Sotiris Xantheas
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Why Is Sotiris Xantheas Influential?
(Suggest an Edit or Addition)According to Wikipedia, Sotiris S. Xantheas is a Laboratory Fellow in the Advanced Computing, Mathematics and Data Division at Pacific Northwest National Laboratory in Richland, WA and an Affiliate Professor, UW - PNNL Distinguished Faculty Fellow in the Department of Chemistry at the University of Washington in Seattle, WA, USA . He is an adjunct professor in the Department of Mathematics and Statistics at Washington State University in Pullman, WA, USA , and a specially appointed professor in the World Research Hub Initiative at the Tokyo Technological Institute in Tokyo, Japan .
Sotiris Xantheas's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Ab initio studies of cyclic water clusters (H2O)n, n=1–6. I. Optimal structures and vibrational spectra (1993) (585)
- Ab initio studies of cyclic water clusters (H2O)n, n=1–6. II. Analysis of many‐body interactions (1994) (513)
- On the importance of the fragment relaxation energy terms in the estimation of the basis set superposition error correction to the intermolecular interaction energy (1996) (482)
- Role of water in electron-initiated processes and radical chemistry: issues and scientific advances. (2005) (390)
- Cooperativity and Hydrogen Bonding Network in Water Clusters (2000) (341)
- 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. (2008) (317)
- Development of transferable interaction models for water. II. Accurate energetics of the first few water clusters from first principles (2002) (300)
- AB INITIO STUDIES OF CYCLIC WATER CLUSTERS (H2O)N, N=1-6. III: COMPARISON OF DENSITY FUNCTIONAL WITH MP2 RESULTS (1995) (288)
- 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 (2002) (203)
- 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 (1999) (201)
- 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. (2009) (198)
- The structure of the water trimer from ab initio calculations (1993) (185)
- 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. (2004) (160)
- Molecular multipole moments of water molecules in ice Ih (1998) (156)
- Development of transferable interaction models for water. III. Reparametrization of an all-atom polarizable rigid model (TTM2–R) from first principles (2002) (153)
- Contribution of Many-Body Terms to the Energy for Small Water Clusters: A Comparison of ab Initio Calculations and Accurate Model Potentials (1997) (151)
- Quantitative Description of Hydrogen Bonding in Chloride−Water Clusters (1996) (149)
- Microscopic hydration of the fluoride anion (1999) (147)
- Communication: The effect of dispersion corrections on the melting temperature of liquid water. (2011) (145)
- The flexible, polarizable, thole-type interaction potential for water (TTM2-F) revisited. (2006) (143)
- Theoretical Study of Hydroxide Ion-Water Clusters (1995) (138)
- High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16 (2010) (136)
- The formation of cyclic water complexes by sequential ring insertion: Experiment and theory (2002) (113)
- Infrared spectroscopy and hydrogen-bond dynamics of liquid water from centroid molecular dynamics with an ab initio-based force field. (2009) (111)
- Fast electron correlation methods for molecular clusters in the ground and excited states (2005) (111)
- The binding energies of the D2d and S4 water octamer isomers: high-level electronic structure and empirical potential results. (2004) (104)
- Potential energy surfaces of ozone. I (1991) (104)
- Development of transferable interaction models for water. I. Prominent features of the water dimer potential energy surface (2002) (101)
- 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. (2013) (99)
- Spectroscopic Observation of Ion-Induced Water Dimer Dissociation in the X-·(H2O)2 (X = F, Cl, Br, I) Clusters (1999) (96)
- New experimental and theoretical approach to the heterogeneous hydrolysis of NO2: key role of molecular nitric acid and its complexes. (2006) (92)
