All Stories

  1. Optimizing Data Distribution and Kernel Performance for Efficient Training of Chemistry Foundation Models: A Case Study with MACE

    Article • July 2025, ACM (Association for Computing Machinery)

    Sotiris Xantheas

  2. Extending Badger’s rule. II. The relationship between energy and vibrational spectra in hydrogen bonds

    Article • The Journal of Chemical Physics, June 2025, American Institute of Physics

    Sotiris Xantheas

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

    Article • The Journal of Chemical Physics, January 2025, American Institute of Physics

    Sotiris Xantheas

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

    Article • The Journal of Chemical Physics, January 2025, American Institute of Physics

    Sotiris Xantheas, Joseph R. Perko

  5. Descriptors of water aggregation

    Article • The Journal of Chemical Physics, February 2024, American Institute of Physics

    Sotiris Xantheas

  6. 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)]

    Article • The Journal of Chemical Physics, February 2024, American Institute of Physics

    Sotiris Xantheas

  7. Vibrational levels of a generalized Morse potential

    Article • The Journal of Chemical Physics, October 2022, American Institute of Physics

    Sotiris Xantheas

  8. 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)]

    Article • The Journal of Chemical Physics, September 2022, American Institute of Physics

    Sotiris Xantheas

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

    Article • The Journal of Chemical Physics, September 2022, American Institute of Physics

    Sotiris Xantheas, Dr Mikhail V Kirov

  10. The chemical bond between alkaline-earth metals.

    Article • The Journal of Chemical Physics, August 2022, American Institute of Physics

    Dr Demeter Tzeli, Sotiris Xantheas, Joani Mato

  11. Understanding solutions of ions in water at the molecular level

    Article • The Journal of Chemical Physics, July 2022, American Institute of Physics

    Anthony Stone, Sotiris Xantheas

  12. 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)

    Article • The Journal of Chemical Physics, June 2022, American Institute of Physics

    Sotiris Xantheas, Dr Demeter Tzeli

  13. 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

    Article • The Journal of Chemical Physics, July 2020, American Institute of Physics

    Sotiris Xantheas

  14. Atlas of putative minima and low-lying energy networks of water clusters n = 3–25

    Article • The Journal of Chemical Physics, December 2019, American Institute of Physics

    Sotiris Xantheas

  15. A benchmark photoelectron spectroscopic and theoretical study of the electronic stability of [B12H12]2−

    Article • The Journal of Chemical Physics, April 2019, American Institute of Physics

    Sotiris Xantheas, Xue-Bin Wang

  16. Communication: Water activation and splitting by single metal-atom anions

    Article • The Journal of Chemical Physics, December 2018, American Institute of Physics

    Sotiris Xantheas, Sandra Ciborowski

  17. Elucidating the mechanism behind the stabilization of multi-charged metal cations in water: a case study of the electronic states of microhydrated Mg2+, Ca2+ and Al3+

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Sotiris Xantheas

  18. Infrared detection of (H2O)20 isomers of exceptional stability: a drop-like and a face-sharing pentagonal prism cluster

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Sotiris Xantheas

  19. Ultrafast dynamics of liquid water: Frequency fluctuations of the OH stretch and the HOH bend

    Article • The Journal of Chemical Physics, July 2013, American Institute of Physics

    Sotiris Xantheas

  20. Communication: The effect of dispersion corrections on the melting temperature of liquid water

    Article • The Journal of Chemical Physics, March 2011, American Institute of Physics

    Sotiris Xantheas

  21. Encapsulation of Arn complexes by calix[4]arene: endo- vs. exo-complexes

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Sotiris Xantheas