Sotiris S. Xantheas

发表

HydroNet: Benchmark Tasks for Preserving Intermolecular Interactions and Structural Motifs in Predictive and Generative Models for Molecular Data pdf

Ian Foster, Sutanay Choudhury, Jenna A. Bilbrey, 2020, ArXiv.

Structures and Encapsulation Motifs of Functional Molecules Probed by Laser Spectroscopic and Theoretical Methods

Sotiris S. Xantheas, Ryoji Kusaka, Yoshiya Inokuchi, 2010, Sensors.

Liquid water: obtaining the right answer for the right reasons

Robert J. Harrison, Alistair P. Rendell, Vinod Tipparaju, 2009, Proceedings of the Conference on High Performance Computing Networking, Storage and Analysis.

THE STRUCTURE, SPECTRA AND PUCKERING BARRIER OF CYCLOBUTANE: A THEORETICAL STUDY

Thomas A. Blake, Sotiris S. Xantheas, 2006 .

Massively parallel quantum chemical density matrix renormalization group method

Jan Brandejs, Ors Legeza, Karol Kowalski, 2021, J. Comput. Chem..

Ab initio studies of cyclic water clusters (H2O)n, n=1–6. I. Optimal structures and vibrational spectra

Sotiris S. Xantheas, Thom H. Dunning, T. Dunning, 1993 .

Second-order many-body perturbation study of ice Ih.

So Hirata, Xiao He, Sotiris S. Xantheas, 2012, The Journal of chemical physics.

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

Sotiris S. Xantheas, Christian J. Burnham, S. Xantheas, 2002 .

High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16

Edoardo Aprà, Sotiris S. Xantheas, Xiao Cheng Zeng, 2010 .

Accurate dipole polarizabilities for water clusters n=2-12 at the coupled-cluster level of theory and benchmarking of various density functionals.

Jeff R. Hammond, Karol Kowalski, Sotiris S. Xantheas, 2009, The Journal of chemical physics.

Low‐lying energy isomers and global minima of aqueous nanoclusters: Structures and spectroscopic features of the pentagonal dodecahedron (H2O)20 and (H3O)+(H2O)20

Sotiris S. Xantheas, S. Xantheas, 2012 .

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

Sotiris S. Xantheas, Christian J. Burnham, Maurice Leslie, 1999 .

A SYSTEMATIC AB INITIO INVESTIGATION OF THE OPEN AND RING STRUCTURES OF OZONE

Robert J. Harrison, J. Nieplocha, Holger Dachsel, 1998 .

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

Hannes Jónsson, Sotiris S. Xantheas, Enrique R. Batista, 1999 .

Ab initio studies of cyclic water clusters (H2O)n, n=1–6. II. Analysis of many‐body interactions

Sotiris S. Xantheas, S. Xantheas, 1994 .

"Morphing" of ab initio-based interaction potentials to spectroscopic accuracy: Application to Cl-(H2O)

Joel M. Bowman, Sotiris S. Xantheas, 2004 .

Development of transferable interaction models for water. II. Accurate energetics of the first few water clusters from first principles

Robert J. Harrison, Sotiris S. Xantheas, Christian J. Burnham, 2002 .

Quantitative Description of Hydrogen Bonding in Chloride−Water Clusters

Sotiris S. Xantheas, S. Xantheas, 1996 .

Fast electron correlation methods for molecular clusters in the ground and excited states

Marat Valiev, Michel Dupuis, Hideo Sekino, 2005 .

On the importance of the fragment relaxation energy terms in the estimation of the basis set superposition error correction to the intermolecular interaction energy

Sotiris S. Xantheas, S. Xantheas, 1996 .

Cooperativity and Hydrogen Bonding Network in Water Clusters

Sotiris S. Xantheas, S. Xantheas, 2000 .

A New Determination of the Fluoride Ion−Water Bond Energy

Sotiris S. Xantheas, Michael T. Bowers, Patrick Weis, 1999 .

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

Sotiris S. Xantheas, Christian J. Burnham, S. Xantheas, 2002 .

AB INITIO STUDIES OF CYCLIC WATER CLUSTERS (H2O)N, N=1-6. III: COMPARISON OF DENSITY FUNCTIONAL WITH MP2 RESULTS

Sotiris S. Xantheas, S. Xantheas, 1995 .

Spectroscopic Observation of Ion-Induced Water Dimer Dissociation in the X-·(H2O)2 (X = F, Cl, Br, I) Clusters

Steen Brøndsted Nielsen, Sotiris S. Xantheas, Mark A. Johnson, 1999 .