- 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. (2015) (91)
- Theoretical estimate of the enthalpy of formation of sulfhydryl radical (HSO) and HSO-SOH isomerization energy (1993) (87)
- Multipole moments of water molecules in clusters and ice Ih from first principles calculations (1999) (87)
- Accurate dipole polarizabilities for water clusters n=2-12 at the coupled-cluster level of theory and benchmarking of various density functionals. (2009) (82)
- Structures and Energetics of F-(H2O)n, n = 1-3 Clusters from ab Initio Calculations (1994) (80)
- Nitric Acid−Water Complexes: Theoretical Calculations and Comparison to Experiment† (2002) (75)
- Critical Study of Fluoride−Water Interactions (1996) (73)
- A quantitative account of quantum effects in liquid water. (2006) (72)
- 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. (2005) (72)
- Identifying the most stable networks in polyhedral water clusters (2008) (71)
- Benchmark theoretical study of the π-π binding energy in the benzene dimer. (2014) (70)
- The Performance of Density Functionals for Sulfate-Water Clusters. (2013) (68)
- Computational investigation of the first solvation shell structure of interfacial and bulk aqueous chloride and iodide ions. (2009) (68)
- Second-order many-body perturbation study of ice Ih. (2012) (68)
- Lowest-energy structures of water clusters (H2O)11 and (H2O)13. (2006) (67)
- The spectroscopic signature of the "all-surface" to "internally solvated" structural transition in water clusters in the n = 17-21 size regime. (2005) (64)
- Nuclear Quantum Effects in the Reorientation of Water (2010) (60)
- 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. (2006) (59)
- Predicting the Proton Affinities of H2O and NH3 (1998) (58)
- 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. (2011) (57)
- The water dimer II: Theoretical investigations (2018) (57)
- On the bonding nature of ozone (O3) and its sulfur-substituted analogues SO2, OS2, and S3: correlation between their biradical character and molecular properties. (2014) (56)
- Infrared spectrum of NH4+(H2O): evidence for mode specific fragmentation. (2007) (56)
- Interaction potential of Al3+ in water from first principles calculations (1997) (55)
- An intersection seam between the ground state of ozone and an excited state of like symmetrya) (1990) (55)
- Study of NH stretching vibrations in small ammonia clusters by infrared spectroscopy in He droplets and ab initio calculations. (2007) (54)
- Liquid water: obtaining the right answer for the right reasons (2009) (53)
- Anharmonic Vibrational Spectroscopy of the F-(H2O)n Complexes, n = 1, 2 (2003) (52)
- 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. (2009) (52)
- Recent theoretical and experimental advances in hydrogen bonded clusters (2000) (52)
- Ab-Initio Total Energy Studies of the Static and Dynamical Properties of Ice Ih (1997) (51)
- Unusual inorganic biradicals: a theoretical analysis. (2013) (50)
- A New Determination of the Fluoride Ion−Water Bond Energy (1999) (48)
- INVESTIGATION OF ACETYL CHLORIDE PHOTODISSOCIATION BY PHOTOFRAGMENT IMAGING (1994) (47)
- Theoretical studies of sulfurous species of importance in atmospheric chemistry. 1. Characterization of the mercaptooxy (HSO) and hydroxythio (SOH) isomers (1993) (46)
- Probing Temperature Effects on the Hydrogen Bonding Network of the Cl-(H2O)2 Cluster (1999) (46)
- 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. (2015) (46)
- A SYSTEMATIC AB INITIO INVESTIGATION OF THE OPEN AND RING STRUCTURES OF OZONE (1998) (44)
- Why Is MP2-Water "Cooler" and "Denser" than DFT-Water? (2016) (43)
- Electronic Structure and Stability of [B12X12]2- (X = F-At): A Combined Photoelectron Spectroscopic and Theoretical Study. (2017) (41)
- Photofragment slice imaging studies of pyrrole and the Xe...pyrrole cluster. (2007) (41)
- Electric fields in ice and near water clusters (2000) (41)
- Enhancement of hydrogen storage capacity in hydrate lattices (2012) (40)
