Xantheas, Sotiris - Pacific Northwest National Laboratory -

个人简介

Dr. Sotiris Xantheas is known in the chemical physics scientific community for his research in intermolecular interactions in the gas and the condensed phase and the use of classical potentials and ab-initio electronic structure calculations to elucidate their structural and spectral features. His research has ranged from the computation of potential energy surfaces for various chemical reactions using correlated wavefunctions to the elucidation of reaction paths governing carbene ring opening processes and the location and characterization of intersections of potential energy surfaces of the same symmetry in polyatomic systems. He has pioneered using the results of high-level electronic structure calculations to parametrize ab-initio based interaction potentials for water and used those potentials to simulate the macroscopic properties of liquid water and ice. Education and Credentials Postdoctoral fellow, Pacific Northwest National Laboratory, USA Ph.D., Chemistry, Iowa State University, Ames, Iowa, USA Diploma, Chemical Engineering, National Polytechnic University of Athens, Greece Affiliations and Professional Service Gauss Professor, University of Göttingen, Göttingen, Germany (2021) Specially Appointed Professor, World Research Hub Initiative, Tokyo Institute of Technology, Tokyo, Japan (2019 - present) Affiliate Professor, UW-PNNL Distinguished Faculty Fellow, Department of Chemistry, University of Washington, Seattle, WA, USA (September 2016 - present) Adjunct Professor, Department of Mathematics and Statistics, Washington State University, Pullman, WA, USA (December 2014 - present) Visiting Professor, Department of Physics, Technical University of Munich, Garching, Germany (2009) Visiting Professor, Department of Chemistry, University of Kaiserslautern, Kaiserslautern, Germany (2003 - 2004) Affiliated Scientist, Institute of Electronic Structure and Laser, Foundation for Research and Technology-Hellas, Heraklion, Crete, Greece (1996 - present) Chair / Initiative Lead, Open Call Laboratory Directed Research & Development (LDRD) program, Pacific Northwest National Laboratory (2016 - present) Member, Linus Pauling Distinguished Postdoctoral Fellowship Selection Committee, Pacific Northwest National Laboratory (2012 - present) Editorial Board: International Journal of Molecular Sciences (IJMS), Section: Physical Chemistry and Chemical Physics (2018 - present) Advisory Editorial Board Member, Chemical Physics Letters (January 2013 - December 2015); Renewed (January 2016 - December 2018) Editorial Advisory Board, The Journal of Chemical Physics (January 2015 - December 2017) Editorial Advisory Board (EAB) Member, The Journal of Physical Chemistry (January 2012 - December 2014) Assessor, Australian Research Council Elected member, Executive committee, American Chemical Society (ACS), Division of Physical Chemistry (2009-2012) Director, NATO Advanced Study Institute on "Recent Theoretical and Experimental Advances in Hydrogen Bonded Clusters," in 1997

研究领域

Structures, vibrational spectra, electric properties and energetics of aqueous clusters Quantitative description of many-body non-additive effects in clusters and condensed phase environments Development of interaction potentials based on first principles to study water, ice and aqueous solvation of ions Use of machine learning approaches to develop descriptors of chemical processes

