| Year |
Citation |
Score |
| 2023 |
Herman KM, Stone AJ, Xantheas SS. Accurate Calculation of Many-Body Energies in Water Clusters Using a Classical Geometry-Dependent Induction Model. Journal of Chemical Theory and Computation. 19: 6805-6815. PMID 37703063 DOI: 10.1021/acs.jctc.3c00575 |
0.35 |
|
| 2023 |
Finney JM, Choi TH, Huchmala RM, Heindel JP, Xantheas SS, Jordan KD, McCoy AB. Isotope Effects in the Zundel-Eigen Isomerization of H(HO). The Journal of Physical Chemistry Letters. 4666-4672. PMID 37167485 DOI: 10.1021/acs.jpclett.3c00952 |
0.758 |
|
| 2023 |
Heindel JP, Herman KM, Xantheas SS. Many-Body Effects in Aqueous Systems: Synergies Between Interaction Analysis Techniques and Force Field Development. Annual Review of Physical Chemistry. 74: 337-360. PMID 37093659 DOI: 10.1146/annurev-physchem-062422-023532 |
0.729 |
|
| 2023 |
Dunning TH, Gordon MS, Xantheas SS. The nature of the chemical bond. The Journal of Chemical Physics. 158: 130401. PMID 37031137 DOI: 10.1063/5.0148500 |
0.388 |
|
| 2023 |
Cao W, Wen H, Xantheas SS, Wang XB. The primary gas phase hydration shell of hydroxide. Science Advances. 9: eadf4309. PMID 36961895 DOI: 10.1126/sciadv.adf4309 |
0.389 |
|
| 2023 |
Herman KM, Xantheas SS. An extensive assessment of the performance of pairwise and many-body interaction potentials in reproducing benchmark binding energies for water clusters = 2-25. Physical Chemistry Chemical Physics : Pccp. 25: 7120-7143. PMID 36853239 DOI: 10.1039/d2cp03241d |
0.434 |
|
| 2022 |
Heindel JP, Kirov MV, Xantheas SS. Hydrogen bond arrangements in (HO) clathrate hydrate cages: Optimization and many-body analysis. The Journal of Chemical Physics. 157: 094301. PMID 36075713 DOI: 10.1063/5.0095335 |
0.785 |
|
| 2022 |
Mato J, Tzeli D, Xantheas SS. The many-body expansion for metals. I. The alkaline earth metals Be, Mg, and Ca. The Journal of Chemical Physics. 157: 084313. PMID 36049988 DOI: 10.1063/5.0094598 |
0.323 |
|
| 2022 |
Herman KM, Stone AJ, Xantheas SS. A classical model for three-body interactions in aqueous ionic systems. The Journal of Chemical Physics. 157: 024101. PMID 35840377 DOI: 10.1063/5.0095739 |
0.347 |
|
| 2021 |
Heindel JP, Xantheas SS. Molecular Dynamics Driven by the Many-Body Expansion (MBE-MD). Journal of Chemical Theory and Computation. 17: 7341-7352. PMID 34723531 DOI: 10.1021/acs.jctc.1c00780 |
0.757 |
|
| 2021 |
Liu J, Yang J, Zeng XC, Xantheas SS, Yagi K, He X. Towards complete assignment of the infrared spectrum of the protonated water cluster H(HO). Nature Communications. 12: 6141. PMID 34686665 DOI: 10.1038/s41467-021-26284-x |
0.41 |
|
| 2021 |
Heindel JP, Herman KM, Aprà E, Xantheas SS. Guest-Host Interactions in Clathrate Hydrates: Benchmark MP2 and CCSD(T)/CBS Binding Energies of CH, CO, and HS in (HO) Cages. The Journal of Physical Chemistry Letters. 7574-7582. PMID 34347487 DOI: 10.1021/acs.jpclett.1c01884 |
0.75 |
|
| 2021 |
Herman KM, Heindel JP, Xantheas SS. The many-body expansion for aqueous systems revisited: III. Hofmeister ion-water interactions. Physical Chemistry Chemical Physics : Pccp. PMID 33899854 DOI: 10.1039/d1cp00409c |