- Structure of the calix[4]arene-(H2O) cluster: the world's smallest cup of water. (2010) (38)
- Photofragmentation spectra and structures of Sr+Arn, n=2–8 clusters: Experiment and theory (1998) (38)
- Molecular origin of the difference in the HOH bend of the IR spectra between liquid water and ice. (2013) (38)
- First Principles Examination of the Acetylene-Water Clusters, HCCH-(H2O)x, x ) 2, 3, and 4 (2002) (38)
- The ring opening of cyclopropylidene to allene: global features of the reaction surface (1991) (37)
- Rational design of an argon-binding superelectrophilic anion (2019) (37)
- Structures of anion-water clusters: H-(H2O)n, n = 1-3 (1992) (36)
- Low‐lying energy isomers and global minima of aqueous nanoclusters: Structures and spectroscopic features of the pentagonal dodecahedron (H2O)20 and (H3O)+(H2O)20 (2012) (35)
- Significance of higher-order many-body interaction energy terms in water clusters and bulk water (1996) (35)
- The Origin of the Reactivity of the Criegee Intermediate: Implications for Atmospheric Particle Growth. (2016) (34)
- Massively parallel quantum chemical density matrix renormalization group method (2020) (33)
- On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer. (2015) (32)
- Exploiting regularity in systematic sequences of wavefunctions which approach the full CI limit (1992) (31)
- The ring opening of cyclopropylidene to allene: key features of the accurate reaction surface (1991) (29)
- Ultrafast dynamics of liquid water: frequency fluctuations of the OH stretch and the HOH bend. (2013) (29)
- Beyond Badger's Rule: The Origins and Generality of the Structure-Spectra Relationship of Aqueous Hydrogen Bonds. (2019) (28)
- Atlas of putative minima and low-lying energy networks of water clusters n = 3-25. (2019) (28)
- Benchmark Electronic Structure Calculations for H3O+(H2O) n, n = 0-5, Clusters and Tests of an Existing 1,2,3-Body Potential Energy Surface with a New 4-Body Correction. (2018) (27)
- A first principles study of the acetylene–water interaction (2000) (27)
- Ultrafast Dynamics of Liquid Water: Energy Relaxation and Transfer Processes of the OH Stretch and the HOH Bend. (2015) (25)
- The reorientation mechanism of hydroxide ions in water: A molecular dynamics study (2009) (25)
- 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. (2010) (25)
- Microhydration Effects on the Intermediates of the (I- + CH3I) SN2 Reaction (2013) (25)
- The Hamiltonian for a weakly interacting trimer of polyatomic monomers (1995) (23)
- Infrared detection of (H2O)20 isomers of exceptional stability: a drop-like and a face-sharing pentagonal prism cluster. (2014) (23)
- Solvent immersion imprint lithography. (2014) (23)
- Stepwise hydration of the cyanide anion: a temperature-controlled photoelectron spectroscopy and ab initio computational study of CN-(H2O)n, n=2-5. (2010) (22)
- Potential energy surfaces of carbon dioxide (1994) (22)
- Cooperative roles of charge transfer and dispersion terms in hydrogen-bonded networks of (H2O)n, n = 6, 11, and 16. (2013) (22)
- The dissociation energies of NF(X 3Σ−) and NCl(X 3Σ−) (1997) (22)
- Refined energetic ordering for sulphate–water (n = 3–6) clusters using high-level electronic structure calculations (2012) (22)
- Computational chemistry: Dances with hydrogen cations (2009) (21)
- 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. (2016) (20)
- 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. (2014) (19)
- Laser spectroscopic and theoretical studies of encapsulation complexes of calix[4]arene. (2011) (19)
- Communication: Water activation and splitting by single metal-atom anions. (2018) (18)
- A benchmark photoelectron spectroscopic and theoretical study of the electronic stability of [B12H12]2. (2019) (18)
- Spectroscopic constants of the X 2Σ+ and A 2Π states of Sr+Ar from first principles: Comparison with experiment (1998) (18)
- Formation of Exotic Networks of Water Clusters in Helium Droplets Facilitated by the Presence of Neon Atoms. (2017) (17)
