List of works - Sotiris Xantheas

A New, Dispersion-Driven Intermolecular Arrangement for the Benzene-Water Octamer Complex: Isomers and Analysis of their Vibrational Spectra

scientific article published on 13 July 2016

A benchmark photoelectron spectroscopic and theoretical study of the electronic stability of [BH]

scientific article published on 01 April 2019

A combined gas-phase photoelectron spectroscopic and theoretical study of Zeise's anion and its bromine and iodine analogues

scientific article published on 08 May 2012

A look inside the black box: Using graph-theoretical descriptors to interpret a Continuous-Filter Convolutional Neural Network (CF-CNN) trained on the global and local minimum energy structures of neutral water clusters

scientific article published on 01 July 2020

A quantitative account of quantum effects in liquid water

scientific article

A surprisingly simple correlation between the classical and quantum structural networks in liquid water

scientific article published on August 2017

A systematic ab initio investigation of the open and ring structures of ozone

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

scientific article published on 01 December 2009

An accurate and efficient computational protocol for obtaining the complete basis set limits of the binding energies of water clusters at the MP2 and CCSD(T) levels of theory: Application to (H2O)m, m = 2-6, 8, 11, 16, and 17

scientific article published on 01 June 2015

An empirical correlation between the enthalpy of solution of aqueous salts and their ability to form hydrates

scientific article published on 01 September 2010

An intersection seam between the ground state of ozone and an excited state of like symmetrya)

Analysis of bonding patterns in the valence isoelectronic series O(3), S(3), SO(2), and OS(2) in terms of oriented quasi-atomic molecular orbitals

scientific article published on 01 August 2010

Aqueous solutions and their interfaces

scientific article published on 01 April 2009

Atlas of putative minima and low-lying energy networks of water clusters n = 3-25

scientific article published on 01 December 2019

Benchmark Electronic Structure Calculations for HO(HO) , n = 0-5, Clusters and Tests of an Existing 1,2,3-Body Potential Energy Surface with a New 4-Body Correction

scientific article published on 28 August 2018

Benchmark theoretical study of the π-π binding energy in the benzene dimer

Beyond Badger's Rule: The Origins and Generality of the Structure-Spectra Relationship of Aqueous Hydrogen Bonds

scientific article published on 14 February 2019

Characterization of the alkali metal oxalates (MC2O4-) and their formation by CO2 reduction via the alkali metal carbonites (MCO2-)

scientific article published on 01 April 2020

Cluster-controlled photofragmentation: the case of the Xe-pyrrole cluster

scientific article

Communication: The effect of dispersion corrections on the melting temperature of liquid water

scientific article published on 01 March 2011

Communication: Water activation and splitting by single metal-atom anions

scientific article published on 01 December 2018

Competition between van der Waals and hydrogen bonding interactions: structure of the trans-1-naphthol/N(2) cluster

scientific article published in October 2005

Computational chemistry: Dances with hydrogen cations

scientific article published in Nature

Computational investigation of the first solvation shell structure of interfacial and bulk aqueous chloride and iodide ions

scientific article published on 01 April 2009

Controlling internal degrees: general discussion

scientific article published on 01 July 2019

Cooperative roles of charge transfer and dispersion terms in hydrogen-bonded networks of (H2O)n, n = 6, 11, and 16

scientific article published on 23 July 2013

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

article by Sotiris Xantheas et al published 22 January 2002 in Journal of Chemical Physics

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

scientific article published on 01 February 2008

Deviation from the trans-Effect in Ligand-Exchange Reactions of Zeise's Ions PtCl3(C2H4)- with Heavier Halides (Br-, I-).

scientific article published on 16 January 2018

Dimerization of indanedioneketene to spiro-oxetanone: a theoretical study

scientific article published on August 2010

Efficient procedure for the numerical calculation of harmonic vibrational frequencies based on internal coordinates

scientific article published on 5 March 2013

Electronic Structure and Stability of [B12X12]2- (X = F-At): A Combined Photoelectron Spectroscopic and Theoretical Study.

scientific article

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

scientific article published on 01 July 2016

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+.

