes.

Participants need to register, also to follow the excellent talks in the first part of the virtual winter school. The outstanding program also features our founding father Evert Jan Baerends who will discuss the meaning of Kohn-Sham orbitals.

From the organizers, you will also receive the download and installation instructions for AMS. Make sure you have it installed and briefly test it!

Go to overview

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