- The melting temperature of bulk silicon from ab initio molecular dynamics simulations (2009) (17)
- 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. (2014) (17)
- Rotationally resolved spectroscopy of a librational fundamental band of hydrogen fluoride tetramer (2000) (17)
- Is electronegativity a useful descriptor for the pseudo-alkali metal NH4? (2011) (16)
- Vapor phase infrared spectroscopy and ab initio fundamental anharmonic frequencies of ammonia borane. (2012) (16)
- Anharmonic vibrational spectra of hydrogen bonded clusters: comparison between higher energy derivative and mean-field grid based methods (2006) (16)
- The ring opening of cyclopropylidene to allene and the isomerization of allene:ab initio interpretation of the electronic rearrangements in terms of quasi-atomic orbitals (1991) (16)
- The Many-Body Expansion for Aqueous Systems Revisited: I. Water-Water Interactions. (2020) (16)
- Universal scaling of potential energy functions describing intermolecular interactions. II. The halide-water and alkali metal-water interactions. (2014) (15)
- "Morphing" of ab initio-based interaction potentials to spectroscopic accuracy: Application to Cl-(H2O) (2004) (15)
- 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. (2015) (15)
- Dynamics of Weak, Bifurcated and Strong Hydrogen Bonds in Lithium Nitrate Trihydrate (2011) (14)
- Photodetachment of Isolated Bicarbonate Anion: Electron Binding Energy of HCO3(.). (2011) (14)
- Structures and Encapsulation Motifs of Functional Molecules Probed by Laser Spectroscopic and Theoretical Methods (2010) (14)
- Promise and challenge of high-performance computing, with examples from molecular modelling (2002) (13)
- A molecular level study of the aqueous microsolvation of acetylene (2001) (13)
- Structure, vibrational spectrum, and ring puckering barrier of cyclobutane. (2006) (13)
- 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. (2019) (13)
- An empirical correlation between the enthalpy of solution of aqueous salts and their ability to form hydrates. (2010) (13)
- Towards complete assignment of the infrared spectrum of the protonated water cluster H+(H2O)21 (2021) (12)
- Molecular-Level Insight of the Effect of Hofmeister Anions on the Interfacial Surface Tension of a Model Protein. (2017) (12)
- Cluster-controlled photofragmentation: the case of the Xe-pyrrole cluster. (2008) (12)
- Isomers and conformational barriers of gas-phase nicotine, nornicotine, and their protonated forms. (2014) (11)
- The potential energy surface of the ground state of carbon dioxide (1990) (11)
- Encapsulation of Ar(n) complexes by calix[4]arene: endo- vs. exo-complexes. (2010) (11)
- Unimolecular and hydrolysis channels for the detachment of water from microsolvated alkaline earth dication (Mg2+, Ca2+, Sr2+, Ba2+) clusters (2014) (10)
- Observation of a remarkable temperature effect in the hydrogen bonding structure and dynamics of the CN(-)(H2O) cluster. (2009) (10)
- 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+. (2014) (10)
- The Many-Body Expansion for Aqueous Systems Revisited: II. Alkali Metal and Halide Ion-Water Interactions. (2021) (10)
- Structures, Energetics, and Spectroscopic Fingerprints of Water Clusters n = 2–24 (2012) (9)
- A combined gas-phase photoelectron spectroscopic and theoretical study of Zeise's anion and its bromine and iodine analogues. (2012) (9)
- Binding energies and structures of C+Arn (n=1–5), clusters from first principles (1998) (9)
- Efficient procedure for the numerical calculation of harmonic vibrational frequencies based on internal coordinates. (2013) (9)
- The Melting Temperature of Liquid Water with the Effective Fragment Potential. (2015) (9)
- 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. (2020) (9)
- Modular Polymer Biosensors by Solvent Immersion Imprint Lithography. (2016) (8)
- Photofragmentation spectra and potential energy surfaces of Sr+ Ar2 (1999) (8)
