Sotiris Xantheas investigador
Xantheas, S.S. (Sotiris S.)
Xantheas, Sotiris S.
Xantheas, S.S.
VIAF ID: 45528976 (Personal)
Permalink: http://viaf.org/viaf/45528976
Preferred Forms
- 100 0 _ ‡a Sotiris Xantheas ‡c investigador
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- 100 1 _ ‡a Xantheas, S. S. ‡q (Sotiris S.)
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- 100 1 _ ‡a Xantheas, Sotiris S.
- 100 1 _ ‡a Xantheas, Sotiris S.
4xx's: Alternate Name Forms (9)
Works
Title | Sources |
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Cooperative roles of charge transfer and dispersion terms in hydrogen-bonded networks of (H2O)n, n = 6, 11, and 16 | |
Development of transferable interaction models for water. II. Accurate energetics of the first few water clusters from first principles | |
Deviation from the trans-Effect in Ligand-Exchange Reactions of Zeise's Ions PtCl3(C2H4)- with Heavier Halides (Br-, I-). | |
Dimerization of indanedioneketene to spiro-oxetanone: a theoretical study | |
The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron–Sulfur Cubanes | |
Efficient procedure for the numerical calculation of harmonic vibrational frequencies based on internal coordinates | |
Electronic origin of the dependence of hydrogen bond strengths on nearest-neighbor and next-nearest-neighbor hydrogen bonds in polyhedral water clusters (H2O)n, n = 8, 20 and 24 | |
Electronic Structure and Stability of [B12X12]2- (X = F-At): A Combined Photoelectron Spectroscopic and Theoretical Study. | |
Elucidating the mechanism behind the stabilization of multi-charged metal cations in water: a case study of the electronic states of microhydrated Mg2+, Ca2+ and Al3+. | |
An empirical correlation between the enthalpy of solution of aqueous salts and their ability to form hydrates | |
Encapsulation of Ar(n) complexes by calix[4]arene: endo- vs. exo-complexes | |
The flexible, polarizable, thole-type interaction potential for water (TTM2-F) revisited | |
Formation of Exotic Networks of Water Clusters in Helium Droplets Facilitated by the Presence of Neon Atoms | |
Ground and Excited States of the [Fe(H₂O)₆]²⁺ and [Fe(H₂O)₆]³⁺ Clusters: Insight into the Electronic Structure of the [Fe(H₂O)₆]²⁺-[Fe(H₂O)₆]³⁺ Complex. | |
High-level ab initio calculations for the four low-lying families of minima of (H2O)20. II. Spectroscopic signatures of the dodecahedron, fused cubes, face-sharing pentagonal prisms, and edge-sharing pentagonal prisms hydrogen bonding networks | |
Infrared detection of (H2O)20 isomers of exceptional stability: a drop-like and a face-sharing pentagonal prism cluster | |
Infrared spectrum of NH4+(H2O): Evidence for mode specific fragmentation | |
Insights in quantum dynamical effects in the infrared spectroscopy of liquid water from a semiclassical study with an ab initio-based flexible and polarizable force field | |
An intersection seam between the ground state of ozone and an excited state of like symmetrya) | |
Is electronegativity a useful descriptor for the pseudo-alkali metal NH4? | |
Isolating the Contributions of Specific Network Sites to the Diffuse Vibrational Spectrum of Interfacial Water with Isotopomer-Selective Spectroscopy of Cold Clusters | |
Isomers and conformational barriers of gas-phase nicotine, nornicotine, and their protonated forms. | |
Isotopomer-selective spectra of a single intact H2O molecule in the Cs(+)(D2O)5H2O isotopologue: Going beyond pattern recognition to harvest the structural information encoded in vibrational spectra | |
Low energy isomers of (H2O)25 from a hierarchical method based on Monte Carlo temperature basin paving and molecular tailoring approaches benchmarked by MP2 calculations | |
Low-energy networks of the T-cage | |
Lowest-energy structures of water clusters (H2O)11 and (H2O)13 | |
The Many-Body Expansion for Aqueous Systems Revisited: II. Alkali Metal and Halide Ion–Water Interactions | |
Mapping the temperature-dependent and network site-specific onset of spectral diffusion at the surface of a water cluster cage | |
Massively parallel quantum chemical density matrix renormalization group method | |
The Melting Temperature of Liquid Water with the Effective Fragment Potential | |
Mesoscale Polymer Dissolution Probed by Raman Spectroscopy and Molecular Simulations | |
Microhydration Effects on the Intermediates of the SN2 Reaction of Iodide Anion with Methyl Iodide | |
Molecular Dynamics Driven by the Many-Body Expansion (MBE-MD) | |
