Roethlisberger, Ursula - École polytechnique fédérale de Lausanne EPFL - Institute of Chemical Sciences and Engineering

个人简介

I was born in Solothurn (Switzerland). In 1988 I made my diploma in Physical Chemistry in the group of Prof. Ernst Schumacher at the University of Berne (Switzerland). My Ph.D. thesis was done in collaboration with Dr. Wanda Andreoni at the IBM Zurich Research Laboratory in Rüschlikon. After finishing my Ph.D in 1991, I spend some time as a postdoctoral research assistant at the IBM Research Lab in Zurich. From 1992-1995, I was a postdoctoral research assistant in the group of Prof. Michael L. Klein at the University of Pennsylvania in Philadelphia (USA). In 1994, I was awarded an advanced researcher fellowship (Profil 2) from the Swiss National Science Foundation. Before starting my Profile 2-fellowship I spend another year as postdoctoral research assistant in the group of Prof. Michele Parrinello at the Max-Planck Institute for Solid State Physics in Stuttgart, Germany. In 1996, I moved as Profile 2-fellow to the ETH in Zurich, hosted by the group of Prof. Wilfred F. van Gunsteren. In 1997, I became Assistant Professor for Computer-Aided Inorganic Chemistry at the ETH Zurich and in July 2002, I moved to the EPFL as an Associate Professor of Computational Chemistry and Biochemistry. Since October 2004, I am also Director of the Section of Chemistry and Chemical Engineering of the Faculty of Basic Sciences at the EPFL.