- AB initio characterization of water and anion-water clusters (1998) (8)
- 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. (2016) (8)
- On the importance of zero-point effects in molecular level classical simulations of water (2004) (8)
- A New, Dispersion-Driven Intermolecular Arrangement for the Benzene-Water Octamer Complex: Isomers and Analysis of their Vibrational Spectra. (2016) (8)
- Development of a Transferable Interaction Potential for Water (2001) (8)
- A new variation of the Buckingham exponential-6 potential with a tunable, singularity-free short-range repulsion and an adjustable long-range attraction (2015) (7)
- A surprisingly simple correlation between the classical and quantum structural networks in liquid water. (2017) (7)
- 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. (2007) (7)
- Isolating the Contributions of Specific Network Sites to the Diffuse Vibrational Spectrum of Interfacial Water with Isotopomer-Selective Spectroscopy of Cold Clusters. (2020) (7)
- Spying on the neighbors' pool (2016) (7)
- The activation of carbon dioxide by first row transition metals (Sc-Zn). (2018) (7)
- Theoretical Investigation of the Ground X 3 S - State of Nitrogen Bromide (1998) (7)
- Microhydration effects on the intermediates of the S(N)2 reaction of iodide anion with methyl iodide. (2013) (7)
- Ortho-para interconversion in cation-water complexes: The case of V+(H2O) and Nb+(H2O) clusters. (2017) (6)
- The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron-Sulfur Cubanes. (2021) (6)
- Interaction Potentials for Water from Accurate Cluster Calculations (2006) (6)
- An efficient parallelization scheme for molecular dynamics simulations with many-body, flexible, polarizable empirical potentials: application to water (2006) (6)
- Mapping the temperature-dependent and network site-specific onset of spectral diffusion at the surface of a water cluster cage (2020) (6)
- Aqueous solutions and their interfaces. (2009) (5)
- Co-design Center for Exascale Machine Learning Technologies (ExaLearn) (2021) (5)
- Guest-Host Interactions in Clathrate Hydrates: Benchmark MP2 and CCSD(T)/CBS Binding Energies of CH4, CO2, and H2S in (H2O)20 Cages. (2021) (5)
- On the determination of monomer dissociation energies of small water clusters from photoionization experiments. (2008) (4)
- Molecular Dynamics Driven by the Many-Body Expansion (MBE-MD). (2021) (4)
- Deviation from the trans-Effect in Ligand-Exchange Reactions of Zeise's Ions PtCl3(C2H4)- with Heavier Halides (Br-, I-). (2018) (4)
- Accurate calculation of the interaction energies in hydrogen-bonded complexes (1997) (3)
- The Ring Opening of Cyclopropylidene to Allene. Global Features of the Reaction Surface (1991) (3)
- HydroNet: Benchmark Tasks for Preserving Intermolecular Interactions and Structural Motifs in Predictive and Generative Models for Molecular Data (2020) (3)
- The many-body expansion for metals. I. The alkaline earth metals Be, Mg, and Ca. (2022) (3)
- Cooperative Effects in Water Clusters (2000) (3)
- Characterization of the alkali metal oxalates (MC2O4-) and their formation by CO2 reduction via the alkali metal carbonites (MCO2-). (2020) (3)
- Cryogenic Vibrationally Resolved Photoelectron Spectroscopy of OH-(H2O): Confirmation of Multidimensional Franck-Condon Simulation Results for the Transition State of the OH + H2O Reaction. (2021) (3)
- Breaking covalent bonds in the context of the many-body expansion (MBE). I. The purported "first row anomaly" in XHn (X = C, Si, Ge, Sn; n = 1-4). (2022) (3)
- Dimerization of indanedioneketene to spiro-oxetanone: a theoretical study. (2010) (3)
- The Ring Opening of Cyclopropylidene to Allene. Key Features of the Accurate Reaction Surface. (1991) (3)
- Quantitative Account of the Bonding Properties of a Rubredoxin Model Complex [Fe(SCH3)4]q, q = -2, -1, +2, +3. (2021) (3)
- A classical model for three-body interactions in aqueous ionic systems. (2022) (2)
- Extreme Acceleration of Graph Neural Network-based Prediction Models for Quantum Chemistry (2022) (2)
