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Scopus Author ID: 7004143503

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Employment (1)

Pacific Northwest National Laboratory: Richland, WA, US

Laboratory Fellow (Advanced Computing, Mathematics and Data Division)
Employment
Source: Self-asserted source
Sotiris Xantheas

Education and qualifications (2)

Iowa State University: Ames, Iowa, US

1984 to 1990 | Ph.D. (Chemisty)
Education
Source: Self-asserted source
Sotiris Xantheas

National Technical University of Athens: Athens, Attica, GR

1979 to 1984 | Diploma (Chemical Engineering)
Education
Source: Self-asserted source
Sotiris Xantheas

Research resources (1)

Non-covalent interactions of atmospherically and geologically important species

Works (50 of 209)

Items per page:
Page 1 of 5

Competition between Hydrogen and Chalcogen Bonding in Homodimers of Chalcogen Hydrides (H2X)2, X = O, S, Se, Te

Journal of the American Chemical Society
2025-03-21 | Journal article
DOI: 10.1021/jacs.4c17428
Contributors: Maxwell P. Hoffman; Sotiris S. Xantheas
Source: check_circle
Crossref

Extending Badger's rule. I. The relationship between energy and structure in hydrogen bonds

The Journal of Chemical Physics
2025-01-28 | Journal article
DOI: 10.1063/5.0244238
Contributors: Garrett D. Santis; Sotiris S. Xantheas
Source: check_circle
Crossref

Collision integrals within the Chapman–Enskog theory for a generalized Lennard-Jones potential

The Journal of Chemical Physics
2025-01-21 | Journal article
DOI: 10.1063/5.0244532
Contributors: Joseph R. Perko; Sotiris S. Xantheas
Source: check_circle
Crossref

Importance of Electron Correlation on the Geometry and Electronic Structure of [2Fe–2S] Systems: A Benchmark Study of the [Fe2S2(SCH3)4]2–,3–,4–, [Fe2S2(SCys)4]2–, [Fe2S2(S-p-tol)4]2–, and [Fe2S2(S-o-xyl)4]2– Complexes

Journal of Chemical Theory and Computation
2024-12-10 | Journal article
DOI: 10.1021/acs.jctc.4c00781
Contributors: Demeter Tzeli; Pavlo Golub; Jiri Brabec; Mikuláš Matoušek; Katarzyna Pernal; Libor Veis; Simone Raugei; Sotiris S. Xantheas
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Crossref

The Many-Body Expansion for Aqueous Systems Revisited: IV. Stabilization of Halide–Anion Pairs in Small Water Clusters

The Journal of Physical Chemistry A
2024-11-21 | Journal article
DOI: 10.1021/acs.jpca.4c05427
Contributors: Maxwell P. Hoffman; Sotiris S. Xantheas
Source: check_circle
Crossref

Parallel Implementation of the Density Matrix Renormalization Group Method Achieving a Quarter petaFLOPS Performance on a Single DGX-H100 GPU Node

Journal of Chemical Theory and Computation
2024-10-08 | Journal article
DOI: 10.1021/acs.jctc.4c00903
Contributors: Andor Menczer; Maarten van Damme; Alan Rask; Lee Huntington; Jeff Hammond; Sotiris S. Xantheas; Martin Ganahl; Örs Legeza
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Crossref

The Gas Phase Protonation Sites of Six Naturally Occurring Nicotinoids

The Journal of Physical Chemistry Letters
2024-07-11 | Journal article
DOI: 10.1021/acs.jpclett.4c01206
Contributors: Yuika Okura; Garrett D. Santis; Keisuke Hirata; Sotiris S. Xantheas; Masaaki Fujii; Shun-Ichi Ishiuchi
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Crossref

Affinity of Nicotinoids to a Model Nicotinic Acetylcholine Receptor (nAChR) Binding Pocket in the Human Brain