0.77 |
|
| 2021 |
Heindel JP, Xantheas SS. The Many-Body Expansion for Aqueous Systems Revisited: II. Alkali Metal and Halide Ion-Water Interactions. Journal of Chemical Theory and Computation. 17: 2200-2216. PMID 33709708 DOI: 10.1021/acs.jctc.0c01309 |
0.769 |
|
| 2020 |
Yang N, Khuu T, Mitra S, Duong CH, Johnson MA, DiRisio RJ, McCoy AB, Miliordos E, Xantheas SS. Isolating the Contributions of Specific Network Sites to the Diffuse Vibrational Spectrum of Interfacial Water with Isotopomer-Selective Spectroscopy of Cold Clusters. The Journal of Physical Chemistry. A. PMID 33270448 DOI: 10.1021/acs.jpca.0c07795 |
0.693 |
|
| 2020 |
Heindel JP, Xantheas SS. The Many-Body Expansion for Aqueous Systems Revisited: I. Water-Water Interactions. Journal of Chemical Theory and Computation. 16: 6843-6855. PMID 33064486 DOI: 10.1021/acs.jctc.9b00749 |
0.763 |
|
| 2020 |
Yang N, Edington SC, Choi TH, Henderson EV, Heindel JP, Xantheas SS, Jordan KD, Johnson MA. Mapping the temperature-dependent and network site-specific onset of spectral diffusion at the surface of a water cluster cage. Proceedings of the National Academy of Sciences of the United States of America. PMID 33024015 DOI: 10.1073/pnas.2017150117 |
0.753 |
|
| 2020 |
Bilbrey JA, Heindel JP, Schram M, Bandyopadhyay P, Xantheas SS, Choudhury S. 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. The Journal of Chemical Physics. 153: 024302. PMID 32668919 DOI: 10.1063/5.0009933 |
0.739 |
|
| 2019 |
Rakshit A, Bandyopadhyay P, Heindel JP, Xantheas SS. Atlas of putative minima and low-lying energy networks of water clusters n = 3-25. The Journal of Chemical Physics. 151: 214307. PMID 31822087 DOI: 10.1063/1.5128378 |
0.785 |
|
| 2019 |
Boyer MA, Marsalek O, Heindel J, Markland TE, McCoy AB, Xantheas SS. Beyond Badger's Rule: The Origins and Generality of the Structure-Spectra Relationship of Aqueous Hydrogen Bond. The Journal of Physical Chemistry Letters. PMID 30735052 DOI: 10.1021/Acs.Jpclett.8B03790 |
0.766 |
|
| 2018 |
Liu G, Miliordos E, Ciborowski SM, Tschurl M, Boesl U, Heiz U, Zhang X, Xantheas SS, Bowen K. Communication: Water activation and splitting by single metal-atom anions. The Journal of Chemical Physics. 149: 221101. PMID 30553250 DOI: 10.1063/1.5050913 |
0.671 |
|
| 2018 |
Heindel JP, Yu Q, Bowman JM, Xantheas SS. 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. Journal of Chemical Theory and Computation. PMID 30103598 DOI: 10.1021/Acs.Jctc.8B00598 |
0.778 |
|
| 2018 |
Mukhopadhyay A, Xantheas SS, Saykally RJ. The water dimer II: Theoretical investigations Chemical Physics Letters. 700: 163-175. DOI: 10.1016/J.Cplett.2018.03.057 |
0.401 |
|
| 2017 |
Ward TB, Miliordos E, Carnegie PD, Xantheas SS, Duncan MA. Ortho-para interconversion in cation-water complexes: The case of V(+)(H2O) and Nb(+)(H2O) clusters. The Journal of Chemical Physics. 146: 224305. PMID 29166047 DOI: 10.1063/1.4984826 |
0.648 |
|
| 2017 |
Douberly GE, Miller RE, Xantheas SS. Formation of Exotic Networks of Water Clusters in Helium Droplets Facilitated by the Presence of Neon Atoms. Journal of the American Chemical Society. PMID 28256134 DOI: 10.1021/Jacs.7B00510 |
