Computational methods have become an indispensable toolkit nowadays in all scientific fields. LSP utilizes state-of-the art computational modeling to investigate the structure and reactivity of molecular and heterogenous catalysts. Applications include: DFT modeling of Ziegler-Natta and molecular catalysts, DFT investigations of catalyst activators (including Methylaluminoxane), predictive QSAR modeling for catalyst optimizations, and Molecular Dynamics (see Main Lines of Research for more details).
The High-Performance Computing infrastructure, available at LSP (jointly owned and operated with HTExplore), includes:
The QM Software available at LSP are:
Gaussian09, Gaussian16, TURBOMOLE 6.6, Crystal09, VASP 5.4.4, NWChem 6.6, ORCA 4.0.1 , CP2K 5.1
Introduction
LSP is a global competence center for fundamental and applied studies on olefin polymerization chemistry and catalysis.
Members
We hope you Enjoy discovering all the people that belong to the LSP Project. Visit us to discover more about our team.
Research
LSP specializes in fundamental and applied studies of catalytic olefin polymerizations, aiming to better understand and improve…
Infrastructure
LSP is one of the very few academic groups operating a comprehensive HTE workflow for organometallic catalysis.
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