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Invited Conference Talks Invited Speaker Various  
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06/2008 “Electron transfer simulation in biology: does it necessitate the use of polarizable force fields?”, CPMD conference, Invited talk, Trieste, Italy. 02/2010 “Density functional based molecular dynamics simulation of redox reactions in aqueous solution”, Invited Tutorial lecture, CECAM workshop, Zurich, Switzerland. 02/2010 “Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions”, Invited Talk, CECAM workshop, Zurich, Switzerland. 07/2010 “Proton transfer drives protein radical formation in HP catalase but not in PV catalase” Invited Talk, Robinson College, Cambridge University, UK. 10/2010 “Density functional based molecular dynamics simulation of redox and electron transfer reactions in aqueous solution and proteins”, Invited Seminar Talk, University of Gothenburg, Sweden. 05/2011 “Towards a computational design of an oxygen tolerant H2 converting enzyme”, Invited Talk, workshop on “Navigating chemical compound space for materials and bio-design”, Institute of Pure and Applied Mathematics (IPAM), Los Angeles, USA. 07/2011 “Redox properties of aqueous transition metal ions probed by photoemission spectroscopy and density functional calculations”, Invited Talk, CECAM workshop, Lausanne, Switzerland. 07/2011 “Electron transfer in cytochromes, oxidase and a bacterial “wire”-protein: Insights from molecular computations”, Invited Talk, ESF Research Conference “Charge Transfer in Bio-Systems”, Obergurgl, Austria. 08/2011 “Computational Bioenergetics: From pure electron transfer in mono- and multi-heme proteins to chemistry in catalases”, Invited Talk, 8th European Biophysical Society Congress, Budapest, Hungary. 09/2011 “What density functional based molecular dynamics simulation can tell us about condensed phase electron transfer reactions”, Invited Talk, Electrochem 2011 meeting, Bath, UK. 09/2011 “Charge constrained density functional theory: implementation, successes and failures”, CPMD conference, Invited Talk, Barcelona, Spain. 10/2011 “A novel multi-scale simulation approach to gas diffusion dynamics in proteins: Applications to H2, O2 and CO transport in NiFe-hydrogenase”, Invited Seminar Talk, University of Milan-Bicocca, Italy. 11/2011 “Prediction of electron mobilities in organic semiconducting materials using DFT based calculations”, Invited Talk, 4th International Symposium on atomically controlled fabrication technology, Osaka, Japan. 05/2012 “Atomistic simulation of electron transport: from oxides to fullerenes and proteins”, Invited Seminar Talk, University of Zurich, Switzerland. 06/2012 “Quantum mechanical approaches and density functional theory”, Invited Tutorial Talk, jointly organised by British Petrol (BP) and the Thomas-Young-Centre (TYC), London, UK. 06/2012 “Electron transfer calculations for crystalline solids enabled by high performance computing”, Invited Talk, NOTUR 2012 conference, Tromso, Norway. 11/2012 “Protein dynamics and electron transport in the bacterial deca-heme protein MtrF“, CECAM workshop “Functional Dynamics of Biomolecules”, Lugano, Switzerland.
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Member Member American Chemical Society 01-APR-2013
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Guest Editor Editorial Role RSC 01-JAN-2013
Description
Guest Editor of a collection of papers presented at the 2nd TYC workshop, published in a themed issue, Baletto et al. Phys. Chem. Chem. Phys. 15, 4475 (2013).
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Reviewer for DFG Peer Review Role DFG (German Research Orgarnisation) 01-DEC-2012
Description
Deutsche Forschungsgemeinschaft (DFG)
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Protein dynamics and electron transport in the bacterial deca-heme protein MtrF Invited Speaker CECAM 01-NOV-2012
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01-NOV-2012
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HIgh Performance Computing Usage of Major Scientific Facility Hartree Centre 01-OCT-2012
Description
Hartree-Centre (Daresbury, UK) award of 10 Mio core hours computer time
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PhD examination External Examiner Role SISSA 01-OCT-2012
Description
PhD student: C. Ma (SISSA, Trieste, Italy)
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Reviewer for CSCS Peer Review Role CSCS 01-JUL-2012
Description
Swiss Supercomputing Centre (CSCS)
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Tutorial Lecture Other Knowledge Transfer beyond Academia BP 01-JUN-2012
Description
Tutorial Lecture “Quantum mechanical approaches and density functional theory”, presented to the modelling group of British Petrol (BP), tutorial jointly organised by TYC and BP.
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Electron transfer calculations for crystalline solids enabled by high performance computing Invited Speaker NOTUR 01-JUN-2012
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01-JUN-2012
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