Professor Ursula Röthlisberger, École Polythecnique Fédérale de Lausanne, Switzerland, awarded with the EuChemS Lecture Award 2015 will give her lecture during the 11EUCO-TCC – 11th European Conference on Theoretical and Computational Chemistry, Barcelona Spain.
Prof. Röthlisberger is a world-wide recognized expert in the field of first-principles based computer simulations. She has developed a mixed quantum mechanical/molecular mechanical (QM/MM) extension of the Car-Parrinello method that enables the in situ simulation of processes in complex and realistic environments. In these hybrid simulations, the electronically active part of the system is treated with a quantum mechanical electronic structure method whereas the effect of the rest of the system is described at the level of a classical (bio)molecular force field. Among other studies, she has applied these hybrid Car-Parrinello simulations to explore the molecular mechanisms of enzymatic reactions and used this information to design synthetic biomimetic compounds that are able to mimic the chemistry of the natural systems. Her QM/MM interface of the Car-Parrinello code CPMD is used by numerous
research groups all over the world. She has also pioneered the generalization of QM/MM simulations from the electronic ground state to electronically excited states thus enabling realistic simulations of photoinduced processes. End of 2004, she has proposed an innovative solution to one of the longstanding problems in density functional theory (DFT), the description of van der Waals interactions that are crucial determinants of the stability of biological macromolecules. Up to today, her articles about this method for dispersion-corrected DFT based on atom-centered correction potentials only have received close to a 1000 citations. Prof. Ursula Röthlisberger has published more than 260 papers, which are cited more than 8000 times. Her H-index is 47. She has received some of the highest distinctions in quantum chemistry including theDirac Medal for ‘the outstanding computational chemist in the world under the age of 40’ from the World Association of Theoretically Oriented Chemists WATOC (2004) and Membership of the International Academy of Quantum Molecular Science (2015). She is the associate editor for Journal of Chemical Theory and Computation (ACS), one of the leading journals in the field. Prof. Röthlisberger has given more than 100 of invited talks. She is active in promoting scientific collaboration in the European level. She organized 4 workshops of CECAM (Centre Européen de Calcul Atomique et Moléculaire) and a number of European conferences.