| 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 | 929 | 1993 |
| 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 | 771 | 1994 |
| 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 | 728 | 1996 |
| 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, 2004 | 619 | 2004 |
| Potential energy surfaces near intersections GJ Atchity, SS Xantheas, K Ruedenberg The Journal of chemical physics 95 (3), 1862-1876, 1991 | 528 | 1991 |
| Cooperativity and hydrogen bonding network in water clusters SS Xantheas Chemical Physics 258 (2-3), 225-231, 2000 | 496 | 2000 |
| 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 | 430 | 2002 |
| 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 | 430 | 1995 |
| 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 | 380 | 2008 |
| 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 | 293 | 2002 |
| 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 | 280 | 1993 |
| 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 | 279 | 1999 |
| Quantitative description of hydrogen bonding in chloride− water clusters SS Xantheas The Journal of Physical Chemistry 100 (23), 9703-9713, 1996 | 265 | 1996 |
| 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 | 240 | 1997 |
| 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 | 238 | 2009 |
| 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 | 236 | 2004 |
| Microscopic hydration of the fluoride anion OM Cabarcos, CJ Weinheimer, JM Lisy, SS Xantheas The Journal of chemical physics 110 (1), 5-8, 1999 | 233 | 1999 |
| Theoretical study of hydroxide ion-water clusters SS Xantheas Journal of the American Chemical Society 117 (41), 10373-10380, 1995 | 218 | 1995 |
| 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 | 216 | 1998 |
| 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 | 213 | 2002 |
Georgios FanourgakisVerified email at iesl.forth.gr