0.387 |
|
| 2016 |
Miliordos E, Aprà E, Xantheas SS. A New, Dispersion-Driven Intermolecular Arrangement for the Benzene-Water Octamer Complex: Isomers and Analysis of their Vibrational Spectra. Journal of Chemical Theory and Computation. 12: 4004-14. PMID 27410160 DOI: 10.1021/Acs.Jctc.6B00668 |
0.653 |
|
| 2016 |
Iwata S, Akase D, Aida M, Xantheas SS. 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. Physical Chemistry Chemical Physics : Pccp. PMID 27385069 DOI: 10.1039/C6Cp02487D |
0.373 |
|
| 2016 |
Wolke CT, Fournier JA, Miliordos E, Kathmann SM, Xantheas SS, Johnson MA. 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. The Journal of Chemical Physics. 144: 074305. PMID 26896984 DOI: 10.1063/1.4941285 |
0.687 |
|
| 2016 |
Willow SY, Zeng XC, Xantheas SS, Kim KS, Hirata S. Why is MP2-Water 'Cooler' and 'Denser' than DFT-Water? The Journal of Physical Chemistry Letters. PMID 26821830 DOI: 10.1021/Acs.Jpclett.5B02430 |
0.327 |
|
| 2016 |
Miliordos E, Xantheas SS. The Origin of the Reactivity of the Criegee Intermediate: Implications for Atmospheric Particle Growth. Angewandte Chemie (International Ed. in English). 55: 1015-9. PMID 26636564 DOI: 10.1002/Anie.201509685 |
0.556 |
|
| 2015 |
Brorsen KR, Willow SY, Xantheas SS, Gordon MS. The Melting Temperature of Liquid Water with the Effective Fragment Potential. The Journal of Physical Chemistry Letters. 6: 3555-3559. PMID 26722723 DOI: 10.1021/Acs.Jpclett.5B01702 |
0.384 |
|
| 2015 |
Miliordos E, Xantheas SS. 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. Journal of Chemical Theory and Computation. 11: 1549-63. PMID 26574365 DOI: 10.1021/Ct501143C |
0.611 |
|
| 2015 |
Fournier JA, Wolke CT, Johnson MA, Odbadrakh TT, Jordan KD, Kathmann SM, Xantheas SS. 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. The Journal of Physical Chemistry. A. PMID 26158593 DOI: 10.1021/Acs.Jpca.5B04355 |
0.387 |
|
| 2015 |
Miliordos E, Xantheas SS. 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. The Journal of Chemical Physics. 142: 234303. PMID 26093555 DOI: 10.1063/1.4922262 |
0.655 |
|
| 2015 |
Imoto S, Xantheas SS, Saito S. Ultrafast Dynamics of Liquid Water: Energy Relaxation and Transfer Processes of the OH Stretch and the HOH Bend. The Journal of Physical Chemistry. B. 119: 11068-78. PMID 26042611 DOI: 10.1021/acs.jpcb.5b02589 |
0.312 |
|
| 2015 |
Miliordos E, Xantheas SS. On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer. The Journal of Chemical Physics. 142: 094311. PMID 25747085 DOI: 10.1063/1.4913766 |
0.657 |
|
| 2015 |
Brorsen KR, Willow SY, Xantheas SS, Gordon MS. The Melting Temperature of Liquid Water with the Effective Fragment Potential Journal of Physical Chemistry Letters. 6: 3555-3559. DOI: 10.1021/acs.jpclett.5b01702 |
0.39 |
|
| 2015 |
Werhahn JC, Miliordos E, Xantheas SS. A new variation of the Buckingham exponential-6 potential with a tunable, singularity-free short-range repulsion and an adjustable long-range attraction Chemical Physics Letters. 619: 133-138. DOI: 10.1016/J.Cplett.2014.11.051 |
