Sotiris Xantheas - Dissemin

Papers authored by Sotiris Xantheas

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2002 Demeter Tzeli, Aristides Mavridis, Sotiris S. Xantheas

First Principles Examination of the Acetylene−Water Clusters, HCCH−(H2O)x,x= 2, 3, and 4

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Christian J. Burnham, Sotiris S. Xantheas

, Mark A. Miller, Brian E. Applegate, Roger E. Miller

The formation of cyclic water complexes by sequential ring insertion: Experiment and theory

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Thom H. Dunning, Robert J. Harrison, David Feller, Sotiris S. Xantheas

Promise and challenge of high-performance computing, with examples from molecular modelling

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Patrick R. McCurdy, Wayne P. Hess, Sotiris S. Xantheas

Nitric Acid−Water Complexes: Theoretical Calculations and Comparison to Experiment†

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Christian J. Burnham, Sotiris S. Xantheas

Development of transferable interaction models for water. III. Reparametrization of an all-atom polarizable rigid model (TTM2–R) from first principles

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Christian J. Burnham, Sotiris S. Xantheas

Development of Transferable Interaction Models for Water. I. Prominent Features of the Water Dimer Potential Energy Surface

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Sotiris S. Xantheas

, Christian J. Burnham, Robert J. Harrison

Development of Transferable Interaction Models for Water. II. Accurate Energetics of the First Few Water Clusters from First Principles

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C. J. Burnham, S. S. Xantheas

Development of transferable interaction models for water. IV. A flexible, all-atom polarizable potential (TTM2-F) based on geometry dependent charges derived from an ab initio monomer dipole moment surface

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2001 Demeter Tzeli, Aristides Mavridis, Sotiris S. Xantheas

A molecular level study of the aqueous microsolvation of acetylene

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2000 Sotiris S. Xantheas

Cooperativity and hydrogen bonding network in water clusters

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Demeter Tzeli, Aristides Mavridis, Sotiris S. Xantheas

A first principles study of the acetylene–water interaction

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Thomas A. Blake, Steven W. Sharpe, Sotiris S. Xantheas

Rotationally resolved spectroscopy of a librational fundamental band of hydrogen fluoride tetramer

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Enrique R. Batista, Sotiris S. Xantheas

, Hannes Jónsson

Electric fields in ice and near water clusters

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1999 Enrique R. Batista, Sotiris S. Xantheas

, Hannes Jónsson

Multipole moments of water molecules in clusters and ice Ih from first principles calculations

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Patrick Weis, Paul R. Kemper, Michael T. Bowers, Sotiris S. Xantheas

A New Determination of the Fluoride Ion−Water Bond Energy

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Orlando M. Cabarcos, Corey J. Weinheimer, James M. Lisy, Sotiris S. Xantheas

Microscopic hydration of the fluoride anion

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G. S. Fanourgakis, S. C. Farantos, Ch Lüder, M. Velegrakis, S. S. Xantheas

Photofragmentation spectra and potential energy surfaces of Sr+Ar2

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P. Ayotte, S. B. Nielsen, G. H. Weddle, Johnson, S. S. Xantheas

Spectroscopic observation of ion-induced water dinier dissociation in the X^-·(H2O)2 (X = F, Cl, Br, I) clusters

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Christian J. Burnham, Jichen Li, Sotiris S. Xantheas

, Maurice Leslie

The parametrization of a Thole-type all-atom polarizable water model from first principles and its application to the study of water clusters (n=2–21) and the phonon spectrum of ice Ih

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1998 Enrique R. Batista, Sotiris S. Xantheas

, Hannes Jónsson

Molecular multipole moments of water molecules in ice Ih

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Papers authored by Sotiris Xantheas