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S

Sotiris S. Xantheas

university of washington

68H-index
295Paper Count
1.6WCitation Count
Published Papers 112
Publication Date
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H2X100: A Gold-Standard CCSD(T)/CBS Benchmark Dataset of Binding Energies; Structures; and Harmonic Frequencies for (H2X)n; X = S; Se; Te; n = 2–4; and Assessment of Lower-Scaling Density Functional Theory Methods
errJournal of Chemical Theory and Computation
IF5.5
err2026-05-29
err0
PREAI
errMaxwell P. Hoffman; Sotiris S. Xantheas
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Mixed-Precision Ab Initio Tensor Network State Methods Adapted for NVIDIA Blackwell Technology via Emulated FP64 Arithmetic
errJournal of Chemical Theory and Computation
IF5.5
err2026-04-20
err0
errOAAI
errCole Brower; Samuel Rodriguez Bernabeu; Jeff Hammond; John Gunnels; Sotiris S. Xantheas; Martin Ganahl; Andor Menczer; Örs Legeza
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Cooperativity of the Chalcogen Bond Juxtaposed to the Hydrogen Bond in the (H2X) n , X = O, S, Se, Te, n=3, 4 Clusters
errJournal of the American Chemical Society
IF15.6
err2026-03-01
err0
PREAI
errHoffman, Maxwell P.; Xantheas, Sotiris S.
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Engineering the Formation of Chalcogen Bonds with Water: I. Heterodimers of the Chalcogen Hydrides H2O-H2X (X = S, Se, Te)
errJOURNAL OF PHYSICAL CHEMISTRY A
IF2.8
err2025-12-01
err0
PREAI
errHoffman, Maxwell P.; Xantheas, Sotiris S.
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On the Strength of Ouroboros Hydrogen Bonds
errThe Journal of Physical Chemistry A
IF2.8
err2025-10-15
err0
PREAI
errGarrett D. Santis; Sotiris S. Xantheas
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The Deprotonation Sites of Gas Phase Uridine and Pseudouridine: Implications for mRNA Vaccines
errThe Journal of Physical Chemistry Letters
IF0
err2025-10-13
err0
PREAI
errYuika Okura; Garrett D. Santis; Xiao-Fei Gao; Wenjin Cao; Keisuke Hirata; Shun-ichi Ishiuchi; Masaaki Fujii; Xue-Bin Wang; Sotiris S. Xantheas
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Origins of Tetrahedral Order in Ice
errJournal of the American Chemical Society
IF15.6
err2025-08-11
err0
PREAI
errKristina M. Herman; Sotiris S. Xantheas
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Extending Badger's rule. I. The relationship between energy and structure in hydrogen bonds
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2025-01-27
err1
PREAI
errSantis, Garrett D.; Xantheas, Sotiris S.
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Collision integrals within the Chapman-Enskog theory for a generalized Lennard-Jones potential
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2025-01-15
err0
PREAI
errPerko, Joseph R.; Xantheas, Sotiris S.
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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
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-11-19
err2
PREAI
errTzeli, Demeter; Golub, Pavlo; Brabec, Jiri; Matousek, Mikulas; Pernal, Katarzyna; Veis, Libor; Raugei, Simone; Xantheas, Sotiris S.
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Electronic structure simulations in the cloud computing environment
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-10-21
err1
errOAAI
errBylaska, Eric J.; Panyala, Ajay; Bauman, Nicholas P.; Peng, Bo; Pathak, Himadri; Mejia-Rodriguez, Daniel; Govind, Niranjan; Williams-Young, David B.; Apra, Edoardo; Bagusetty, Abhishek; Mutlu, Erdal; Jackson, Koblar A.; Baruah, Tunna; Yamamoto, Yoh; Pederson, Mark R.; Withanage, Kushantha P. K.; Pedroza-Montero, Jesus N.; Bilbrey, Jenna A.; Choudhury, Sutanay; Firoz, Jesun; Herman, Kristina M.; Xantheas, Sotiris S.; Rigor, Paul; Vila, Fernando D.; Rehr, John J.; Fung, Mimi; Grofe, Adam; Johnston, Conrad; Baker, Nathan; Kaneko, Ken; Liu, Hongbin; Kowalski, Karol