近期论文

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Cao W., S.S. Xantheas, and X. Wang. 2021. "Cryogenic Vibrationally Resolved Photoelectron Spectroscopy of OH-(H2O): Confirmation of Multidimensional Franck-Condon Simulation Results for the Transition State of the OH + H2O Reaction." Journal of Physical Chemistry A 125, no. 10:2154-2162. PNNL-SA-159465. doi:10.1021/acs.jpca.1c00848 Heindel J., and S.S. Xantheas. 2021. "The many-body expansion for aqueous systems revisited: II. Alkali metal and halide ion - water interactions." Journal of Chemical Theory and Computation 17, no. 4:2200-2216. PNNL-SA-158867. doi:10.1021/acs.jctc.0c01309 Heindel J., K.M. Herman, E. Apra, and S.S. Xantheas. 2021. "Guest-Host Interactions in Clathrate Hydrates: Benchmark MP2 and CCSD(T)/CBS Binding Energies of CH4, CO2 and H2S in (H2O)20 Cages." The Journal of Physical Chemistry Letters 12, no. 31:7574 - 7582. PNNL-SA-163175. doi:10.1021/acs.jpclett.1c01884 Herman K.M., J. Heindel, and S.S. Xantheas. 2021. "The many-body expansion for aqueous systems revisited: III. Hofmeister ion - water interactions." Physical Chemistry Chemical Physics. PCCP 23, no. 19:11196-11210. PNNL-SA-159518. doi:10.1039/d1cp00409c Bilbrey J.A., J. Heindel, M. Schram, P. Bandyopadhyay, S.S. Xantheas, and S. Choudhury. 2020. "A Look Inside the Black Box: Using graph-theoretical descriptors to interpret a Continuous-Filter Convolutional Neural Network (CF-CNN) trained on the global and local minimum energy structures of neutral water clusters." Journal of Chemical Physics 153, no. 2:024302. PNNL-SA-152462. doi:10.1063/5.0009933 Heindel J., and S.S. Xantheas. 2020. "The many-body expansion for aqueous systems revisited: 1. Water-water interactions." Journal of Chemical Theory and Computation 16, no. 11:6843-6855. PNNL-SA-145771. doi:10.1021/acs.jctc.9b00749 Jestila J.S., J. Denton, E. Perez, T. Khuu, E. Apra, S.S. Xantheas, and M.A. Johnson, et al. 2020. "Characterization of the Alkali Metal Oxalates (MC2O4-) and their formation by CO2 reduction via the Alkali Metal Carbonites (MCO2-)." Physical Chemistry Chemical Physics. PCCP 22, no. 14:7460-7473. PNNL-SA-156525. doi:10.1039/D0CP00547A Jestila J.S., J. Denton, E. Perez, T. Khuu, E. Apra, S.S. Xantheas, and M.A. Johnson, et al. 2020. "Characterization of the Alkali Metal Oxalates (MC2O4-) and their formation by CO2 reduction via the Alkali Metal Carbonites (MCO2-)." In Physical Chemistry Chemical Physics, 22, 7460-7473. PNNL-SA-150907. doi:10.1039/D0CP00547A Yang N., S.C. Edington, T. Choi, E.V. Henderson, J. Heindel, S.S. Xantheas, and K.D. Jordan, et al. 2020. "Mapping the Temperature-dependent and network site-specific onset of spectral diffusion at the surface of a water cluster cage." Proceedings of the National Academy of Sciences of the United States of America 117, no. 42:26047-26052. PNNL-SA-155919. doi:10.1073/pnas.2017150117 Yang N., T. Khuu, S. Mitra, C.H. Duong, M.A. Johnson, R.J. DiRisio, and A.B. McCoy, et al. 2020. "Isolating the contributions of specific network sites to the diffuse vibrational spectrum of interfacial water with isotopomer-selective spectroscopy of cold clusters." Journal of Physical Chemistry A 124, no. 50:10393-10406. PNNL-SA-155917. doi:10.1021/acs.jpca.0c07795 Yang N., T. Khuu, S. Mitra, C.H. Duong, M.A. Johnson, R.J. Dirisio, and A.B. McCoy, et al. 2020. "Isolating the Contributions of Specific Network Sites to the Diffuse Vibrational Spectrum of Interfacial Water with Isotopomer-Selective Spectroscopy of Cold Clusters." Journal of Physical Chemistry A 124, no. 50:10393-10406. PNNL-SA-159012. doi:10.1021/acs.jpca.0c07795 Ahmed M., K.R. Asmis, I. Avdonin, M.K. Beyer, E. Bieske, S. Bougueroua, and C. Chou, et al. 2019. "Controlling internal degrees: general discussion." Faraday Discussions 217, no. 1:138-171. PNNL-SA-145309. doi:10.1039/C9FD90032B Ahmed M., S. Daly, C. Dessent, O. Dopfer, V. Gabelica, M. Gaigeot, and M. Gatchell, et al. 2019. "Going large(r): General Discussion." Faraday Discussions 217, no. 1:476-513. PNNL-SA-145313. doi:10.1039/C9FD90034A Apra E., J. Warneke, S.S. Xantheas, and X. Wang. 2019. "A benchmark photoelectron spectroscopic and theoretical study of the electronic stability of [B12H12]2-." Journal of Chemical Physics 105, no. 16:164306. PNNL-SA-140650. doi:10.1063/1.5089510 Boyer M.A., O. Marsalek, J. Heindel, T.E. Markland, A.B. McCoy, and S.S. Xantheas. 2019. "Beyond Badger’s Rule: The Origins and Generality of the Structure-Spectra Relationship of Aqueous Hydrogen Bonds." Journal of Physical Chemistry Letters 10, no. 5:918-924. PNNL-SA-140357. doi:10.1021/acs.jpclett.8b03790 Ishiuchi S., H. Wako, S.S. Xantheas, and M. Fujii. 2019. "Probing the selectivity of Li+ and Na+ cations on noradrenaline at the molecular level." Faraday Discussions 217, no. 1:396-413. PNNL-SA-133714. doi:10.1039/C8FD00186C Mayer M., V. Van Lessen, M. Rohdenburg, G. Hou, Z. Yang, R.M. Exner, and E. Apra, et al. 2019. "Rational design of an argon-binding superelectrophilic anion." Proceedings of the National Academy of Sciences of the United States of America 116, no. 17:8167-8172. PNNL-SA-140803. doi:10.1073/pnas.1820812116 Rakshit A., P. Bandyopadhyay, J. Heindel, and S.S. Xantheas. 2019. "Atlas of putative minima and low-lying energy networks of water clusters n = 3 - 25." Journal of Chemical Physics 151, no. 21:214307. PNNL-SA-147404. doi:10.1063/1.5128378 Simons J., M. Johnson, K.R. Asmis, A.B. McCoy, S. Daly, R. Wester, and A. Rijs, et al. 2019. "Pushing resolution in frequency and time: general discussion." Faraday Discussions 217, no. 1:290-321. PNNL-SA-145314. doi:10.1039/C9FD90033K Warneke J., S.Z. Konieczka, G. Hou, E. Apra, C. Kerpen, F. Keppner, and T.C. Schaefer, et al. 2019. "Properties of perhalogenated {closo-B10} and {closo-B11} multiply charged anions and a critical comparison with {closo-B12} in the gas and the condensed phase." Physical Chemistry Chemical Physics. PCCP 21, no. 11:5903-5915. PNNL-SA-135487. doi:10.1039/C8CP05313H