0.604 |
|
| 2014 |
Sahu N, Gadre SR, Rakshit A, Bandyopadhyay P, Miliordos E, Xantheas SS. 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. The Journal of Chemical Physics. 141: 164304. PMID 25362296 DOI: 10.1063/1.4897535 |
0.693 |
|
| 2014 |
Pradzynski CC, Dierking CW, Zurheide F, Forck RM, Buck U, Zeuch T, Xantheas SS. Infrared detection of (H2O)20 isomers of exceptional stability: a drop-like and a face-sharing pentagonal prism cluster. Physical Chemistry Chemical Physics : Pccp. 16: 26691-6. PMID 25231162 DOI: 10.1039/c4cp03642e |
0.38 |
|
| 2014 |
Werhahn JC, Akase D, Xantheas SS. Universal scaling of potential energy functions describing intermolecular interactions. II. The halide-water and alkali metal-water interactions. The Journal of Chemical Physics. 141: 064118. PMID 25134562 DOI: 10.1063/1.4891820 |
0.335 |
|
| 2014 |
Miliordos E, Aprà E, Xantheas SS. Benchmark theoretical study of the π-π binding energy in the benzene dimer. The Journal of Physical Chemistry. A. 118: 7568-78. PMID 24761749 DOI: 10.1021/Jp5024235 |
0.652 |
|
| 2014 |
Miliordos E, Xantheas SS. On the bonding nature of ozone (O3) and its sulfur-substituted analogues SO2, OS2, and S3: correlation between their biradical character and molecular properties. Journal of the American Chemical Society. 136: 2808-17. PMID 24499187 DOI: 10.1021/Ja410726U |
0.621 |
|
| 2014 |
Miliordos E, Xantheas SS. 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+. Physical Chemistry Chemical Physics : Pccp. 16: 6886-92. PMID 24131940 DOI: 10.1039/C3Cp53636J |
0.632 |
|
| 2014 |
Miliordos E, Xantheas SS. Unimolecular and hydrolysis channels for the detachment of water from microsolvated alkaline earth dication (Mg2+, Ca2+, Sr2+, Ba2+) clusters Theoretical Chemistry Accounts. 133: 1450. DOI: 10.1007/S00214-014-1450-4 |
0.642 |
|
| 2013 |
Miliordos E, Aprà E, Xantheas SS. 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 Journal of Chemical Physics. 139: 114302. PMID 24070285 DOI: 10.1063/1.4820448 |
0.675 |
|
| 2013 |
Iwata S, Bandyopadhyay P, Xantheas SS. Cooperative roles of charge transfer and dispersion terms in hydrogen-bonded networks of (H2O)n, n = 6, 11, and 16. The Journal of Physical Chemistry. A. 117: 6641-51. PMID 23805893 DOI: 10.1021/Jp403837Z |
0.385 |
|
| 2013 |
Miliordos E, Ruedenberg K, Xantheas SS. Unusual inorganic biradicals: a theoretical analysis. Angewandte Chemie (International Ed. in English). 52: 5736-9. PMID 23606511 DOI: 10.1002/Anie.201300654 |
0.58 |
|
| 2013 |
Miliordos E, Xantheas SS. Efficient procedure for the numerical calculation of harmonic vibrational frequencies based on internal coordinates. The Journal of Physical Chemistry. A. 117: 7019-29. PMID 23406376 DOI: 10.1021/Jp3127576 |
0.667 |
|
| 2012 |
Lambrecht DS, McCaslin L, Xantheas SS, Epifanovsky E, Head-Gordon M. Refined energetic ordering for sulphate-water (n =3-6) clusters using high-level electronic structure calculations Molecular Physics. 110: 2513-2521. DOI: 10.1080/00268976.2012.708442 |
0.373 |
|
| 2010 |