The Journal of Physical Chemistry B
2024-05-16 | Journal article
DOI: 10.1021/acs.jpcb.3c07919
Contributors: Garrett D. Santis; Yuika Okura; Keisuke Hirata; Shun-Ichi Ishiuchi; Masaaki Fujii; Sotiris S. Xantheas
Source: check_circle
Crossref

Descriptors of water aggregation

The Journal of Chemical Physics
2024-02-07 | Journal article
DOI: 10.1063/5.0179815
Contributors: Garrett D. Santis; Kristina M. Herman; Joseph P. Heindel; Sotiris S. Xantheas
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Crossref

Erratum: “Breaking covalent bonds in the context of the many-body expansion (MBE). I. The purported ‘first row anomaly’ in XHn (X = C, Si, Ge, Sn; n = 1–4)” [J. Chem. Phys. 156, 244303 (2022)]

The Journal of Chemical Physics
2024-02-07 | Journal article
DOI: 10.1063/5.0196893
Contributors: Demeter Tzeli; Sotiris S. Xantheas
Source: check_circle
Crossref

Switching of Protonation Sites in Hydrated Nicotine via a Grotthuss Mechanism

Journal of the American Chemical Society
2024-02-07 | Journal article
DOI: 10.1021/jacs.3c08922
Contributors: Yuika Okura; Garrett D. Santis; Keisuke Hirata; Vasilios S. Melissas; Shun-ichi Ishiuchi; Masaaki Fujii; Sotiris S. Xantheas
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Crossref

A critical comparison of CH⋯π versus π⋯π interactions in the benzene dimer: obtaining benchmarks at the CCSD(T) level and assessing the accuracy of lower scaling methods

Physical Chemistry Chemical Physics
2023 | Journal article
DOI: 10.1039/D2CP04335A
Contributors: Kristina M. Herman; Edoardo Aprà; Sotiris S. Xantheas
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Crossref

An extensive assessment of the performance of pairwise and many-body interaction potentials in reproducing ab initio benchmark binding energies for water clusters n = 2–25

Physical Chemistry Chemical Physics
2023 | Journal article
DOI: 10.1039/D2CP03241D
Contributors: Kristina M. Herman; Sotiris S. Xantheas
Source: check_circle
Crossref

Accurate Calculation of Many-Body Energies in Water Clusters Using a Classical Geometry-Dependent Induction Model

Journal of Chemical Theory and Computation
2023-10-10 | Journal article
DOI: 10.1021/acs.jctc.3c00575
Contributors: Kristina M. Herman; Anthony J. Stone; Sotiris S. Xantheas
Source: check_circle
Crossref

The Back Door to the Surface Hydrated Electron

The Journal of Physical Chemistry Letters
2023-09-14 | Journal article
DOI: 10.1021/acs.jpclett.3c01479
Contributors: Joani Mato; Soohaeng Yoo Willow; Jasper C. Werhahn; Sotiris S. Xantheas
Source: check_circle
Crossref

Isotope Effects in the Zundel–Eigen Isomerization of H+(H2O)6

The Journal of Physical Chemistry Letters
2023-05-25 | Journal article
DOI: 10.1021/acs.jpclett.3c00952
Contributors: Jacob M. Finney; Tae Hoon Choi; Rachel M. Huchmala; Joseph P. Heindel; Sotiris S. Xantheas; Kenneth D. Jordan; Anne B. McCoy
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Crossref

Helical Organic and Inorganic Polymers

The Journal of Physical Chemistry B
2023-04-20 | Journal article
DOI: 10.1021/acs.jpcb.3c00620
Contributors: So Hirata; Yasuteru Shigeta; Sotiris S. Xantheas; Rodney J. Bartlett
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Crossref

Many-body expansion for light nuclear systems

Physical Review C
2023-04-18 | Journal article
DOI: 10.1103/PhysRevC.107.044004
Contributors: Theodore Depastas; George A. Souliotis; Demeter Tzeli; Sotiris S. Xantheas
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Crossref

