Sotiris S. Xantheas
Pacific Northwest National Laboratory
235 Papers
1.5K Citations
Sotiris S. Xantheas is an academic researcher from Pacific Northwest National Laboratory. The author has contributed to research in topics: Chemistry & Ab initio. The author has an hindex of 59, co-authored 197 publications. Previous affiliations of Sotiris S. Xantheas include Iowa State University & United States Department of Energy.
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Papers
The Nicotine-Tryptophan Dimer: Probing the Principal Interaction of Nicotine with the Nicotinic Acetylcholine Receptor (nAChR), the Binding Pocket in the Human Brain.
Yuika Okura,Madisen N Hallsten,Garrett D Santis,Keisuke Hirata,Masaaki Fujii,Shun-ichi||Lisy, Ishiuchi,Sotiris S. Xantheas +6 more
Quantitative Description of Hydrogen Bonding in Chloride−Water Clusters
TL;DR: In this paper, the optimal structures, harmonic vibrational frequencies, and incremental association enthalpies for the Cl-(H2O)n, n = 1−4, clusters from first principle calculations and analyzed their structural, spectral and energetic trends with cluster size.
Development of transferable interaction models for water. III. Reparametrization of an all-atom polarizable rigid model (TTM2–R) from first principles
TL;DR: In this paper, a reparametrization of an all-atom polarizable rigid model (TTM2-R) is presented, which reproduces the structural pattern and absolute binding energies of the first few (n=2-6) water clusters to an impressive (<1%) accuracy with respect to the values obtained at the complete basis set (CBS) level of the second order perturbation theory.
On the importance of the fragment relaxation energy terms in the estimation of the basis set superposition error correction to the intermolecular interaction energy
TL;DR: In this article, the authors show that the fragment relaxation energy terms in the estimation of the basis set superposition error (BSSE) correction to the interaction energy is necessary in order to ensure formal convergence to the uncorrected result at the complete basis set (CBS) limit.
Hydrogen bond arrangements in (H2O)20, 24, 28 clathrate hydrate cages: Optimization and many-body analysis.
TL;DR: In this article , a detailed study of hydrogen bonding arrangements, relative stability, residual entropy, and an analysis of the many-body effects in the (H2O)20 (D-cage), (H 2O)24 (T-cages), and (H&O)28 (H-caged) hollow cages making up structures I (sI) and II (sII) of clathrate hydrate lattices was provided.