scientific article

Encapsulation of Ar(n) complexes by calix[4]arene: endo- vs. exo-complexes

scientific article

Formation of Exotic Networks of Water Clusters in Helium Droplets Facilitated by the Presence of Neon Atoms

scientific article published on 3 March 2017

Going large(r): general discussion

scientific article published on 01 July 2019

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

scientific article published in April 2015

High-level ab initio calculations for the four low-lying families of minima of (H2O)20. I. Estimates of MP2/CBS binding energies and comparison with empirical potentials

scientific article published on 01 August 2004

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

scientific article

High-resolution infrared spectroscopy in the 1,200-1,300 cm(-1) region and accurate theoretical estimates for the structure and ring-puckering barrier of perfluorocyclobutane

scientific article published on 06 July 2007

Infrared detection of (H2O)20 isomers of exceptional stability: a drop-like and a face-sharing pentagonal prism cluster

scientific article published on 01 December 2014

Infrared spectroscopy and hydrogen-bond dynamics of liquid water from centroid molecular dynamics with an ab initio-based force field

scientific article published in October 2009

Infrared spectrum of NH4+(H2O): Evidence for mode specific fragmentation

scientific article published on 01 February 2007

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

scientific article published on December 2011

Is Electronegativity a Useful Descriptor for the Pseudo‐Alkali Metal NH4? ⬇️

scientific article published on September 19, 2011

Isolating the Contributions of Specific Network Sites to the Diffuse Vibrational Spectrum of Interfacial Water with Isotopomer-Selective Spectroscopy of Cold Clusters

scientific article published on 03 December 2020

Isomers and conformational barriers of gas-phase nicotine, nornicotine, and their protonated forms

scientific article published on 4 April 2014

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

scientific article published on 01 February 2016

Laser spectroscopic and theoretical studies of encapsulation complexes of calix[4]arene.

scientific article

Liquid water

scientific article

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

scientific article published on 01 October 2014

Low-energy networks of the T-cage (H2O)24 cluster and their use in constructing periodic unit cells of the structure I (sI) hydrate lattice

scientific article

Lowest-energy structures of water clusters (H2O)11 and (H2O)13

scientific article published on 01 October 2006

Mapping the temperature-dependent and network site-specific onset of spectral diffusion at the surface of a water cluster cage

scientific article published on 06 October 2020

Massively parallel quantum chemical density matrix renormalization group method

scientific article published on 30 December 2020

Mesoscale Polymer Dissolution Probed by Raman Spectroscopy and Molecular Simulations

scientific article published on 30 September 2016

Microhydration Effects on the Intermediates of the SN2 Reaction of Iodide Anion with Methyl Iodide

Microhydration effects on the intermediates of the S(N)2 reaction of iodide anion with methyl iodide

scientific article published on 30 January 2013

Modular Polymer Biosensors by Solvent Immersion Imprint Lithography

scientific article

Molecular Dynamics Driven by the Many-Body Expansion (MBE-MD)

scientific article published on 01 November 2021

Molecular origin of the difference in the HOH bend of the IR spectra between liquid water and ice

scientific article published on 01 February 2013

Molecular-Level Insight of the Effect of Hofmeister Anions on the Interfacial Surface Tension of a Model Protein

scientific article

New experimental and theoretical approach to the heterogeneous hydrolysis of NO2: key role of molecular nitric acid and its complexes

scientific article

Nuclear Quantum Effects in the Reorientation of Water

article published in 2010

Observation of a remarkable temperature effect in the hydrogen bonding structure and dynamics of the CN(-)(H2O) cluster

scientific article published in September 2009

On the bonding nature of ozone (O3) and its sulfur-substituted analogues SO2, OS2, and S3: correlation between their biradical character and molecular properties

scientific article published on 05 February 2014

On the determination of monomer dissociation energies of small water clusters from photoionization experiments

scientific article published on 12 February 2008

On the phase diagram of water with density functional theory potentials: The melting temperature of ice I(h) with the Perdew-Burke-Ernzerhof and Becke-Lee-Yang-Parr functionals

scientific article published on 01 June 2009

On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer

scientific article published on 01 March 2015

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

scientific article published in September 2013

Ortho-para interconversion in cation-water complexes: The case of V+(H2O) and Nb+(H2O) clusters.

scientific article

Photodetachment of Isolated Bicarbonate Anion: Electron Binding Energy of HCO3(.).

scientific article published on 29 April 2011

Photofragment slice imaging studies of pyrrole and the Xe...pyrrole cluster.

scientific article

Photofragmentation spectra and structures of Sr+Arn, n=2–8 clusters: Experiment and theory

