Staff information

Biography

Dr. Sotiris Xantheas is known in the chemical physics scientific community for his research in intermolecular interactions in aqueous ionic clusters and the use of 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 recently used the results of high-level electronic structure calculations to parametrize classical interaction potentials for water and ice.

Research Interests

• 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.

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

• American Chemical Society (ACS) member
• American Physical Society (APS) Fellow
• Institute for Electronic Structure and Laser, Foundation for Research and Technology, Crete, Greece, adjunct member
• Director, NATO Advanced Study Institute on "Recent Theoretical and Experimental Advances in Hydrogen Bonded Clusters," in 1997

Awards and Recognitions

• Fellow, American Association for the Advancement of Science
• Alexander von Humboldt Foundation Award, 2009
• "Friedrich Wilhelm Bessel" award from the Alexander von Humboldt Foundation in Bonn, Germany, 2003
• Director's Award for Outstanding Performance, Pacific Northwest National Laboratory
• Presented numerous invited talks at academic institutions, research centers and international meetings
• Fellow, American Physical Society
• Laboratory Fellow at Pacific Northwest National Laboratory

PNNL Publications

2009

• Xantheas SS, and GA Voth. 2009. "Aqueous Solutions and their Interfaces." Journal of Physical Chemistry B 113(13):3997-3999. 
• Xantheas SS. 2009. "COMPUTATIONAL CHEMISTRY Dances with hydrogen cations." Nature 457(7230):673-674. 
• Yoo S, MV Kirov, and SS Xantheas. 2009. "Low-energy networks of the T-cage (H2O)(24) cluster and their use in constructing periodic unit cells of the structure I (sl) hydrate lattice." Journal of the American Chemical Society 131(22):7564-7566. 
• Yoo S, XC Zeng, and SS Xantheas. 2009. "On the phase diagram of water with density functional theory potentials: the melting temperature of Ice I-h with the Perdew-Burke-Ernzerhof and Becke-Lee-Yang-Parr functionals." Journal of Chemical Physics 130(22):Art. No. 211102.  doi:10.1065/1.3153871
• Paesani F, SS Xantheas, and GA Voth. 2009. "Infrared Spectroscopy and Hydrogen-Bond Dynamics of Liquid Water from Centroid Molecular Dynamics with an Ab Initio-Based Force Field." Journal of Physical Chemistry B 113(39):13118-13130. 
• Wick CD, and SS Xantheas. 2009. "Computational Investigation of the First Solvation Shell Structure of Interfacial and Bulk Aqueous Chloride and Iodide Ions ." Journal of Physical Chemistry B 113(13):4141-4146.  doi:10.1021/jp806782r

2008

• Fanourgakis GS, and SS Xantheas. 2008. "Development of transferable interaction potentials for water: V. Extension of the flexible, polarizable, Thole-Type Model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water ." Journal of Chemical Physics 128(7):Art. No. 074506. 
• Kathmann SM, GK Schenter, and SS Xantheas. 2008. "On the Determination of Monomer Dissociation Energies of Small Water Clusters from Photoionization Experiments." Journal of Physical Chemistry A 112(9):1851-1853.  doi:10.1021/jp710624r
• Kirov MV, GS Fanourgakis, and SS Xantheas. 2008. "Identifying the Most Stable Networks in Polyhedral Water Clusters." Chemical Physics Letters 461(4-6):180-188.  doi:10.1016/j.cplett.2008.04.079
• Lipciuc ML, F Wang, X Yang, TN Kitsopoulos, GS Fanourgakis, and SS Xantheas. 2008. "Cluster-controlled Photofragmentation: The Case of the Xe-Pyrrole Cluster ." Chemphyschem 9(13):1838-1841.  doi:10.1002/cphc.200800288