- The many-body expansion for aqueous systems revisited: III. Hofmeister ion-water interactions. (2021) (2)
- The nature of the chemical bond. (2023) (2)
- Structure of Gas Phase Monohydrated Nicotine: Implications for Nicotine's Native Structure in the Acetylcholine Binding Protein. (2022) (2)
- Simple microfluidic integration of 3D optical sensors based on solvent immersion lithography (2014) (2)
- Intermolecular Interactions and Cooperative Effects from Electronic Structure Calculations: An Effective Means for Developing Interaction Potentials for Condensed Phase Simulations (2004) (1)
- High resolution inter- and intramolecular spectroscopy of hydrogen-bonded clusters: Benchmark tests of theory (2000) (1)
- Spotlights on our sister journals: ChemistryOpen 1/2016 (2016) (1)
- Mesoscale Polymer Dissolution Probed by Raman Spectroscopy and Molecular Simulations. (2016) (1)
- Relaxation Mechanisms and Lifetime of the OH Stretching Vibration in Aqueous Hydrates (2012) (1)
- Cover Picture: A Combined Gas‐Phase Photoelectron Spectroscopic and Theoretical Study of Zeise’s Anion and Its Bromine and Iodine Analogues (Angew. Chem. Int. Ed. 26/2012) (2012) (1)
- HYDROGEN FROM WATER: PHOTOCATALYTIC SPLITTING OF WATER WITH VISIBLE LIGHT? (2002) (1)
- Controlling internal degrees: general discussion. (2019) (1)
- The water dimer II : Theoretical investigations q (2018) (1)
- Competition between van der Waals and hydrogen bonding interactions: structure of the trans-1-naphthol/N(2) cluster. (2005) (1)
- The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for IronSulfur Cubanes (2021) (1)
- The Ring Opening of Cyclopropylidene to Allene and the Isomerization of Allene. Ab initio Interpretation of the Electronic Rearrangements in Terms of Quasi-Atomic Orbitals. (1991) (0)
- Helical Organic and Inorganic Polymers. (2022) (0)
- Computational Thermochemistry and Benchmarking of Reliable Methods (2006) (0)
- Dynamics of Confined Water Molecules in Aqueous Salt Hydrates (2011) (0)
- Publisher's Note: "The many-body expansion for metals. I. The alkaline earth metals Be, Mg, and Ca" [J. Chem. Phys. 157, 084313 (2022)]. (2022) (0)
- On the phase diagram of water with density functional theory potentials: The melting temperature of ice /h with the Perdewâ•fiBurkeâ•fiErnzerhof and Beckeâ•fiLeeâ•fiYangâ•fiParr functionals (2019) (0)
- The primary gas phase hydration shell of hydroxide (2023) (0)
- Tribute to Klaus Ruedenberg. (2010) (0)
- THE STRUCTURE, SPECTRA AND PUCKERING BARRIER OF CYCLOBUTANE: A THEORETICAL STUDY (2006) (0)
- Analysis of energetic effects in lithium fluoride crystals by means of ab-initio and MESQUAC-MO-SCF calculations. (1987) (0)
- A JOINT EXPERIMENTAL THEORETICAL STUDY OF NITRIC ACID-WATER COMPLEXES (2001) (0)
- Going large(r): general discussion. (2019) (0)
- Cover Picture: Is Electronegativity a Useful Descriptor for the Pseudo-Alkali Metal NH4? (Chem. Eur. J. 47/2011) (2011) (0)
- Many-Body Effects in Aqueous Systems: Synergies Between Interaction Analysis Techniques and Force Field Development. (2023) (0)
- A Formulation of the Many-Body Expansion (MBE) for Periodic Systems: Application to Several Ice Phases. (2023) (0)
- CONTROL OF WATER CLUSTER GROWTH BY Ne INSERTION IN He NANODROPLETS (2001) (0)
- Potential Energy Surfaces of Ozone. Part 1 (2010) (0)
- from first principles (1998) (0)
- Spotlights on our sister journals: ChemBioChem 3/2016 (2016) (0)
- Exploring the relationships between anharmonicity and OH bond lengths in hydrogen bonded complexes (2016) (0)
- Anharmonic Vibrational Spectra of Hydrogen Bonded Clusters (2006) (0)
- FORMATION OF CYCLIC WATER COMPLEXES BY SEQUENTIAL RING INSERTION (2001) (0)
- Issue Information (2021) (0)
- A Computational Approach to Understanding Aerosol Formation and Oxidant Chemistry in the Troposphere (2006) (0)
- Hydrogen bond arrangements in (H2O)20, 24, 28 clathrate hydrate cages: Optimization and many-body analysis. (2022) (0)