The nature of the chemical bond

The Journal of Chemical Physics
2023-04-07 | Journal article
DOI: 10.1063/5.0148500
Contributors: Thom H. Dunning, Jr.; Mark S. Gordon; Sotiris S. Xantheas
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Crossref

The primary gas phase hydration shell of hydroxide

Science Advances
2023-03-24 | Journal article
DOI: 10.1126/sciadv.adf4309
Contributors: Wenjin Cao; Hui Wen; Sotiris S. Xantheas; Xue-Bin Wang
Source: check_circle
Crossref

A Formulation of the Many-Body Expansion (MBE) for Periodic Systems: Application to Several Ice Phases

The Journal of Physical Chemistry Letters
2023-02-02 | Journal article
DOI: 10.1021/acs.jpclett.2c03822
Contributors: Kristina M. Herman; Sotiris S. Xantheas
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Crossref

Gas phase protonated nicotine is a mixture of pyridine- and pyrrolidine-protonated conformers: implications for its native structure in the nicotinic acetylcholine receptor

Physical Chemistry Chemical Physics
2022 | Journal article
DOI: 10.1039/D1CP05175J
Contributors: Naoya Takeda; Keisuke Hirata; Kazuya Tsuruta; Garrett D. Santis; Sotiris S. Xantheas; Shun-ichi Ishiuchi; Masaaki Fujii
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Crossref

Vibrational levels of a generalized Morse potential

The Journal of Chemical Physics
2022-10-14 | Journal article
DOI: 10.1063/5.0103433
Contributors: Saad Qadeer; Garrett D. Santis; Panos Stinis; Sotiris S. Xantheas
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Crossref

Publisher’s Note: “A classical model for three-body interactions in aqueous ionic systems” [J. Chem. Phys. 157, 024101 (2022)]

The Journal of Chemical Physics
2022-09-28 | Journal article
DOI: 10.1063/5.0123910
Contributors: Kristina M. Herman; Anthony J. Stone; Sotiris S. Xantheas
Source: check_circle
Crossref

Publisher’s Note: “Breaking covalent bonds in the context of the many-body expansion (MBE). I. The purported “first row anomaly” in XHn (X = C, Si, Ge, Sn; n = 1–4)” [J. Chem. Phys. 156, 244303 (2022)]

The Journal of Chemical Physics
2022-09-28 | Journal article
DOI: 10.1063/5.0123913
Contributors: Demeter Tzeli; Sotiris S. Xantheas
Source: check_circle
Crossref

Publisher’s Note: “The many-body expansion for metals. I. The alkaline earth metals Be, Mg, and Ca” [J. Chem. Phys. 157, 084313 (2022)]

The Journal of Chemical Physics
2022-09-28 | Journal article
DOI: 10.1063/5.0123916
Contributors: Joani Mato; Demeter Tzeli; Sotiris S. Xantheas
Source: check_circle
Crossref

Structure of Gas Phase Monohydrated Nicotine: Implications for Nicotine’s Native Structure in the Acetylcholine Binding Protein

Journal of the American Chemical Society
2022-09-21 | Journal article
DOI: 10.1021/jacs.2c04064
Contributors: Garrett D. Santis; Naoya Takeda; Keisuke Hirata; Kazuya Tsuruta; Shun-ichi Ishiuchi; Sotiris S. Xantheas; Masaaki Fujii
Source: check_circle
Crossref

Hydrogen bond arrangements in (H2O)20, 24, 28 clathrate hydrate cages: Optimization and many-body analysis

The Journal of Chemical Physics
2022-09-07 | Journal article
DOI: 10.1063/5.0095335
Contributors: Joseph P. Heindel; Mikhail V. Kirov; Sotiris S. Xantheas
Source: check_circle
Crossref

The many-body expansion for metals. I. The alkaline earth metals Be, Mg, and Ca

The Journal of Chemical Physics
2022-08-28 | Journal article
DOI: 10.1063/5.0094598
Contributors: Joani Mato; Demeter Tzeli; Sotiris S. Xantheas
Source: check_circle
Crossref