Xantheas SS, Gordon MS. Tribute to Klaus Ruedenberg. The Journal of Physical Chemistry. A. 114: 8489-504. PMID 20718499 DOI: 10.1021/Jp105845B |
0.414 |
|
| 2010 |
Wang XB, Kowalski K, Wang LS, Xantheas SS. Stepwise hydration of the cyanide anion: a temperature-controlled photoelectron spectroscopy and ab initio computational study of CN-(H2O)n, n=2-5. The Journal of Chemical Physics. 132: 124306. PMID 20370122 DOI: 10.1063/1.3360306 |
0.406 |
|
| 2010 |
Hontama N, Inokuchi Y, Ebata T, Dedonder-Lardeux C, Jouvet C, Xantheas SS. Structure of the calix[4]arene-(H2O) cluster: the world's smallest cup of water. The Journal of Physical Chemistry. A. 114: 2967-72. PMID 19694445 DOI: 10.1021/jp902967q |
0.353 |
|
| 2010 |
Yoo S, Aprà E, Zeng XC, Xantheas SS. High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16 Journal of Physical Chemistry Letters. 1: 3122-3127. DOI: 10.1021/Jz101245S |
0.397 |
|
| 2009 |
Hammond JR, Govind N, Kowalski K, Autschbach J, Xantheas SS. Accurate dipole polarizabilities for water clusters n=2-12 at the coupled-cluster level of theory and benchmarking of various density functionals. The Journal of Chemical Physics. 131: 214103. PMID 19968333 DOI: 10.1063/1.3263604 |
0.331 |
|
| 2009 |
Paesani F, Xantheas SS, Voth GA. Infrared spectroscopy and hydrogen-bond dynamics of liquid water from centroid molecular dynamics with an ab initio-based force field. The Journal of Physical Chemistry. B. 113: 13118-30. PMID 19722542 DOI: 10.1021/Jp907648Y |
0.326 |
|
| 2009 |
Wang XB, Werhahn JC, Wang LS, Kowalski K, Laubereau A, Xantheas SS. Observation of a remarkable temperature effect in the hydrogen bonding structure and dynamics of the CN(-)(H2O) cluster. The Journal of Physical Chemistry. A. 113: 9579-84. PMID 19708691 DOI: 10.1021/Jp9034002 |
0.384 |
|
| 2009 |
Yoo S, Kirov MV, Xantheas SS. 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. Journal of the American Chemical Society. 131: 7564-6. PMID 19435311 DOI: 10.1021/ja9011222 |
0.302 |
|
| 2009 |
Wick CD, Xantheas SS. Computational investigation of the first solvation shell structure of interfacial and bulk aqueous chloride and iodide ions. The Journal of Physical Chemistry. B. 113: 4141-6. PMID 19014185 DOI: 10.1021/Jp806782R |
0.327 |
|
| 2008 |
Lipciuc ML, Wang F, Yang X, Kitsopoulos TN, Fanourgakis GS, Xantheas SS. Cluster-controlled photofragmentation: the case of the Xe-pyrrole cluster. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 9: 1838-41. PMID 18677783 DOI: 10.1002/Cphc.200800288 |
0.313 |
|
| 2008 |
Fanourgakis GS, Xantheas SS. 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. The Journal of Chemical Physics. 128: 074506. PMID 18298156 DOI: 10.1063/1.2837299 |
0.349 |
|
| 2008 |
Kathmann SM, Schenter GK, Xantheas SS. On the determination of monomer dissociation energies of small water clusters from photoionization experiments. The Journal of Physical Chemistry. A. 112: 1851-3. PMID 18266345 DOI: 10.1021/jp710624r |
0.39 |
|
| 2008 |
Kirov MV, Fanourgakis GS, Xantheas SS. Identifying the most stable networks in polyhedral water clusters Chemical Physics Letters. 461: 180-188. DOI: 10.1016/J.CPLETT.2008.04.079 |