Potential energy surfaces of ozone. I

scientific article

Probing the selectivity of Li and Na cations on noradrenaline at the molecular level

scientific article published on 01 July 2019

Promise and challenge of high-performance computing, with examples from molecular modelling.

scientific article

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

scientific article published on 01 March 2019

Pushing resolution in frequency and time: general discussion

scientific article published on 01 July 2019

Quantitative Account of the Bonding Properties of a Rubredoxin Model Complex [Fe(SCH3)4]q, q = −2, −1, +2, +3

scientific article published on 21 September 2021

Rational design of an argon-binding superelectrophilic anion

scientific article published on 05 April 2019

Role of water in electron-initiated processes and radical chemistry: issues and scientific advances

scientific article

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

scientific article published in November 2012

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.

scientific article published on 09 July 2015

Solvent immersion imprint lithography

scientific article published on 2 May 2014

Spying on the neighbors' pool

scientific article

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

scientific article published on 01 March 2010

Structure of Gas Phase Monohydrated Nicotine: Implications for Nicotine’s Native Structure in the Acetylcholine Binding Protein

scientific article published in 2022

Structure of the calix[4]arene-(H2O) cluster: the world's smallest cup of water

scientific article published on 01 March 2010

Structure, vibrational spectrum, and ring puckering barrier of cyclobutane.

scientific article published on September 2006

Structures and encapsulation motifs of functional molecules probed by laser spectroscopic and theoretical methods.

scientific article

Study of NH stretching vibrations in small ammonia clusters by infrared spectroscopy in He droplets and ab initio calculations

scientific article

The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron–Sulfur Cubanes

scientific article published on 16 January 2022

The Many-Body Expansion for Aqueous Systems Revisited: I. Water-Water Interactions

scientific article published on 16 October 2020

The Many-Body Expansion for Aqueous Systems Revisited: II. Alkali Metal and Halide Ion–Water Interactions

scientific article published on 12 March 2021

The Melting Temperature of Liquid Water with the Effective Fragment Potential

scientific article published on 28 August 2015

The Origin of the Reactivity of the Criegee Intermediate: Implications for Atmospheric Particle Growth.

scientific article published on 4 December 2015

The Performance of Density Functionals for Sulfate-Water Clusters

scientific article published on 21 February 2013

The activation of carbon dioxide by first row transition metals (Sc-Zn)

scientific article published on 01 October 2018

The bend angle of water in ice Ih and liquid water: The significance of implementing the nonlinear monomer dipole moment surface in classical interaction potentials

scientific article published on 01 May 2006

The binding energies of the D2d and S4 water octamer isomers: high-level electronic structure and empirical potential results

scientific article published on 01 January 2004

The flexible, polarizable, thole-type interaction potential for water (TTM2-F) revisited

scientific article published on 01 March 2006

The potential energy surface of the ground state of carbon dioxide

The ring opening of cyclopropylidene to allene: global features of the reaction surface

scientific article

The ring opening of cyclopropylidene to allene: key features of the accurate reaction surface

scientific article

The role of hydrophobic surfaces in altering water-mediated peptide-peptide interactions in an aqueous environment

scientific article published on 19 January 2011

The spectroscopic signature of the "all-surface" to "internally solvated" structural transition in water clusters in the n = 17-21 size regime

scientific article published in May 2005

Tribute to Klaus Ruedenberg

scientific article published on 01 August 2010

Ultrafast Dynamics of Liquid Water: Energy Relaxation and Transfer Processes of the OH Stretch and the HOH Bend

scientific article published on 16 June 2015

Ultrafast dynamics of liquid water: frequency fluctuations of the OH stretch and the HOH bend

scientific article published on 01 July 2013

Universal scaling of potential energy functions describing intermolecular interactions. I. Foundations and scalable forms of new generalized Mie, Lennard-Jones, Morse, and Buckingham exponential-6 potentials

scientific article published on 01 August 2014

Universal scaling of potential energy functions describing intermolecular interactions. II. The halide-water and alkali metal-water interactions

scientific article published on 01 August 2014

Unusual inorganic biradicals: a theoretical analysis

scientific article

Vapor phase infrared spectroscopy and ab initio fundamental anharmonic frequencies of ammonia borane

scientific article published on 16 March 2012

Why Is MP2-Water “Cooler” and “Denser” than DFT-Water?