近期论文

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A Quantum Dynamics Study of the Ultrafast Relaxation in a Prototypical Cu(I)-Phenanthroline. G. Capano, M. Chergui, U. Rothlisberger, I. Tavernelli and T. J. Penfold. in Journal Of Physical Chemistry A, vol. 118, num. 42, p. 9861-9869, 2014. X-ray Spectroscopic Study of Solvent Effects on the Ferrous and Ferric Hexacyanide Anions. T. J. Penfold, M. Reinhard, M. H. Rittmann-Frank, I. Tavernelli, U. Rothlisberger, C. J. Milne, P. Glatzel and M. Chergui. in The Journal of Physical Chemistry A, vol. 118, num. 40, p. 9411-9418, 2014. Computational insights into function and inhibition of fatty acid amide hydrolase. G. Palermo, U. Rothlisberger, A. Cavalli and M. De Vivo. in European Journal of Medicinal Chemistry, 2014. Anandamide Hydrolysis in FAAH Reveals a Dual Strategy for Efficient Enzyme-Assisted Amide Bond Cleavage via Nitrogen Inversion. G. Palermo, P. Campomanes, A. Cavalli, U. Rothlisberger and M. De Vivo. in The Journal of Physical Chemistry B, p. 141003153635009, 2014. Lessons from Nature: Computational Design of Biomimetic Compounds and Processes. E. Bozkurt, N. Ashari, N. Browning, E. Brunk, P. Campomanes, M. A. S. Perez and U. Rothlisberger. in Chimia, vol. 68, num. 9, p. 642-647, 2014. A Mechanochemical Switch to Control Radical Intermediates. E. Brunk, W. F. Kellett, N. G. J. Richards and U. Rothlisberger. in Biochemistry, vol. 53, num. 23, p. 3830-3838, 2014. Photophysics and Photochemistry of a DNA–Protein Cross-Linking Model: A Synergistic Approach Combining Experiments and Theory. M. Micciarelli, M. Valadan, B. Della Ventura, G. Di Fabio, L. De Napoli, S. Bonella, U. Röthlisberger, I. Tavernelli, C. Altucci and R. Velotta. in The Journal of Physical Chemistry B, vol. 118, num. 19, p. 4983-4992, 2014. A Vibronic Coupling Hamiltonian to Describe the Ultrafast Excited State Dynamics of a Cu(I)-Phenanthroline Complex. G. Capano, T. J. Penfold, U. Roethlisberger and I. Tavernelli. in Chimia, vol. 68, num. 4, p. 227-230, 2014. Derivation of spin-orbit couplings in collinear linear-response TDDFT: A rigorous formulation. F. F. De Carvalho, B. F. E. Curchod, T. J. Penfold and I. Tavernelli. in Journal Of Chemical Physics, vol. 140, num. 14, 2014. Ligand substitutions between ruthenium-cymene compounds can control protein versus DNA targeting and anticancer activity. Z. Adhireksan, G. E. Davey, P. Campomanes, M. Groessl, C. M. Clavel, H. Yu, A. A. Nazarov, C. H. F. Yeo, W. H. Ang, P. Droege, U. Rothlisberger, P. J. Dyson and C. A. Davey. in Nature Communications, vol. 5, 2014. Study of the Redox Properties of Singlet and Triplet Tris(2,2 '-bipyridine)ruthenium(II) ([Ru(bpy)(3)](2+)) in Aqueous Solution by Full Quantum and Mixed Quantum/Classical Molecular Dynamics Simulations. P. Diamantis, J. F. Gonthier, I. Tavernelli and U. Rothlisberger. in Journal Of Physical Chemistry B, vol. 118, num. 14, p. 3950-3959, 2014. Origin of the Spectral Shifts among the Early Intermediates of the Rhodopsin Photocycle. P. Campomanes, M. Neri, B. A. C. Horta, U. F. Roehrig, S. Vanni, I. Tavernelli and U. Rothlisberger. in Journal Of The American Chemical Society, vol. 136, num. 10, p. 3842-3851, 2014. Structure-property relationships based on Hammett constants in cyclometalated iridium(III) complexes: their application to the design of a fluorine-free FIrPic-like emitter. J. Frey, B. F. E. Curchod, R. Scopelliti, I. Tavernelli, U. Rothlisberger, M. K. Nazeeruddin and E. Baranoff. in Dalton Transactions, vol. 43, num. 15, p. 5667-5679, 2014. Time-dependent density functional theory molecular dynamics simulation of doubly charged uracil in gas phase. P. Lopez-Tarifa, D. Penhoat, M.-A. Herve, R. Vuilleumier, M.-P. Gaigeot, U. Rothlisberger, I. Tavernelli, A. Le Padellec, J.-P. Champeaux, M. Alcami, P. Moretto-Capelle, F. Martin and M.-F. Politis. in Central European Journal Of Physics, vol. 12, num. 2, p. 97-102, 2014. Assigning the EPR Fine Structure Parameters of the Mn(II) Centers in Bacillus subtilis Oxalate Decarboxylase by Site-Directed Mutagenesis and DFT/MM Calculations. P. Campomanes, W. R. Kellett, L. M. Easthon, A. Ozarowski, K. N. Allen, A. Angerhofer, U. Rothlisberger and N. G. J. Richards. in Journal Of The American Chemical Society, vol. 136, num. 6, p. 2313-2323, 2014. Dye-sensitized solar cells with 13% efficiency achieved through the molecular engineering of porphyrin sensitizers. S. Mathew, A. Yella, P. Gao, R. Humphry-Baker, B. F. E. Curchod, N. Ashari-Astani, I. Tavernelli, U. Rothlisberger, M. K. Nazeeruddin and M. Grätzel. in Nature Chemistry, vol. 6, p. 242-247, 2014. Generalized QM/MM Force Matching Approach Applied to the 11-cis Protonated Schiff Base Chromophore of Rhodopsin. M. Doemer, P. Maurer, P. Campomanes, I. Tavernelli and U. Rothlisberger. in Journal of Chemical Theory and Computation, vol. 10, num. 1, p. 412-422, 2014. Probing the electronic and geometric structure of ferric and ferrous myoglobins in physiological solutions by Fe K-edge absorption spectroscopy. F. A. Lima, T. J. Penfold, V. D. Veen, M. Renske, M. Reinhard, R. Abela, I. Tavernelli, U. Rothlisberger, M. Benfatto, C. J. Milne and M. Chergui. in Physical Chemistry Chemical Physics, vol. 16, num. 4, p. 1617, 2014. Prion versus Doppel Protein Misfolding: New Insights from Replica-Exchange Molecular Dynamics Simulations. P. Baillod, J. Garrec, I. Tavernelli and U. Rothlisberger. accepted in Biochemistry, vol. 52, num. 47, p. 8518-8526, 2013. In situ parameterisation of SCC-DFTB repulsive potentials by iterative Boltzmann inversion. M. Doemer, E. Liberatore, J. M. Knaup, I. Tavernelli and U. Rothlisberger. in Molecular Physics, vol. 111, num. 22-23, p. 3595-3607, 2013.