91AV

Introduction

This two day workshop will introduce researchers in the field of computational chemistry to the ADF software package. ADF is a computational chemistry program to understand and predict chemical structure and reactivity with DFT. Heavy elements and transition metals are accurately modelled with ADF's relativistic ZORA approach and all-electron basis sets for the whole periodic table (H-Uuo). A vast range of spectroscopic properties and comprehensive analysis tools yield insight in chemical structure and reactivity. DFT calculations are easily prepared and analysed with the GUI. We will also introduce the attendees to ReaxFF, which is a program for modelling chemical reactions with atomistic potentials based on the reactive force field approach developed by Dr Adri van Duin and coworkers.

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Venue

Imperial College London

Imperial College London, South Kensington Campus, London, SW7 2AZ, United Kingdom

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Organised by

Dr Alexandra Simperler

Contact information

Dr Alexandra Simperler
United Kingdom
Contact us by email

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