scientific article published on 01 February 2016

List of works by Sotiris Xantheas

A New, Dispersion-Driven Intermolecular Arrangement for the Benzene-Water Octamer Complex: Isomers and Analysis of their Vibrational Spectra

A benchmark photoelectron spectroscopic and theoretical study of the electronic stability of [BH]

A combined gas-phase photoelectron spectroscopic and theoretical study of Zeise's anion and its bromine and iodine analogues

A look inside the black box: Using graph-theoretical descriptors to interpret a Continuous-Filter Convolutional Neural Network (CF-CNN) trained on the global and local minimum energy structures of neutral water clusters

A quantitative account of quantum effects in liquid water

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

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

An accurate and efficient computational protocol for obtaining the complete basis set limits of the binding energies of water clusters at the MP2 and CCSD(T) levels of theory: Application to (H2O)m, m = 2-6, 8, 11, 16, and 17

An empirical correlation between the enthalpy of solution of aqueous salts and their ability to form hydrates

An intersection seam between the ground state of ozone and an excited state of like symmetrya)

Analysis of bonding patterns in the valence isoelectronic series O(3), S(3), SO(2), and OS(2) in terms of oriented quasi-atomic molecular orbitals

Aqueous solutions and their interfaces

Atlas of putative minima and low-lying energy networks of water clusters n = 3-25

Benchmark Electronic Structure Calculations for HO(HO) , n = 0-5, Clusters and Tests of an Existing 1,2,3-Body Potential Energy Surface with a New 4-Body Correction

Benchmark theoretical study of the π-π binding energy in the benzene dimer

Beyond Badger's Rule: The Origins and Generality of the Structure-Spectra Relationship of Aqueous Hydrogen Bonds

Characterization of the alkali metal oxalates (MC2O4-) and their formation by CO2 reduction via the alkali metal carbonites (MCO2-)

Cluster-controlled photofragmentation: the case of the Xe-pyrrole cluster

Communication: The effect of dispersion corrections on the melting temperature of liquid water

Communication: Water activation and splitting by single metal-atom anions

Competition between van der Waals and hydrogen bonding interactions: structure of the trans-1-naphthol/N(2) cluster

Computational chemistry: Dances with hydrogen cations

Computational investigation of the first solvation shell structure of interfacial and bulk aqueous chloride and iodide ions

Controlling internal degrees: general discussion

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

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

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

Efficient procedure for the numerical calculation of harmonic vibrational frequencies based on internal coordinates

Electronic Structure and Stability of [B12X12]2- (X = F-At): A Combined Photoelectron Spectroscopic and Theoretical Study.

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

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+.

Encapsulation of Ar(n) complexes by calix[4]arene: endo- vs. exo-complexes

Formation of Exotic Networks of Water Clusters in Helium Droplets Facilitated by the Presence of Neon Atoms

Going large(r): general discussion

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. I. Estimates of MP2/CBS binding energies and comparison with empirical potentials

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

High-resolution infrared spectroscopy in the 1,200-1,300 cm(-1) region and accurate theoretical estimates for the structure and ring-puckering barrier of perfluorocyclobutane

Infrared detection of (H2O)20 isomers of exceptional stability: a drop-like and a face-sharing pentagonal prism cluster

Infrared spectroscopy and hydrogen-bond dynamics of liquid water from centroid molecular dynamics with an ab initio-based force field

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

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

Laser spectroscopic and theoretical studies of encapsulation complexes of calix[4]arene.

Liquid water

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 (H2O)24 cluster and their use in constructing periodic unit cells of the structure I (sI) hydrate lattice

Lowest-energy structures of water clusters (H2O)11 and (H2O)13

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

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

Microhydration effects on the intermediates of the S(N)2 reaction of iodide anion with methyl iodide

Modular Polymer Biosensors by Solvent Immersion Imprint Lithography

Molecular Dynamics Driven by the Many-Body Expansion (MBE-MD)

Molecular origin of the difference in the HOH bend of the IR spectra between liquid water and ice

Molecular-Level Insight of the Effect of Hofmeister Anions on the Interfacial Surface Tension of a Model Protein

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 phase diagram of water with density functional theory potentials: The melting temperature of ice I(h) with the Perdew-Burke-Ernzerhof and Becke-Lee-Yang-Parr functionals

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

Ortho-para interconversion in cation-water complexes: The case of V+(H2O) and Nb+(H2O) 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

Potential energy surfaces of ozone. I

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