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Parallel Implementation of the Density Matrix Renormalization Group Method Achieving a Quarter petaFLOPS Performance on a Single DGX-H100 GPU Node
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-09-19
err2
errOAAI
errMenczer, Andor; van Damme, Maarten; Rask, Alan; Huntington, Lee; Hammond, Jeff; Xantheas, Sotiris S.; Ganahl, Martin; Legeza, Ors
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Acceleration of Graph Neural Network-Based Prediction Models in Chemistry via Co-Design Optimization on Intelligence Processing Units
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-02-21
err2
PREAI
errHelal, Hatem; Firoz, Jesun; Bilbrey, Jenna A.; Sprueill, Henry; Herman, Kristina M.; Krell, Mario Michael; Murray, Tom; Roldan, Manuel Lopez; Kraus, Mike; Li, Ang; Das, Payel; Xantheas, Sotiris S.; Choudhury, Sutanay
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Descriptors of water aggregation
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-02-07
err3
PREAI
errSantis, Garrett D.; Herman, Kristina M.; Heindel, Joseph P.; Xantheas, Sotiris S.
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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)]
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-02-06
err0
errOAAI
errTzeli, Demeter; Xantheas, Sotiris S.
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Switching of Protonation Sites in Hydrated Nicotine via a Grotthuss Mechanism
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2024-01-23
err4
errOAAI
errOkura, Yuika; Santis, Garrett D.; Hirata, Keisuke; Melissas, Vasilios S.; Ishiuchi, Shun-ichi; Fujii, Masaaki; Xantheas, Sotiris S.
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A Perspective on Sustainable Computational Chemistry Software Development and Integration
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-09-28
err22
errOAAI
errDi Felice, Rosa; Mayes, Maricris L.; Richard, Ryan M.; Williams-Young, David B.; Chan, Garnet Kin-Lic; de Jong, Wibe A.; Govind, Niranjan; Head-Gordon, Martin; Hermes, Matthew R.; Kowalski, Karol; Li, Xiaosong; Lischka, Hans; Mueller, Karl T.; Mutlu, Erdal; Niklasson, Anders M. N.; Pederson, Mark R.; Peng, Bo; Shepard, Ron; Valeev, Edward F.; van Schilfgaarde, Mark; Vlaisavljevich, Bess; Windus, Theresa L.; Xantheas, Sotiris S.; Zhang, Xing; Zimmerman, Paul M.
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Accurate Calculation of Many-Body Energies in Water Clusters Using a Classical Geometry-Dependent Induction Model
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-09-13
err3
errOAAI
errHerman, Kristina M.; Stone, Anthony J.; Xantheas, Sotiris S.
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Many-Body Effects in Aqueous Systems: Synergies Between Interaction Analysis Techniques and Force Field Development
errANNUAL REVIEW OF PHYSICAL CHEMISTRY
IF11.7
err2023-04-24
err11
errOAAI
errHeindel, Joseph P.; Herman, Kristina M.; Xantheas, Sotiris S.
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Many-body expansion for light nuclear systems
errPHYSICAL REVIEW C
IF3.4
err2023-04-18
err2
PREAI
errDepastas, Theodore; Souliotis, George A.; Tzeli, Demeter; Xantheas, Sotiris S.
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Research Directions

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Co-authors
Cooperation Journals
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Martin Head‐Gordon
H-index: 130 · Papers: 1.0K
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H-index: 129 · Papers: 960
I
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H-index: 124 · Papers: 1.4K
L
Lai‐Sheng Wang
H-index: 119 · Papers: 810
X
Xiao Cheng Zeng
H-index: 118 · Papers: 1.2K
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