Sciences Naturelles et de l'Ingénieur
Global gyrokinetic electrostatic turbulence simulations usin... ›
Sciences Naturelles et de l'Ingénieur
Local and global gyrokinetic simulations of microturbulence ... ›
Sciences Naturelles et de l'Ingénieur
Numerical Simulation of the Cardiovascular System ›
Sciences Naturelles et de l'Ingénieur
Numerical simulation of the fast ion dynamics in thermonucle... ›
Sciences Naturelles et de l'Ingénieur
Atomic-Scale Investigation of the Defect Levels at Ge and II... ›
Sciences Naturelles et de l'Ingénieur
Application of classical, mixed quantum mechanical/molecular... ›
Sciences Naturelles et de l'Ingénieur
Physico-chemical processes at surfaces and in solution ›
Sciences Naturelles et de l'Ingénieur
Large-Eddy Simulations of High Reynolds Number Incompressibl... ›
Sciences Naturelles et de l'Ingénieur
Large Eddy Simulation of Particle Removal inside a Different... ›
Prof. Dr. Ursula Röthlisberger Full Professor
In 1997, Prof. Röthlisberger became Assistant Professor for Computer-Aided Inorganic Chemistry at the ETH Zurich and in July 2002, she moved to the EPFL as an Associate Professor of Computational Chemistry and Biochemistry. Since October 2004, she is Director of the Section of Chemistry and Chemical Engineering of the Faculty of Basic Sciences at the EPFL. Since 2009, she is Full Professor in computational chemistry.
Sciences Naturelles et de l'Ingénieur
Application of classical, mixed quantum mechanical/molecular mechanical
Full Professor
30 August 2011
This project is centered around the development and application of classical, mixed quantum mechanical/molecular mechanical (QM/MM) and first-principles molecular dynamics (MD) simulations based on density functional theory (DFT) and time-dependent density functional theory (TDDFT). In particular, the LCBC has developed, and continues to develop, a hybrid QM/MM extension of Car-Parinello simulations for the investigation of extended biological systems. This is done through a partitioning of the description of the system into a detailed quantum mechanical (QM) part and a less detailed molecular mechanical (MM) part. LCBC has developed a QM/MM extension to the well established Car-Parinello scheme by creating an interface between first-principles MD code CPMD (http://www.cpmd.org) and the classical force fields of GROMOS and AMBER.