0.31 |
|
| 2007 |
Slipchenko MN, Sartakov BG, Vilesov AF, Xantheas SS. Study of NH stretching vibrations in small ammonia clusters by infrared spectroscopy in He droplets and ab initio calculations. The Journal of Physical Chemistry. A. 111: 7460-71. PMID 17530831 DOI: 10.1021/Jp071279+ |
0.343 |
|
| 2006 |
Bulusu S, Yoo S, Aprà E, Xantheas S, Zeng XC. Lowest-energy structures of water clusters (H2O)11 and (H2O)13. The Journal of Physical Chemistry. A. 110: 11781-4. PMID 17048809 DOI: 10.1021/Jp0655726 |
0.349 |
|
| 2006 |
Xantheas SS. Anharmonic vibrational spectra of hydrogen bonded clusters: comparison between higher energy derivative and mean-field grid based methods International Reviews in Physical Chemistry. 25: 719-733. DOI: 10.1080/01442350600922564 |
0.337 |
|
| 2005 |
Xantheas SS, Roth W, Fischer I. Competition between van der Waals and hydrogen bonding interactions: structure of the trans-1-naphthol/N(2) cluster. The Journal of Physical Chemistry. A. 109: 9584-9. PMID 16866411 DOI: 10.1021/jp053708e |
0.411 |
|
| 2005 |
Lagutschenkov A, Fanourgakis GS, Niedner-Schatteburg G, Xantheas SS. The spectroscopic signature of the "all-surface" to "internally solvated" structural transition in water clusters in the n = 17-21 size regime. The Journal of Chemical Physics. 122: 194310. PMID 16161576 DOI: 10.1063/1.1899583 |
0.366 |
|
| 2005 |
Fanourgakis GS, Aprà E, de Jong WA, Xantheas SS. 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. The Journal of Chemical Physics. 122: 134304. PMID 15847462 DOI: 10.1063/1.1864892 |
0.395 |
|
| 2005 |
Hirata S, Valiev M, Dupuis M, Xantheas SS, Sugiki S, Sekino H. Fast electron correlation methods for molecular clusters in the ground and excited states Molecular Physics. 103: 2255-2265. DOI: 10.1080/00268970500083788 |
0.343 |
|
| 2004 |
Fanourgakis GS, Aprà E, Xantheas SS. 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. The Journal of Chemical Physics. 121: 2655-63. PMID 15281866 DOI: 10.1063/1.1767519 |
0.393 |
|
| 2004 |
Xantheas SS, Aprà E. The binding energies of the D2d and S4 water octamer isomers: high-level electronic structure and empirical potential results. The Journal of Chemical Physics. 120: 823-8. PMID 15267918 DOI: 10.1063/1.1626624 |
0.364 |
|
| 2003 |
Chaban GM, Xantheas SS, Gerber RB. Anharmonic Vibrational Spectroscopy of the F-(H2O)nComplexes,n= 1, 2 The Journal of Physical Chemistry A. 107: 4952-4956. DOI: 10.1021/Jp0343483 |
0.3 |
|
| 2002 |
Burnham CJ, Xantheas SS, Miller MA, Applegate BE, Miller RE. The formation of cyclic water complexes by sequential ring insertion: Experiment and theory Journal of Chemical Physics. 117: 1109-1122. DOI: 10.1063/1.1483259 |
0.387 |
|
| 2002 |
Xantheas SS, Burnham CJ, Harrison RJ. Development of transferable interaction models for water. II. Accurate energetics of the first few water clusters from first principles The Journal of Chemical Physics. 116: 1493-1499. DOI: 10.1063/1.1423941 |
0.355 |
|
| 2002 |
Tzeli D, Mavridis A, Xantheas SS. First Principles Examination of the Acetylene-Water Clusters, HCCH-(H2O)x, x ) 2, 3, and 4 Journal of Physical Chemistry A. 106: 11327-11337. DOI: 10.1021/Jp021191Q |