- A Computational Approach to Understanding Oxidant Chemistry and Aerosol Formation in the Troposphere (2002) (0)
- Potential energy surfaces governing chemical reactions involving carbon, oxygen and hydrogen (1991) (0)
- The dissociation energies of NF ( X 3 S 2 ) and NCl ( X 3 S 2 ) (1997) (0)
- Probing the selectivity of Li+ and Na+ cations on noradrenaline at the molecular level. (2019) (0)
- Interpretation and Evaluation of the Predictive Power of a Continuous-Filter Convolutional Neural Network using Graph-Theoretical Descriptors for Learning the Potential Energy Surface of Water Clusters (2020) (0)
- Ground and excited state potential energy surfaces of ozone: Overview of their salient features and atmospheric implications (2003) (0)
- Laser Spectroscopic and Theoretical Studies of the Structures and Encapsulation Motifs of Functional Molecules (2015) (0)
- A GENERALIZED BADGER'S RULE QUANTIFYING THE STRUCTURE-SPECTRA RELATIONSHIP FOR HYDROGEN-BONDED SYSTEMS (2021) (0)
- Publisher's Note: "A classical model for three-body interactions in aqueous ionic systems" [J. Chem. Phys. 157, 024101 (2022)]. (2022) (0)
- Publisher's Note: "Breaking covalent bonds in the context of the many-body expansion (MBE). I. The purported "first row anomaly" in XHn (X = C, Si, Ge, Sn; n = 1-4)" [J. Chem. Phys. 156, 244303 (2022)]. (2022) (0)
- Three-Dimensional Water Networks Solvating AN Excess Positive Charge: New Insights Into the Molecular Physics of Ion Hydration (2015) (0)
- A SCALE QUANTIFYING THE STRENGTH OF INTRAMOLECULAR HYDROGEN BONDS FROM IR SPECTROSCOPY (2022) (0)
- Vibrational levels of a generalized Morse potential. (2022) (0)
- A critical comparison of CH⋯π versus π⋯π interactions in the benzene dimer: obtaining benchmarks at the CCSD(T) level and assessing the accuracy of lower scaling methods. (2023) (0)
- NON-CYCLIC ISOMERS OF (H$_{2}$O)$_{4}$ IN HELIUM NANODROPLETS: INFRARED SPECTROSCOPY AND AB INITIO CALCULATIONS (2011) (0)
- Many-body expansion for light nuclear systems (2023) (0)
- An extensive assessment of the performance of pairwise and many-body interaction potentials in reproducing ab initio benchmark binding energies for water clusters n = 2-25. (2023) (0)
- The role of hydrophobic surfaces in altering water-mediated peptide-peptide interactions in an aqueous environment. (2011) (0)
- Titelbild: A Combined Gas‐Phase Photoelectron Spectroscopic and Theoretical Study of Zeise’s Anion and Its Bromine and Iodine Analogues (Angew. Chem. 26/2012) (2012) (0)
- Pushing resolution in frequency and time: general discussion. (2019) (0)
- Hydrogen Bonds in Aqueous Hydrates: Experiment and Theory (2010) (0)
- Achieving Accurate, Fully-Correlated Calculations for Iron-Sulfur Cubanes: The Effect of Geometry, Spin and Orbital Optimization (2021) (0)
- The correspondence between the infrared vibrational spectra and the underlying hydrogen bonding network in aqueous clusters: caveats and tactics (2015) (0)
- Modeling molecular processes in the environment (1991) (0)
- VAPOR PHASE INFRARED SPECTROSCOPY AND ANHARMONIC AB INITIO FUNDAMENTAL FREQUENCIES OF AMMONIA BORANE (2010) (0)
- UC Irvine UC Irvine Previously Published Works Title Modular Polymer Biosensors by Solvent Immersion (2015) (0)
- CONFORMATIONAL ISOMERS OF NICOTINE, NORNICOTINE AND THEIR HYDRATED CLUSTERS (2021) (0)
- DEVELOPMENT OF TRANSFERABLE INTERACTION MODELS FOR WATER FROM FIRST PRINCIPLES: WATER CLUSTERS, LIQUID WATER AND SEVERAL FORMS OF ICE (2001) (0)
- SPECTROSCOPIC AND THEORETICAL STUDY ON THE STRUCTURES AND DYNAMICS OF FUNCTIONAL MOLECULES - TOWARDS AN UNDERSTANDING OF THE MOLECULAR RECOGNITION FOR ENCAPSULATION COMPLEXES (2011) (0)
- Asymmetry of M + (H 2 O)RG Complexes, (M=V, Nb) Revealed with Infrared Spectroscopy (2015) (0)
- Cooperativity in Hydrogen Bonded Systems (1998) (0)
- Analysis of of Ab-initio Energetic Effects in Lithium and MESQUAC-MO-SCF Original Papers Fluoride Crystals by Means Calculations (2006) (0)
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