Sotiris S. Xantheas
Sotiris S. Xantheas
Laboratory Fellow, PNNL / Chemistry, University of Washington
確認したメール アドレス: pnnl.gov - ホームページ
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Ab initio studies of cyclic water clusters (H2O)n, n=1–6. I. Optimal structures and vibrational spectra
SS Xantheas, TH Dunning Jr
The Journal of chemical physics 99 (11), 8774-8792, 1993
8681993
Ab initio studies of cyclic water clusters (H2O)n, n=1–6. II. Analysis of many‐body interactions
SS Xantheas
The Journal of chemical physics 100 (10), 7523-7534, 1994
7061994
On the importance of the fragment relaxation energy terms in the estimation of the basis set superposition error correction to the intermolecular interaction energy
SS Xantheas
The Journal of chemical physics 104 (21), 8821-8824, 1996
6801996
Role of water in electron-initiated processes and radical chemistry: Issues and scientific advances
BC Garrett, DA Dixon, DM Camaioni, DM Chipman, MA Johnson, ...
Chemical Reviews 105 (1), 355-390, 2005
5082005
Potential energy surfaces near intersections
GJ Atchity, SS Xantheas, K Ruedenberg
The Journal of chemical physics 95 (3), 1862-1876, 1991
4761991
Cooperativity and hydrogen bonding network in water clusters
SS Xantheas
Chemical Physics 258 (2-3), 225-231, 2000
4192000
Ab initio studies of cyclic water clusters (H2O)n, n=1–6. III. Comparison of density functional with MP2 results
SS Xantheas
The Journal of chemical physics 102 (11), 4505-4517, 1995
3971995
Development of transferable interaction models for water. II. Accurate energetics of the first few water clusters from first principles
SS Xantheas, CJ Burnham, RJ Harrison
The Journal of chemical physics 116 (4), 1493-1499, 2002
3952002
Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the …
GS Fanourgakis, SS Xantheas
The Journal of chemical physics 128 (7), 074506, 2008
3342008
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 …
CJ Burnham, SS Xantheas
The Journal of chemical physics 116 (12), 5115-5124, 2002
2632002
The structure of the water trimer from ab initio calculations
SS Xantheas, TH Dunning Jr
The Journal of chemical physics 98 (10), 8037-8040, 1993
2581993
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 …
CJ Burnham, J Li, SS Xantheas, M Leslie
The Journal of chemical physics 110 (9), 4566-4581, 1999
2501999
Quantitative Description of Hydrogen Bonding in Chloride− Water Clusters
SS Xantheas
The Journal of Physical Chemistry 100 (23), 9703-9713, 1996
2411996
Contribution of many-body terms to the energy for small water clusters: A comparison of ab initio calculations and accurate model potentials
MP Hodges, AJ Stone, SS Xantheas
The Journal of Physical Chemistry A 101 (48), 9163-9168, 1997
2221997
High-level ab initio calculations for the four low-lying families of minima of I. Estimates of MP2/CBS binding energies and comparison with empirical …
GS Fanourgakis, E Apra, SS Xantheas
The Journal of chemical physics 121 (6), 2655-2663, 2004
2202004
Microscopic hydration of the fluoride anion
OM Cabarcos, CJ Weinheimer, JM Lisy, SS Xantheas
The Journal of chemical physics 110 (1), 5-8, 1999
2191999
On the phase diagram of water with density functional theory potentials: The melting temperature of ice with the Perdew–Burke–Ernzerhof and Becke–Lee–Yang …
S Yoo, XC Zeng, SS Xantheas
The Journal of chemical physics 130 (22), 221102, 2009
2122009
Molecular multipole moments of water molecules in ice Ih
ER Batista, SS Xantheas, H Jónsson
The Journal of chemical physics 109 (11), 4546-4551, 1998
2031998
Development of transferable interaction models for water. III. Reparametrization of an all-atom polarizable rigid model (TTM2–R) from first principles
CJ Burnham, SS Xantheas
The Journal of chemical physics 116 (4), 1500-1510, 2002
1972002
Theoretical study of hydroxide ion-water clusters
SS Xantheas
Journal of the American Chemical Society 117 (41), 10373-10380, 1995
1911995
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