A classical model for three-body interactions in aqueous ionic systems

The Journal of Chemical Physics
2022-07-14 | Journal article
DOI: 10.1063/5.0095739
Contributors: Kristina M. Herman; Anthony J. Stone; Sotiris S. Xantheas
Source: check_circle
Crossref

Breaking covalent bonds in the context of the many-body expansion (MBE). I. The purported “first row anomaly” in XHn (X = C, Si, Ge, Sn; n = 1–4)

The Journal of Chemical Physics
2022-06-28 | Journal article
DOI: 10.1063/5.0095329
Contributors: Demeter Tzeli; Sotiris S. Xantheas
Source: check_circle
Crossref

The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron–Sulfur Cubanes

Journal of Chemical Theory and Computation
2022-02-08 | Journal article
DOI: 10.1021/acs.jctc.1c00830
Contributors: Carlos Mejuto-Zaera; Demeter Tzeli; David Williams-Young; Norm M. Tubman; Mikuláš Matoušek; Jiri Brabec; Libor Veis; Sotiris S. Xantheas; Wibe A. de Jong
Source: check_circle
Crossref

The many-body expansion for aqueous systems revisited: III. Hofmeister ion–water interactions

Physical Chemistry Chemical Physics
2021 | Journal article
DOI: 10.1039/D1CP00409C
Contributors: Kristina M. Herman; Joseph P. Heindel; Sotiris S. Xantheas
Source: check_circle
Crossref

Molecular Dynamics Driven by the Many-Body Expansion (MBE-MD)

Journal of Chemical Theory and Computation
2021-12-14 | Journal article
DOI: 10.1021/acs.jctc.1c00780
Contributors: Joseph P. Heindel; Sotiris S. Xantheas
Source: check_circle
Crossref

Towards complete assignment of the infrared spectrum of the protonated water cluster H+(H2O)21

Nature Communications
2021-10-22 | Journal article
DOI: 10.1038/s41467-021-26284-x
Contributors: Jinfeng Liu; Jinrong Yang; Xiao Cheng Zeng; Sotiris S. Xantheas; Kiyoshi Yagi; Xiao He
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Crossref

Quantitative Account of the Bonding Properties of a Rubredoxin Model Complex [Fe(SCH3)4]q, q = −2, −1, +2, +3

Journal of Chemical Theory and Computation
2021-10-12 | Journal article
DOI: 10.1021/acs.jctc.1c00485
Contributors: Demeter Tzeli; Simone Raugei; Sotiris S. Xantheas
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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
2021-08-12 | Journal article
DOI: 10.1021/acs.jpclett.1c01884
Contributors: Joseph P. Heindel; Kristina M. Herman; Edoardo Aprà; Sotiris S. Xantheas
Source: check_circle
Crossref

The Many-Body Expansion for Aqueous Systems Revisited: II. Alkali Metal and Halide Ion–Water Interactions

Journal of Chemical Theory and Computation
2021-04-13 | Journal article
DOI: 10.1021/acs.jctc.0c01309
Contributors: Joseph P. Heindel; Sotiris S. Xantheas
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Crossref

Cryogenic Vibrationally Resolved Photoelectron Spectroscopy of OH–(H2O): Confirmation of Multidimensional Franck–Condon Simulation Results for the Transition State of the OH + H2O Reaction

The Journal of Physical Chemistry A
2021-03-18 | Journal article
DOI: 10.1021/acs.jpca.1c00848
Contributors: Wenjin Cao; Sotiris S. Xantheas; Xue-Bin Wang
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Characterization of the alkali metal oxalates (MC2O4−) and their formation by CO2 reduction via the alkali metal carbonites (MCO2−)

Physical Chemistry Chemical Physics
2020 | Journal article
DOI: 10.1039/D0CP00547A
Contributors: Joakim S. Jestilä; Joanna K. Denton; Evan H. Perez; Thien Khuu; Edoardo Aprà; Sotiris S. Xantheas; Mark A. Johnson; Einar Uggerud
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Isolating the Contributions of Specific Network Sites to the Diffuse Vibrational Spectrum of Interfacial Water with Isotopomer-Selective Spectroscopy of Cold Clusters

