S
Sotiris S. Xantheas
Researcher at Pacific Northwest National Laboratory
Publications - 218
Citations - 12946
Sotiris S. Xantheas is an academic researcher from Pacific Northwest National Laboratory. The author has contributed to research in topics: Ab initio & Hydrogen bond. The author has an hindex of 59, co-authored 197 publications receiving 11902 citations. Previous affiliations of Sotiris S. Xantheas include Iowa State University & United States Department of Energy.
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Ab initio studies of cyclic water clusters (H2O)n, n=1–6. I. Optimal structures and vibrational spectra
TL;DR: In this article, the optimal structures and harmonic vibrational frequencies of cyclic water clusters, (H2O)n, have been determined at the Hartree-Fock and second order perturbation theory (for n=2-4) levels of theory with an augmented correlation consistent double zeta basis set.
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Ab initio studies of cyclic water clusters (H2O)n, n=1–6. II. Analysis of many‐body interactions
TL;DR: In this paper, the magnitudes of the two-through six-body energy terms and their contribution to the interaction energy of small ring water clusters were computed at the Hartree-Fock (HF) and second-through fourth-order many-body perturbation (MP2, MP4) levels of theory.
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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.
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Role of water in electron-initiated processes and radical chemistry: issues and scientific advances.
Bruce C. Garrett,David A. Dixon,Donald M. Camaioni,Daniel M. Chipman,Mark A. Johnson,Charles D. Jonah,Gregory A. Kimmel,John H. Miller,Thomas N. Rescigno,Peter J. Rossky,Sotiris S. Xantheas,Steven D. Colson,Allan H. Laufer,Douglas Ray,Paul F. Barbara,David M. Bartels,Kurt Becker,Kit H. Bowen,Stephen E. Bradforth,Ian Carmichael,James V. Coe,L. René Corrales,James P. Cowin,Michel Dupuis,Kenneth B. Eisenthal,James A. Franz,Maciej Gutowski,Kenneth D. Jordan,Bruce D. Kay,Jay A. LaVerne,Sergei V. Lymar,Theodore E. Madey,C. William McCurdy,Dan Meisel,Shaul Mukamel,Anders Nilsson,Thomas M. Orlando,Nikolay G. Petrik,Simon M. Pimblott,James R. Rustad,Gregory K. Schenter,Sherwin J. Singer,Andrei Tokmakoff,Lai-Sheng Wang,Curt Wettig,Timothy S. Zwier +45 more
TL;DR: Chemical Science Division, Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352; Department of Chemistry, ShelbyHall, University of Alabama, Box 870336, Tuscaloosa, Alabama 35487-0336; Notre Dame Radiation Laboratory, Universityof Notre Dame,Notre Dame, Indiana 46556.
Journal ArticleDOI
Cooperativity and Hydrogen Bonding Network in Water Clusters
TL;DR: In this paper, it has been shown that homodromic hydrogen bonding networks, i.e., those exhibiting donor-acceptor (da) arrangements between all water molecules, are associated with the largest nonadditivities among other networks present in low lying minima of small water clusters.