2007

• Fanourgakis GS, V Tipparaju, J Nieplocha, and SS Xantheas. 2007. "An efficient parallelization scheme for molecular dynamics simulations with many-body, flexible, polarizable empirical potentials: Application to water." Theoretical Chemistry Accounts 117(1):73-84. 
• Blake TA, ED Glendening, RL Sams, SW Sharpe, and SS Xantheas. 2007. "High Resolution Infrared Spectroscopy in the 1200--1300 cm-1 Region and Accurate Theoretical Estimates for the Structure and Ring-Puckering Barrier of Perfluorocyclobutane." Journal of Physical Chemistry A 111(44):11328-11341.  doi:10.1021/jp072521f
• Pankewitz T, A Lagutschenkov, G Niedner-schatteburg, SS Xantheas, and YT Lee. 2007. " Infrared spectrum of NH4+(H2O): Evidence for mode specific fragmentation." Journal of Chemical Physics 126(7):Art. No. 074307. 
• Rubio-Lago L, D Zaouris, Y Sakellariou, D Sofikitis, TN Kitsopoulos, F Wang, X Yang, B Cronin, AL Devine, GA King, MG Nix, MN Ashfold, and SS Xantheas. 2007. "Photofragment slice imaging studies of pyrrole and the Xe...pyrrole cluster." Journal of Chemical Physics 127(6):064306 (12 pages).  doi:0021-9606/2007/127(6)/064306/12
• Slipchenko MN, BG Sartakov, AF Vilesov, and SS Xantheas. 2007. "Study of NH stretching vibrations in small ammonia clusters by infrared spectroscopy in He droplets and ab initio calculations." Journal of Physical Chemistry A 111(31):7460-7471.  doi:10.1021/jp071279+

2006

• Fanourgakis GS, and SS Xantheas. 2006. "The bend angle of water in ice Ih and liquid water: The significance of implementing the nonlinear monomer Dipole Moment Surface in classical interaction potentials." Journal of Chemical Physics 124(17):Art. no. 174504. 
• Fanourgakis GS, and SS Xantheas. 2006. "The flexible, polarizable, thole-type interaction potential for water (TTM2-F) Revisited." Journal of Physical Chemistry A 110(11):4100-4106.  doi:10.1021/jp056477k
• Fanourgakis GS, GK Schenter, and SS Xantheas. 2006. "A quantitative account of quantum effects in liquid water." Journal of Chemical Physics 125(14 ):Art. No. 141102. 
• Xantheas SS. 2006. "Anharmonic vibrational spectra of hydrogen bonded clusters: Comparison between higher energy derivative and mean-field grid based methods ." International Reviews in Physical Chemistry 25(4):719-733. 
• Xantheas SS. 2006. "Interaction potentials for water from accurate cluster calculations." In Intermolecular Forces and Clusters II, Structure and Bonding, vol. 116, ed. D Wales, pp. 119-148.  Springer-Verlag, Berlin, Germany. 
• Bulusu S, S Yoo, E Apra, SS Xantheas, and XC Zeng. 2006. "Lowest-energy structures of water clusters (H2O)(11) and (H2O)(13)." Journal of Physical Chemistry A 110(42):11781-11784. 
• Feller DF, DA Dixon, TH Dunning, Jr, M Dupuis, D McClemore, KA Peterson, SS Xantheas, DE Bernholdt, TL Windus, G Chalasinski, R Fosada, J Olguim, KD Dobbs, D Frurip, WJ Stevens, N Rondan, JM Chase, and JA Nichols. 2006. Computational Thermochemistry and Benchmarking of Reliable Methods. PNNL-15863, Pacific Northwest National Laboratory, Richland, WA. 
• Francisco JS, SM Kathmann, GK Schenter, LX Dang, SS Xantheas, BC Garrett, S Du, DA Dixon, R Bianco, S Wang, JT Hynes, A Morita, and KA Peterson. 2006. A Computational Approach to Understanding Aerosol Formation and Oxidant Chemistry in the Troposphere. PNNL-15772, Pacific Northwest National Laboratory, Richland, WA. 
• Ramazan KA, LM Wingen, Y Miller, GM Chaban, RB Gerber, SS Xantheas, and BJ Finlayson-Pitts. 2006. "New Experimental and Theoretical Approach to the Heterogeneous Hydrolysis of NO2: Key Role of Molecular Nitric Acid and Its Complexes." Journal of Physical Chemistry A 110(21):6886-6897.  doi:10.1021/jp056426n
• Xantheas SS, and TA Blake. 2006. "Structure, Vibrational Spectra and Ring Puckering Barrier of Cyclobutane." Journal of Physical Chemistry A 110:10487-10494.  doi:10.1021/jp062472r

