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The Journal of Physical Chemistry. A|December 2, 2025
Engineering the Formation of Chalcogen Bonds with Water: I. Heterodimers of the Chalcogen Hydrides H2O-H2X (X = S, Se, Te)Maxwell P Hoffman, Sotiris S XantheasThe Journal of Physical Chemistry. A|October 15, 2025
On the Strength of Ouroboros Hydrogen BondsGarrett D Santis, Sotiris S XantheasJournal of Chemical Theory and Computation|May 29, 2026
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 MethodsMaxwell P Hoffman, Sotiris S XantheasProceedings of the National Academy of Sciences of the United States of America|October 7, 2020
Mapping the temperature-dependent and network site-specific onset of spectral diffusion at the surface of a water cluster cageNan Yang, Sean C Edington, Tae Hoon Choi, et al.The Journal of Chemical Physics|June 30, 2025
Extending Badger's rule. II. The relationship between energy and vibrational spectra in hydrogen bondsGarrett D Santis, Sotiris S XantheasJournal of Chemical Theory and Computation|July 14, 2016
A New, Dispersion-Driven Intermolecular Arrangement for the Benzene-Water Octamer Complex: Isomers and Analysis of their Vibrational SpectraEvangelos Miliordos, Edoardo Aprà, Sotiris S XantheasThe Journal of Physical Chemistry. A|April 15, 2025
The Many-Body Expansion for Metals: II. Nonadditive Terms in Clusters Composed of Metals with ns1, ns2, and ns2p1 ConfigurationsDemeter Tzeli, Joani Mato, Sotiris S XantheasChemistry (Weinheim an Der Bergstrasse, Germany)|September 20, 2011
Is electronegativity a useful descriptor for the pseudo-alkali metal NH4?Alexander Whiteside, Sotiris S Xantheas, Maciej GutowskiThe Journal of Chemical Physics|September 1, 2022
The many-body expansion for metals. I. The alkaline earth metals Be, Mg, and CaJoani Mato, Demeter Tzeli, Sotiris S XantheasThe Journal of Physical Chemistry. A|July 27, 2006
Competition between van der Waals and hydrogen bonding interactions: structure of the trans-1-naphthol/N(2) clusterSotiris S Xantheas, Wolfgang Roth, Ingo FischerPageof 15