Molecular-Level Insight of the Effect of Hofmeister Anions on the Interfacial Surface Tension of a Model Protein. | |
Molecular origin of the difference in the HOH bend of the IR spectra between liquid water and ice | |
New experimental and theoretical approach to the heterogeneous hydrolysis of NO2: key role of molecular nitric acid and its complexes | |
Nuclear Quantum Effects in the Reorientation of Water | |
Observation of a remarkable temperature effect in the hydrogen bonding structure and dynamics of the CN(-)(H2O) cluster. | |
On the bonding nature of ozone (O3) and its sulfur-substituted analogues SO2, OS2, and S3: correlation between their biradical character and molecular properties | |
On the determination of monomer dissociation energies of small water clusters from photoionization experiments | |
On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer | |
Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H2O)n, n = 2-6, and several hexamer local minima at the CCSD(T) level of theory | |
The Origin of the Reactivity of the Criegee Intermediate: Implications for Atmospheric Particle Growth. | |
Ortho-para interconversion in cation-water complexes: The case of V+(H2O) and Nb+(H2O) clusters. | |
The Performance of Density Functionals for Sulfate-Water Clusters | |
Photodetachment of Isolated Bicarbonate Anion: Electron Binding Energy of HCO3(.). | |
Photofragment slice imaging studies of pyrrole and the Xe...pyrrole cluster. | |
Photofragmentation spectra and structures of Sr+Arn, n=2–8 clusters: Experiment and theory | |
The potential energy surface of the ground state of carbon dioxide | |
Probing the selectivity of Li and Na cations on noradrenaline at the molecular level | |
Promise and challenge of high-performance computing, with examples from molecular modelling. | |
Properties of perhalogenated {closo-B10} and {closo-B11} multiply charged anions and a critical comparison with {closo-B12} in the gas and the condensed phase | |
Pushing resolution in frequency and time: general discussion | |
Quantitative Account of the Bonding Properties of a Rubredoxin Model Complex [Fe(SCH<sub>3</sub>)<sub>4</sub>]<sup><i>q</i></sup>, <i>q</i> = −2, −1, +2, +3 | |
Rational design of an argon-binding superelectrophilic anion | |
Recent theoretical and experimental advances in hydrogen bonded clusters | |
The ring opening of cyclopropylidene to allene: key features of the accurate reaction surface | |
The role of hydrophobic surfaces in altering water-mediated peptide-peptide interactions in an aqueous environment | |
Role of water in electron-initiated processes and radical chemistry: issues and scientific advances | |
Snapshots of Proton Accommodation at a Microscopic Water Surface: Understanding the Vibrational Spectral Signatures of the Charge Defect in Cryogenically Cooled H(+)(H2O)(n=2-28) Clusters. | |
Solvent immersion imprint lithography. | |
The spectroscopic signature of the "all-surface" to "internally solvated" structural transition in water clusters in the n = 17-21 size regime. | |
Spying on the neighbors' pool | |
Stepwise hydration of the cyanide anion: a temperature-controlled photoelectron spectroscopy and ab initio computational study of CN-(H2O)n, n=2-5 | |
Structure of Gas Phase Monohydrated Nicotine: Implications for Nicotine’s Native Structure in the Acetylcholine Binding Protein | |
Structure of the calix[4]arene-(H2O) cluster: the world's smallest cup of water | |
Structure, vibrational spectrum, and ring puckering barrier of cyclobutane. | |
Structures and encapsulation motifs of functional molecules probed by laser spectroscopic and theoretical methods. | |
Study of NH stretching vibrations in small ammonia clusters by infrared spectroscopy in He droplets and ab initio calculations | |
A surprisingly simple correlation between the classical and quantum structural networks in liquid water | |
A systematic ab initio investigation of the open and ring structures of ozone | |
Tribute to Klaus Ruedenberg | |
Ultrafast dynamics of liquid water: frequency fluctuations of the OH stretch and the HOH bend | |
Universal scaling of potential energy functions describing intermolecular interactions. II. The halide-water and alkali metal-water interactions | |
Unusual inorganic biradicals: a theoretical analysis | |
Vapor phase infrared spectroscopy and ab initio fundamental anharmonic frequencies of ammonia borane | |
Why Is MP2-Water “Cooler” and “Denser” than DFT-Water? |