Arrangementer - Side 14
Hybrid particle field molecular dynamics simulations of bio-molecular systems
Sarah Reimann
Magnetic fields in Kohn-Sham theory
In the talk a short introduction to magnetic-field density functional theory (BDFT) is given. The magnetisability is decomposed into its Kohn-Sham components and the performance of various approximate functionals is evaluated. Moreover, the field dependence of the correlation term is assessed
Jon Austad
Applied MP2 in strong magnetic fields
MP2 theory in the london formalism has been used to probe the behavior of noble gas clusters in strong magnetic fields, and also to investigate the properties of exact DFT in the presence of magnetic fields.
If psi solves H psi = E psi, do we have psi not equal to zero almost everywhere?
Computational study of a dinuclear Fe(I) catalyst for alkyne cyclotrimerization
DFT study of dinuclear iron complexes (FeI and FeII): a geometry and spin state modeling.
Title: Quantum Solutions for a Sustainable Energy Future
The Almløf-Gropen Lecturer of 2015 is Prof. Arieh Warshel, University of Southern California Los Angeles, CA, USA.
Title: Adventures in Free Radical Chemistry: A Computational Approach.
The title of the 2013 Almlöf–Gropen lecture is "From Donor–Acceptor Complexes to Gallium Nitride Nanorods".
Symposium Speaker is Odile Eisenstein, Directeur de Recherche, Institut Charles Gerhardt, CNRS, Université Montpellier 2, France and Professor II, CTCC, University of Oslo.
Professor Harry B. Gray, California Institute of Technology, USA.
The title of the 2011 Almlöf–Gropen lecture is "Relativity and Chemistry; some recent results".