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Profile
| Academic position | Lecturer, Assistant Professor, Researcher |
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| Research fields | Theoretical Chemistry: Electron Structure, Dynamics, Simulation,Physical Chemistry of Molecules, Liquids and Interfaces, Biophysical Chemistry |
| Keywords | ab-initio electronic structure, aqueous clusters, empirical force field development, molecular interactions |
Current contact address
| Country | United States of America |
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| City | Richland |
| Institution | Pacific Northwest National Laboratory |
| Institute | Chemical Physics & Analysis |
Host during sponsorship
| Prof. Dr. Dr. Gereon Niedner-Schatteburg | Fachrichtung Physikalische und Theoretische Chemie, Rheinland-Pfälzische Technische Universität Kaiserslautern-Landau (RPTU), Kaiserslautern |
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| Prof. Dr. Alfred Laubereau | E11: Lehrstuhl für Experimentalphysik I: Ultraschnelle Phänomene und Quantenoptik, Technische Universität München, Garching |
| Prof. Dr. Martin Suhm | Institut für Physikalische Chemie, Georg-August-Universität Göttingen, Göttingen |
| Dr. Thomas Zeuch | Institut für Physikalische Chemie, Georg-August-Universität Göttingen, Göttingen |
| Start of initial sponsorship | 01/09/2003 |
Programme(s)
| 2003 | Friedrich Wilhelm Bessel Research Award Programme |
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Nominator's project description
| Dr. Xantheas was first to show how one can derive from approximate quantum chemical calculations almost exact values of e.g. binding energies within water clusters. He uses these data to parametrize a new type of flexible and polarizable interaction potential for water, which - for the first time ever - succeeded to model properties of both clusters of a few water molecules as well as of bulk water. This lead to a new determination of the average dipole moment per molecule of bulk water - changing the previously accepted value by 20%. Staying in Kaiserslautern Dr. Xantheas has started a new project on the hydration of metal peptide complexes. |
Publications (partial selection)
| 2007 | Sotiris Xantheas, Tobias Pankewitz, Anita Lagutschenkov, Gereon Niedner-Schatteburg, Yuan-Tseh Lee: Infrared spectrum of NH+4 (H2O): Evidence for mode specific fragmentation. In: The Journal of Chemical Physics, 2007, |
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| 2005 | Sotiris Xantheas, Anita Lagutschenkov, George S.Fanourgakis, Gereon Niedner-Schatteburg: The spectroscopic signature of the ´all-surface´ to ´internally solvated´ structural transition in water clusters in the n=17-21 size regime. In: The journal of Chemical Physics , 2005, |