Sotiris Xantheas

65PUBLICATIONS
115CO-AUTHORS
Theoretical quantum chemistryComputational chemistryElectrical circuits and systemsMetal cluster chemistryEcohydrology
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Journal

Publications (65)

|Jun 25, 2026
A Cautionary Tale: Failure of the Valence CASSCF to Describe the Hallmark of Hydrogen Bonding.

|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 Methods.

|Apr 20, 2026
Mixed-Precision Ab Initio Tensor Network State Methods Adapted for NVIDIA Blackwell Technology via Emulated FP64 Arithmetic.

|Mar 06, 2026
Cooperativity of the Chalcogen Bond Juxtaposed to the Hydrogen Bond in the (H2X)n, X = O, S, Se, Te, n = 3, 4 Clusters.

Maxwell P Hoffman, Sotiris S Xantheas

|Dec 02, 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 Xantheas

|Oct 15, 2025
On the Strength of Ouroboros Hydrogen Bonds.

Garrett D Santis, Sotiris S Xantheas

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Frequent Collaborators

10 joint publications

Kristina M Herman

8 joint publications

Demeter Tzeli

8 joint publications

Xue-Bin Wang

8 joint publications

Masaaki Fujii