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The Journal of Chemical Physics|July 17, 2020
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 clustersJenna A Bilbrey, Joseph P Heindel, Malachi Schram, et al.The Journal of Physical Chemistry Letters|February 9, 2019
Beyond Badger's Rule: The Origins and Generality of the Structure-Spectra Relationship of Aqueous Hydrogen BondsMark A Boyer, Ondrej Marsalek, Joseph P Heindel, et al.The Journal of Chemical Physics|July 1, 2022
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)Demeter Tzeli, Sotiris S XantheasThe Journal of Chemical Physics|June 22, 2015
An accurate and efficient computational protocol for obtaining the complete basis set limits of the binding energies of water clusters at the MP2 and CCSD(T) levels of theory: Application to (H2O)m, m = 2-6, 8, 11, 16, and 17Evangelos Miliordos, Sotiris S XantheasThe Journal of Physical Chemistry. A|January 21, 2011
The role of hydrophobic surfaces in altering water-mediated peptide-peptide interactions in an aqueous environmentSoohaeng Yoo, Sotiris S XantheasThe Journal of Chemical Physics|July 23, 2004
The binding energies of the D2d and S4 water octamer isomers: high-level electronic structure and empirical potential resultsSotiris S Xantheas, Edoardo ApràPhysical Chemistry Chemical Physics : PCCP|October 18, 2013
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+Evangelos Miliordos, Sotiris S XantheasJournal of the American Chemical Society|February 7, 2014
On the bonding nature of ozone (O3) and its sulfur-substituted analogues SO2, OS2, and S3: correlation between their biradical character and molecular propertiesEvangelos Miliordos, Sotiris S XantheasThe Journal of Chemical Physics|April 5, 2011
Communication: The effect of dispersion corrections on the melting temperature of liquid waterSoohaeng Yoo, Sotiris S XantheasAngewandte Chemie (International Ed. in English)|December 5, 2015
The Origin of the Reactivity of the Criegee Intermediate: Implications for Atmospheric Particle GrowthEvangelos Miliordos, Sotiris S XantheasPageof 15