Professor Sonia Coriani Technical University of Denmark Denmark |
The Molecular Response to Light: A Wonderful Playground for a Theoretical Chemist |
Abstract |
09:00 CET 06-Feb-23 |
Dr. Tibor Höltzl Furukawa Electric Institute of Technology Hungary |
Computational analysis of nanoscale reactivity: from academics to industry |
Abstract |
11:00 CET 06-Feb-23 |
Professor Anastassia Alexandrova UCLA USA Professor Mark Eberhart Colorado School of Mines USA |
Electric Fields and Charge Density Geometry in Enzymes |
Abstract |
19:00 CET 06-Feb-23 |
Dr. Sumie Tajima Hulinks, Inc. Tokyo, Japan Dr. Matthew Segall Optibrium Limited Cambridge, UK |
Deep Learning Imputation – Using AI to Derive Valuable Insights from Drug Discovery Data |
Abstract |
09:00 CET 07-Feb-23 |
M.Sc. Moola Nyambe University of Namibia Namibia |
Molecular Docking Study of Xerantholide and Its Interaction with Neisseria Gonorrhoeae Carbonic Anhydrase |
Abstract |
13:00 CET 07-Feb-23 |
M.Sc. Shane De Beer Stellenbosch University South Africa |
Computational Exploration of the Void Space in Solid-State Materials for Chemical Applications |
Abstract |
13:45 CET 07-Feb-23 |
Associate Professor Frank Jensen University of Aarhus Denmark |
Force Fields – A New Beginning? |
Abstract |
15:00 CET 07-Feb-23 |
Dr. Bernardo de Souza FAccTs GmbH Germany |
How important is to include multiple conformers on simulations? Examples and interesting cases from ORCA’s newest Global Optimizer Algorithm (GOAT) |
Abstract |
17:00 CET 07-Feb-23 |
Dr. Martina Lessio University of New South Wales Australia |
Modelling Materials and Interfaces Using Density Functional Theory: Basic Principles and Example Applications |
Abstract |
08:00 CET 08-Feb-23 |
Assistant Professor Stefan Ringe Korea University South Korea |
Continuum Modelling for First-Principles Computational Electrochemistry |
Abstract |
10:00 CET 08-Feb-23 |
Dr. Jurgens de Lange University of Pretoria South Africa |
A Pair of Lonely Electrons in a Crowded Room: Revisiting the Concept of an Electron Lone-Pair |
Abstract |
13:00 CET 08-Feb-23 |
Professor Gerhard Stock Albert Ludwigs University, Freiburg Germany |
Learning Biomolecular Collective Variables |
Abstract |
15:00 CET 08-Feb-23 |
Professor Jack Simons University of Utah United States |
The Wonderful World of Molecular Anions |
Abstract |
17:00 CET 06-Feb-23 |
Professor Daren Caruana University College London UK |
The Value of Creativity in Scientific Research |
Abstract |
10:00 CET 09-Feb-23 |
Q-Chem
|
Q-Chem workshop |
Abstract |
17:00 CET 09-Feb-2023 |
Tinker
|
Tinker workshop |
Abstract |
10:00 CET 10-Feb-2023 |