- Welcome to the Theoretical Chemistry group
The main goal of the THEOR CHEM group is to achieve the ability to predict the outcome of chemical reactions involving hydrogen from first principles. This goal is important in almost all fields of chemistry and in many fields of physics. Read more about our research in the research section.
Introduction
News & agenda
- group meetings
April 5, Van Marum Talk by Professor Daniel J. Auerbach (Max Planck Institut für biophysikalische Chemie, Göttingen)
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- Funding allocated for PRACE project "Towards chemical accuracy for methane reacting on metal surfaces".
The PRACE organization, which provides access to the top level computers of the European high performance computing facilities, has recently allocated a large grant of computing time to a group of researchers consisting of theoretical chemists of Leiden University, Francesco Nattino and Geert-Jan Kroes and the University of Massachusetts at Amherst, Bret Jackson. The grant (25 million core hours) will be used in calculations on the Mare Nostrum supercomputer at Barcelona.
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- Funding allocated for PRACE project "The CASINO code used to help design industrial catalysts: the first Quantum Monte Carlo (QMC) benchmark for adsorbed reactions with reliable experimental data".
The PRACE organization, which provides access to the top level computers of the European high performance computing facilities, has recently allocated a large grant of computing time to a group of theoretical chemists lead by Philip Hoggan (Université Blaise Pascal, Clermont-Ferrand) and further consisting of Daniel Claves (also of Clermont-Ferrand) and researchers Lancaster University (Neil Drummond) and Leiden University (Phillip Thomas and Geert-Jan Kroes). The grant (2 million core hours) will be used in calculations on the Mare Nostrum supercomputer at Barcelona.
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- Semi-empirical density function developed for H2 + Cu(111) is transferable to H2 + Cu(100).
Together with researchers from the CNR-IPCF of Pisa (Luca Sementa), the Universidad Nacional de Rosario (Fabio Busnengo), SINTEF (Roar Olsen), and the Westfälische Wilhelms-Universität (Marco Rutkowski,Carsten Thewes, Fabian Kleimeier and Helmut Zacharias), our group has recently presented evidence that density functionals derived semi-empirically for a molecule (H2) reacting on one low index face of a particular metal (Cu(111)) are also capable of describing the reaction of that molecule on another low index face of that metal (Cu(100)) with chemical accuracy (errors less than 1 kcal mol).
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