2005

• Fanourgakis GS, E Apra, WA De Jong, and SS Xantheas. 2005. "High-level ab-initio calculations for the four low-lying families of minima of (H2O)20: II. Spectroscopic signatures of the dodecahedron, fused cubes, face-sharing pentagonal prisms, and edge-sharing pentagonal prisms hydrogen bonding networks ." Journal of Chemical Physics 122(13):134304. 
• Xantheas SS, W Roth, and I Fischer. 2005. "Competition between van der Waals and Hydrogen Bonding interactions: Structure of the trans-1-Naphthol/N2 cluster." Journal of Physical Chemistry A 109(42):9584-9589. 
• Garrett BC, DA Dixon, DM Camaioni, DM Chipman, MA Johnson, CD Jonah, GA Kimmel, JH Miller, T Rescigno, PJ Rossky, SS Xantheas, SD Colson, AH Laufer, D Ray, PF Barbara, DM Bartels, KH Bowen, KH Becker, SE Bradforth, I Carmichael, JV Coe, LR Corrales, JP Cowin, M Dupuis, KB Eisenthal, JA Franz, MS Gutowski, KD Jordon, BD Kay, JA La Verne, SV Lymar, TE Madey, CW Mccurdy, D Meisel, S Mukamel, AR Nilsson, TM Orlando, NG Petrik, SM Pimblott, JR Rustad, GK Schenter, SJ Singer, A Tokmakoff, LS Wang, C Wittig, and TS Zwier. 2005. "Role of Water in Electron-Initiated Processes and Radical Chemistry: Issues and Scientific Advances." Chemical Reviews 105(1):355-389.  doi:10.1021/cr030453x
• Hirata S, M Valiev, M Dupuis, SS Xantheas, SI Sugiki, and H Sekino. 2005. "Fast Electron Correlation Methods for Molecular Clusters in the Ground and Excited States." Molecular Physics 103(15-16):2255-2265. 
• Lagutschenkov A, GS Fanourgakis, G Niedner-Schateburg, and SS Xantheas. 2005. "The spectroscopic signature of the "all-surface" to "internally solvated" structural transition in water clusters in the n=17-21 size regime ." Journal of Chemical Physics 122(19):194310-1 - 194310-9.  doi:10.1063/1.1899583

2004

• Fanourgakis GS, E Apra, and SS Xantheas. 2004. "High-level ab initio calculations for the four low-lying families of minima of (H2O)(20): 1. Estimates of MP2/CBS binding energies and comparison with empirical potentials ." Journal of Chemical Physics 121(6):2655-2663. 
• Xantheas SS, and E Apra. 2004. "The Binding Energies of the D2d and S4 Water Octamer Isomers: High-level Electronic Structure and Empirical Potential Results." Journal of Chemical Physics 120(2):823-828. 
• Bowman JM, and SS Xantheas. 2004. "'Morphing' of ab initio-based interaction potentials to spectroscopic accuracy: Application to Cl-(H2O)." Pure and Applied Chemistry 76(1):29-35. 
• Burnham CJ, and SS Xantheas. 2004. "On the Importance of Zero-Point Effects in Molecular Level Classical Simulations of Water." Journal of Molecular Liquids 110(1-3):177-192. 

2003

• Chaban GM, SS Xantheas, and RB Gerber. 2003. "Anharmonic Vibrational Spectroscopy of the F-(H2O)n complexes, n=1, 2 ." Journal of Physical Chemistry A 107(24):4952-4956. 

2002

• Xantheas SS, CJ Burnham, and RJ Harrison. 2002. "Development of Transferable Interaction Models for Water: II. Accurate Energetics of the First Few Water Clusters from First Principles." Journal of Chemical Physics 116(4):1493-1499. 
• Burnham CJ, SS Xantheas, M Miller, BE Applegate, and R Miller. 2002. "The Formation of Cyclic Water Complexes by Sequential Ring Insertion: Experiment and Theory." Journal of Chemical Physics 117(3):1109-1122. 
• Burnham CJ, and SS Xantheas. 2002. "01/22/2002Development of Transferable Interaction Models for Water: III. Reparameterization of an All-Atom Polarizable Rigid Model (TTM2-R) from First Principles." Journal of Chemical Physics 116(4):1500-1510. 
• Burnham CJ, and SS Xantheas. 2002. "Development of Transferable Interaction Models for Water: I. Prominent Features of the Water Dimer Potential Energy Surface." Journal of Chemical Physics 116(4):1479-1492. 
• Dunning TH, JR, RJ Harrison, DF Feller, and SS Xantheas. 2002. "Promise and Challenge of High-performance Computing, with Examples from Molecular Modeling ." Philosophical Transactions. Mathematical, Physical & Engineering Sciences 360(1795):1079-1105. 
• Garrett BC, R Bianco, LX Dang, DA Dixon, M Dupuis, J Francisco, B Gertner, JT Hynes, SM Kathmann, TJ Lee, A Morita, KA Peterson, GK Schenter, JH Seinfeld, and SS Xantheas. 2002. A Computational Approach to Understanding Oxidant Chemistry and Aerosol Formation in the Troposphere. PNNL-14009, Pacific Northwest National Laboratory, Richland, WA. 
• Mccurdy PR, WP Hess, and SS Xantheas. 2002. "Nitric acid-water complexes: Theoretical calculations and comparison to experiment ." Journal of Physical Chemistry 106(33):7628-7635. 

