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D-Index & Metrics

Chemistry

D-Index
72
Citations
17357
World Ranking
5297
National Ranking
1654

Research.com Recognitions

  • 2009 - Fellow of the American Association for the Advancement of Science (AAAS)
  • 2005 - Fellow of American Physical Society (APS) Citation For fundamental contributions to the understanding of molecular interactions in aqueous systems

Overview

Sotiris S. Xantheas is affiliated with the Pacific Northwest National Laboratory in the United States. Their research primarily spans the fields of Physics and Astronomy and Chemistry, with significant contributions in subfields such as Atomic and Molecular Physics and Optics, Materials Chemistry, Molecular Biology, Inorganic Chemistry, and Physical and Theoretical Chemistry.

Their scientific work covers a diverse range of topics, including:

  • Advanced Chemical Physics Studies
  • Spectroscopy and Quantum Chemical Studies
  • Machine Learning in Materials Science
  • Quantum, superfluid, helium dynamics
  • Inorganic Fluorides and Related Compounds
  • Nicotinic Acetylcholine Receptors Study
  • Computational Drug Discovery Methods

Xantheas has contributed to multiple peer-reviewed papers published in well-known scientific journals. Some recent publications include:

  • Towards complete assignment of the infrared spectrum of the protonated water cluster H+(H2O)21, 2021, Nature Communications
  • The Many-Body Expansion for Aqueous Systems Revisited: I. Water-Water Interactions, 2020, Journal of Chemical Theory and Computation
  • The Many-Body Expansion for Aqueous Systems Revisited: II. Alkali Metal and Halide Ion-Water Interactions, 2021, Journal of Chemical Theory and Computation
  • A Perspective on Sustainable Computational Chemistry Software Development and Integration, 2023, Journal of Chemical Theory and Computation
  • The many-body expansion for aqueous systems revisited: III. Hofmeister ion-water interactions, 2021, Physical Chemistry Chemical Physics

Frequent publication venues for Xantheas include:

  • The Journal of Chemical Physics
  • Journal of Chemical Theory and Computation
  • arXiv (Cornell University)
  • The Journal of Physical Chemistry Letters
  • The Journal of Physical Chemistry A

The scientist collaborates regularly with a group of frequent co-authors. The most common collaborators are:

  • Joseph P. Heindel
  • Garrett D. Santis
  • Kristina M. Herman
  • Demeter Tzeli
  • Sutanay Choudhury

Over the course of their career, Xantheas has received recognition through awards such as:

  • Fellow of the American Association for the Advancement of Science (AAAS), 2009
  • Fellow of American Physical Society (APS), 2005, for contributions to understanding molecular interactions in aqueous systems

Best Publications

  • Ab initio studies of cyclic water clusters (H2O)n, n=1–6. I. Optimal structures and vibrational spectra

    Sotiris S. Xantheas;Thom H. Dunning

  • Ab initio studies of cyclic water clusters (H2O)n, n=1–6. II. Analysis of many‐body interactions

    Sotiris S. Xantheas

  • On the importance of the fragment relaxation energy terms in the estimation of the basis set superposition error correction to the intermolecular interaction energy

    Sotiris S. Xantheas

  • Role of water in electron-initiated processes and radical chemistry: issues and scientific advances.

    Bruce C Garrett;David A Dixon;Donald M Camaioni;Daniel M Chipman

  • Cooperativity and Hydrogen Bonding Network in Water Clusters

    Sotiris S Xantheas

  • Development of transferable interaction models for water. II. Accurate energetics of the first few water clusters from first principles

    Sotiris S. Xantheas;Christian J. Burnham;Robert J. Harrison

  • AB INITIO STUDIES OF CYCLIC WATER CLUSTERS (H2O)N, N=1-6. III: COMPARISON OF DENSITY FUNCTIONAL WITH MP2 RESULTS

    Sotiris S. Xantheas

  • 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.

    George S. Fanourgakis;Sotiris S. Xantheas

  • The structure of the water trimer from ab initio calculations

    Sotiris S. Xantheas;Thom H. Dunning

  • Quantitative Description of Hydrogen Bonding in Chloride−Water Clusters

    Sotiris S. Xantheas

  • 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

    C. J. Burnham;S. S. Xantheas

  • Contribution of Many-Body Terms to the Energy for Small Water Clusters: A Comparison of ab Initio Calculations and Accurate Model Potentials

    Matthew P. Hodges;Anthony J. Stone;Sotiris S. Xantheas

  • 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 of ice Ih

    Christian J. Burnham;Jichen Li;Sotiris S. Xantheas;Maurice Leslie

  • The flexible, polarizable, thole-type interaction potential for water (TTM2-F) revisited.

    Georgios S. Fanourgakis;Sotiris S. Xantheas

  • High-level ab initio calculations for the four low-lying families of minima of (H2O)20. I. Estimates of MP2/CBS binding energies and comparison with empirical potentials

    Georgios S. Fanourgakis;Edoardo Apra;Sotiris S. Xantheas

  • Microscopic hydration of the fluoride anion

    Orlando M. Cabarcos;Corey J. Weinheimer;James M. Lisy;Sotiris S. Xantheas

  • Development of transferable interaction models for water. III. Reparametrization of an all-atom polarizable rigid model (TTM2–R) from first principles

    Christian J. Burnham;Sotiris S. Xantheas

  • Molecular multipole moments of water molecules in ice Ih

    Enrique R. Batista;Sotiris S. Xantheas;Hannes Jónsson

  • 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.

    Soohaeng Yoo;Xiao Cheng Zeng;Sotiris S. Xantheas

  • Theoretical Study of Hydroxide Ion-Water Clusters

    Sotiris S. Xantheas

Frequent Co-Authors

Edoardo Aprà
Edoardo Aprà Environmental Molecular Sciences Laboratory
Klaus Ruedenberg
Klaus Ruedenberg Iowa State University
Xue-Bin Wang
Xue-Bin Wang Pacific Northwest National Laboratory
Mark A. Johnson
Mark A. Johnson Yale University
Thom H. Dunning
Thom H. Dunning University of Washington
Kenneth D. Jordan
Kenneth D. Jordan University of Pittsburgh
Anne B. McCoy
Anne B. McCoy University of Washington
Gregory K. Schenter
Gregory K. Schenter Pacific Northwest National Laboratory
Kirk A. Peterson
Kirk A. Peterson Washington State University
Xiao Cheng Zeng
Xiao Cheng Zeng City University of Hong Kong

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