World's Best Scientists 2026 revealed!

D-Index & Metrics

Chemistry

D-Index
72
Citations
17357
World Ranking
5297
National Ranking
1653

Sotiris S. Xantheas publication distribution in Chemistry in 2026

The chart shows the distribution of publications by all Research.com ranked scientists in the field of Chemistry in 2026. The highlighted bar marks where Sotiris S. Xantheas sits on this spectrum.

61–80 publications: 66 scientists 81–100 publications: 302 scientists 101–120 publications: 623 scientists 121–140 publications: 918 scientists 141–160 publications: 1,218 scientists 161–180 publications: 1,350 scientists 181–200 publications: 1,344 scientists 201–220 publications: 1,281 scientists 221–240 publications: 1,216 scientists 241–260 publications: 1,100 scientists 261–280 publications: 979 scientists 281–300 publications: 939 scientists 301–320 publications: 764 scientists 321–340 publications: 643 scientists 341–360 publications: 628 scientists 361–380 publications: 522 scientists 381–400 publications: 459 scientists 401–420 publications: 397 scientists 421–440 publications: 327 scientists 441–460 publications: 270 scientists 461–480 publications: 265 scientists 481–500 publications: 252 scientists 501–520 publications: 201 scientists 521–540 publications: 185 scientists 541–560 publications: 148 scientists 561–580 publications: 148 scientists 581–600 publications: 132 scientists 601–620 publications: 114 scientists 621–640 publications: 104 scientists 641–660 publications: 91 scientists 661–680 publications: 92 scientists 681–700 publications: 73 scientists 701–720 publications: 57 scientists 721–740 publications: 54 scientists 741–760 publications: 67 scientists 761–780 publications: 45 scientists 781–800 publications: 46 scientists 801–820 publications: 39 scientists 821–840 publications: 32 scientists 841–860 publications: 36 scientists 861–880 publications: 29 scientists 881–900 publications: 26 scientists 901–920 publications: 24 scientists 921–940 publications: 14 scientists 941–960 publications: 23 scientists 961–980 publications: 28 scientists 981–1,000 publications: 15 scientists 1,001–1,020 publications: 29 scientists 1,021–1,040 publications: 12 scientists 1,041–1,060 publications: 19 scientists 1,061–1,080 publications: 12 scientists 1,081–1,100 publications: 6 scientists 1,101–1,120 publications: 8 scientists 1,121–1,140 publications: 12 scientists 1,141–1,160 publications: 5 scientists 1,161–1,180 publications: 6 scientists 1,181–1,200 publications: 14 scientists 1,201–1,220 publications: 7 scientists 1,221–1,240 publications: 2 scientists 1,241–1,260 publications: 6 scientists 1,261–1,280 publications: 4 scientists 1,281–1,294 publications: 6 scientists 1,295+ publications: 100 scientists
61 publications 1,295+

This scientist: 251 publications — 50th percentile

50% of scientists in this discipline score the same or lower.

The last bar groups every scientist with 1,295 publications or more.

Sotiris S. Xantheas D-index placement in Chemistry in 2026

The chart shows the D-index (discipline H-index) distribution of Chemistry scientists ranked by Research.com in 2026. The highlighted bar marks where Sotiris S. Xantheas sits on this spectrum.

40–41 D-Index: 289 scientists 42–43 D-Index: 612 scientists 44–45 D-Index: 808 scientists 46–47 D-Index: 776 scientists 48–49 D-Index: 835 scientists 50–51 D-Index: 861 scientists 52–53 D-Index: 872 scientists 54–55 D-Index: 933 scientists 56–57 D-Index: 1,051 scientists 58–59 D-Index: 930 scientists 60–61 D-Index: 882 scientists 62–63 D-Index: 834 scientists 64–65 D-Index: 731 scientists 66–67 D-Index: 775 scientists 68–69 D-Index: 683 scientists 70–71 D-Index: 646 scientists 72–73 D-Index: 561 scientists 74–75 D-Index: 501 scientists 76–77 D-Index: 437 scientists 78–79 D-Index: 388 scientists 80–81 D-Index: 354 scientists 82–83 D-Index: 292 scientists 84–85 D-Index: 275 scientists 86–87 D-Index: 254 scientists 88–89 D-Index: 235 scientists 90–91 D-Index: 185 scientists 92–93 D-Index: 192 scientists 94–95 D-Index: 155 scientists 96–97 D-Index: 163 scientists 98–99 D-Index: 125 scientists 100–101 D-Index: 105 scientists 102–103 D-Index: 105 scientists 104–105 D-Index: 112 scientists 106–107 D-Index: 88 scientists 108–109 D-Index: 68 scientists 110–111 D-Index: 69 scientists 112–113 D-Index: 65 scientists 114–115 D-Index: 79 scientists 116–117 D-Index: 61 scientists 118–119 D-Index: 44 scientists 120–121 D-Index: 37 scientists 122–123 D-Index: 40 scientists 124–125 D-Index: 33 scientists 126–127 D-Index: 26 scientists 128–129 D-Index: 34 scientists 130–131 D-Index: 35 scientists 132–133 D-Index: 25 scientists 134–135 D-Index: 27 scientists 136–137 D-Index: 17 scientists 138–139 D-Index: 16 scientists 140–141 D-Index: 20 scientists 142–143 D-Index: 20 scientists 144–145 D-Index: 15 scientists 146–147 D-Index: 9 scientists 148–149 D-Index: 9 scientists 150–151 D-Index: 16 scientists 152–153 D-Index: 11 scientists 154–155 D-Index: 9 scientists 156–157 D-Index: 3 scientists 158 D-Index: 3 scientists 159+ D-Index: 98 scientists
40 D-Index 159+

This scientist: 72 D-Index — 71st percentile

71% of scientists in this discipline score the same or lower.

The last bar groups every scientist with 159 D-Index or more.

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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