2001

• Burnham CJ, and SS Xantheas. 2001. "Development of Transferable Interaction Models for Water: IV. A Flexible, All-atom Polarizable Potential (TTM2-F) based on Geometry Dependent Charges derived from an Ab Initio Monomer Dipole Moment Surface." Journal of Chemical Physics 116(12):5115-5124. 
• Tzeli D, A Mavridis, and SS Xantheas. 2001. "A Molecular Level Study of the Aqueous Microsolvation of Acetylene." Chemical Physics Letters 340:538-546. 

2000

• Xantheas SS. 2000. "Cooperativity and Hydrogen Bonding Network in Water Clusters." Chemical Physics 258(2-3):225-231. 
• Batista ER, SS Xantheas, and H Jonsson. 2000. "Electric Fields in Ice and Near Water Clusters." Journal of Chemical Physics 112(7):3285-3292. 
• Blake TA, SW Sharpe, and SS Xantheas. 2000. "Rotationally Resolved Spectroscopy of a Librational Fundamental Band of Hydrogen Fluoride Tetramer." Journal of Chemical Physics 113(2):707-718. 
• Tzeli D, A Mavridis, and SS Xantheas. 2000. "A First Principles Study of the Acetylene - Water Interaction." Journal of Chemical Physics 112(14):6178-6189. 

1999

• Ayotte P, SB Nielsen, GH Weddle, MA Johnson, and SS Xantheas. 1999. "Spectroscopic observation of ion-induced water dimer dissociation in the X-(H2O)2 (X=F, Cl, Br, I) clusters." Journal of Physical Chemistry A 103(50):10665-10669. 
• Batista ER, SS Xantheas, and H Jonsson. 1999. "Multipole Moments of Water Molecules in Clusters and Ice Ih from First Principles Calculations." Journal of Chemical Physics 111(13):6011-6015. 
• Burnham CJ, J Li, SS Xantheas, and M Leslie. 1999. "The Parametrization of a Thole-type All-Atom Polarizable Water Model from First Principles and its Application to the Study of Water Clusters (n=2-21) and the Phonon Spectrum on ice Ih." Journal of Chemical Physics 110(9):4566-4581. 
• Cabarcos OM, CJ Wienheimer, J Lisy, and SS Xantheas. 1999. "Microscopic Hydration of the Fluoride Anion." Journal of Chemical Physics 110(1):5-8. 
• Dorsett HE, RO Watts, and SS Xantheas. 1999. "Probing Temperature Effects on the Hydrogen Bonding Network of the CI-(H2O)(2) Cluster." Journal of Physical Chemistry A 103(18):3351-3355. 
• Fanourgakis GS, SC Farantos, CH Luder, M Velegrakis, and SS Xantheas. 1999. "Photofragmentation Spectra and Potential Energy Surfaces of Sr+Ar2." Physical Chemistry Chemical Physics. PCCP 1(6):977-981. 
• Weis P, P Kemper, MT Bowers, and SS Xantheas. 1999. "A New Determination of the Fluoride Ion-Water Bond Energy." Journal of the American Chemical Society 121(14):3531-3532. 

1998

• Mavridis A, A Kalemos, and SS Xantheas. 1998. "Theoretical Investigation of the Ground X3 Sigma(-) State of Nitrogen Bromide." Journal of Physical Chemistry A 102(51):10536-10539.