The Journal of Physical Chemistry A
2020-12-17 | Journal article
DOI: 10.1021/acs.jpca.0c07795
Contributors: Nan Yang; Thien Khuu; Sayoni Mitra; Chinh H. Duong; Mark A. Johnson; Ryan J. DiRisio; Anne B. McCoy; Evangelos Miliordos; Sotiris S. Xantheas
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The Many-Body Expansion for Aqueous Systems Revisited: I. Water–Water Interactions

Journal of Chemical Theory and Computation
2020-11-10 | Journal article
DOI: 10.1021/acs.jctc.9b00749
Contributors: Joseph P. Heindel; Sotiris S. Xantheas
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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
2020-10-20 | Journal article
DOI: 10.1073/pnas.2017150117
Contributors: Nan Yang; Sean C. Edington; Tae Hoon Choi; Elva V. Henderson; Joseph P. Heindel; Sotiris S. Xantheas; Kenneth D. Jordan; Mark A. Johnson
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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

The Journal of Chemical Physics
2020-07-14 | Journal article
DOI: 10.1063/5.0009933
Contributors: Jenna A. Bilbrey; Joseph P. Heindel; Malachi Schram; Pradipta Bandyopadhyay; Sotiris S. Xantheas; Sutanay Choudhury
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Crossref

Probing the selectivity of Li+ and Na+ cations on noradrenaline at the molecular level

Faraday Discussions
2019 | Journal article
DOI: 10.1039/C8FD00186C
Contributors: Shun-ichi Ishiuchi; Hiromichi Wako; Sotiris S. Xantheas; Masaaki Fujii
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Atlas of putative minima and low-lying energy networks of water clusters n = 3–25

The Journal of Chemical Physics
2019-12-07 | Journal article
DOI: 10.1063/1.5128378
Contributors: Avijit Rakshit; Pradipta Bandyopadhyay; Joseph P. Heindel; Sotiris S. Xantheas
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A benchmark photoelectron spectroscopic and theoretical study of the electronic stability of [B12H12]2−

The Journal of Chemical Physics
2019-04-28 | Journal article
DOI: 10.1063/1.5089510
Contributors: Edoardo Aprà; Jonas Warneke; Sotiris S. Xantheas; Xue-Bin Wang
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Crossref

Rational design of an argon-binding superelectrophilic anion

Proceedings of the National Academy of Sciences
2019-04-23 | Journal article
DOI: 10.1073/pnas.1820812116
Contributors: Martin Mayer; Valentin van Lessen; Markus Rohdenburg; Gao-Lei Hou; Zheng Yang; Rüdiger M. Exner; Edoardo Aprà; Vladimir A. Azov; Simon Grabowsky; Sotiris S. Xantheas et al.
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Beyond Badger’s Rule: The Origins and Generality of the Structure–Spectra Relationship of Aqueous Hydrogen Bonds

The Journal of Physical Chemistry Letters
2019-03-07 | Journal article
DOI: 10.1021/acs.jpclett.8b03790
Contributors: Mark A. Boyer; Ondrej Marsalek; Joseph P. Heindel; Thomas E. Markland; Anne B. McCoy; Sotiris S. Xantheas
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The activation of carbon dioxide by first row transition metals (Sc–Zn)

Physical Chemistry Chemical Physics
2018 | Journal article
DOI: 10.1039/C8CP04231D
Contributors: Kacper Blaziak; Demeter Tzeli; Sotiris S. Xantheas; Einar Uggerud
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Items per page:
Page 1 of 5

Peer review (21 reviews for 5 publications/grants)

Review activity for Journal of chemical theory and computation : (4)
Review activity for Journal of physical chemistry. (1)
Review activity for Journal of the American Chemical Society. (5)
Review activity for The journal of physical chemistry letters. (5)
Review activity for The journal of physical chemistry. (6)
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