Sotiris Xantheas - Dissemin

Papers authored by Sotiris Xantheas

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2010 Vassiliki-Alexandra Glezakou, Stephen T. Elbert, Sotiris S. Xantheas

, Klaus Ruedenberg

Analysis of Bonding Patterns in the Valence Isoelectronic Series O3, S3, SO2, and OS2in Terms of Oriented Quasi-Atomic Molecular Orbitals†

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Evangelos G. Bakalbassis, Elizabeth Malamidou-Xenikaki, Spyros Spyroudis, Sotiris S. Xantheas

Dimerization of Indanedioneketene to Spiro-oxetanone: A Theoretical Study

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Francesco Paesani, Soohaeng Yoo, Huib J. Bakker, Sotiris S. Xantheas

Nuclear Quantum Effects in the Reorientation of Water

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Ryoji Kusaka, Inokuchi Yoshiya, Sotiris S. Xantheas

, Takayuki Ebata

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

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Xue Bin Wang, Xue-Bin Wang, Karol Kowalski, Lai-Sheng Wang, Sotiris S. Xantheas

Stepwise hydration of the cyanide anion: A temperature-controlled photoelectron spectroscopy and ab initio computational study of CN-(H2O)(n), n=2-5

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Jasper C. Werhahn, Stanislav Pandelov, George S. Fanourgakis, Hristo Iglev, Sotiris S. Xantheas

Hydrogen Bonds in Aqueous Hydrates: Experiment and Theory

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Takayuki Ebata, Naoya Hontama, Yoshiya Inokuchi

, Takeharu Haino, Edoardo Aprà, Sotiris S. Xantheas

Encapsulation of Arn complexes by calix[4]arene: endo- vs. exo-complexes

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2009 Jeff R. Hammond

, Niranjan Govind, Karol Kowalski, Jochen Autschbach

, Sotiris S. Xantheas

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

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Xiuquan Sun, Soohaeng Yoo, Sotiris S. Xantheas

, Liem X. Dang

The reorientation mechanism of hydroxide ions in water: A molecular dynamics study

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Soohaeng Yoo, Sotiris S. Xantheas

, Xiao Cheng Zeng

The Melting Temperature of Bulk Silicon From ab Initio Molecular Dynamics Simulations

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Francesco Paesani, Sotiris S. Xantheas

, Gregory A. Voth

Infrared Spectroscopy and Hydrogen-Bond Dynamics of Liquid Water from Centroid Molecular Dynamics with an Ab Initio-Based Force Field

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Xue Bin Wang, Xue-Bin Wang, Jasper C. Werhahn, Lai-Sheng Wang, Karol Kowalski, Alfred Laubereau, Sotiris S. Xantheas

Observation of a Remarkable Temperature Effect in the Hydrogen Bonding Structure and Dynamics of the CN-(H2O) Cluster

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Soohaeng Yoo, Xiao Cheng Zeng, Sotiris S. Xantheas

On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew–Burke–Ernzerhof and Becke–Lee–Yang–Parr functionals

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Soohaeng Yoo, Mikhail V. Kirov, Sotiris S. Xantheas

Low-Energy Networks of the T-Cage (H2O)24Cluster and Their Use in Constructing Periodic Unit Cells of the Structure I (sI) Hydrate Lattice

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Collin D. Wick, Sotiris S. Xantheas

Computational Investigation of the First Solvation Shell Structure of Interfacial and Bulk Aqueous Chloride and Iodide Ions †

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Edoardo Aprà, Alistair P. Rendell, Robert J. Harrison, Vinod Tipparaju, Wibe A. deJong, Sotiris S. Xantheas

Liquid water: obtaining the right answer for the right reasons.

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2008 M. Laura Lipciuc, Fengyan Wang, Xueming Yang, Theofanis N. Kitsopoulos, George S. Fanourgakis, Sotiris S. Xantheas

Cluster-Controlled Photofragmentation: The Case of the Xe-Pyrrole Cluster

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Mikhail V. Kirov, George S. Fanourgakis, Sotiris S. Xantheas

Identifying the Most Stable Networks in Polyhedral Water Clusters

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Shawn M. Kathmann, Gregory K. Schenter

, Sotiris S. Xantheas

On the Determination of Monomer Dissociation Energies of Small Water Clusters from Photoionization Experiments

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George S. Fanourgakis, Sotiris S. Xantheas

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 vibrational spectra of water clusters and liquid water

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Papers authored by Sotiris Xantheas