0.646 |
|
| 2001 |
Tzeli D, Mavridis A, Xantheas SS. A molecular level study of the aqueous microsolvation of acetylene Chemical Physics Letters. 340: 538-546. DOI: 10.1016/S0009-2614(01)00444-4 |
0.628 |
|
| 2000 |
Tzeli D, Mavridis A, Xantheas SS. A first principles study of the acetylene–water interaction Journal of Chemical Physics. 112: 6178-6189. DOI: 10.1063/1.481268 |
0.653 |
|
| 2000 |
Batista ER, Xantheas SS, Jónsson H. Electric fields in ice and near water clusters The Journal of Chemical Physics. 112: 3285-3292. DOI: 10.1063/1.480912 |
0.318 |
|
| 2000 |
Xantheas SS. Cooperativity and hydrogen bonding network in water clusters Chemical Physics. 258: 225-231. DOI: 10.1016/S0301-0104(00)00189-0 |
0.347 |
|
| 1999 |
Burnham CJ, Li J, Xantheas SS, Leslie M. 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 The Journal of Chemical Physics. 110: 4566-4581. DOI: 10.1063/1.478797 |
0.313 |
|
| 1999 |
Cabarcos OM, Weinheimer CJ, Lisy JM, Xantheas SS. Microscopic hydration of the fluoride anion Journal of Chemical Physics. 110: 5-8. DOI: 10.1063/1.478075 |
0.371 |
|
| 1999 |
Ayotte P, Nielsen SB, Weddle GH, Johnson MA, Xantheas SS. Spectroscopic observation of ion-induced water dinier dissociation in the X-·(H2O)2 (X = F, Cl, Br, I) clusters Journal of Physical Chemistry A. 103: 10668-10669. DOI: 10.1021/Jp991963R |
0.339 |
|
| 1999 |
Weis P, Kemper PR, Bowers MT, Xantheas SS. A new determination of the fluoride ion-water bond energy [2] Journal of the American Chemical Society. 121: 3531-3532. DOI: 10.1021/Ja9842161 |
0.375 |
|
| 1998 |
Batista ER, Xantheas SS, Jónsson H. Molecular multipole moments of water molecules in ice Ih Journal of Chemical Physics. 109: 4546-4551. DOI: 10.1063/1.477058 |
0.303 |
|
| 1998 |
Kalemos A, Mavridis A, Xantheas SS. Theoretical Investigation of the Ground X3Σ- State of Nitrogen Bromide Journal of Physical Chemistry A. 102: 10536-10539. DOI: 10.1021/Jp982875U |
0.568 |
|
| 1998 |
Froudakis G, Fanourgakis G, Farantos S, Xantheas S. Binding energies and structures of C+Arn (n=1–5), clusters from first principles Chemical Physics Letters. 294: 109-116. DOI: 10.1016/S0009-2614(98)00844-6 |
0.303 |
|
| 1997 |
Xantheas SS, Dunning TH, Mavridis A. The dissociation energies of NF(X 3Σ−) and NCl(X 3Σ−) Journal of Chemical Physics. 106: 3280-3286. DOI: 10.1063/1.474120 |
0.584 |
|
| 1997 |
Hodges MP, Stone AJ, Xantheas SS. Contribution of many-body terms to the energy for small water clusters: A comparison of ab initio calculations and accurate model potentials Journal of Physical Chemistry A. 101: 9163-9168. DOI: 10.1021/Jp9716851 |
0.359 |
|
| 1996 |
Xantheas SS. Significance of higher-order many-body interaction energy terms in water clusters and bulk water Philosophical Magazine B. 73: 107-115. DOI: 10.1080/13642819608239116 |
0.386 |
|
| 1995 |
Xantheas SS. Ab initio studies of cyclic water clusters (H2O)n, n=1–6. III. Comparison of density functional with MP2 results The Journal of Chemical Physics. 102: 4505-4517. DOI: 10.1063/1.469499 |
0.305 |
|
| 1995 |
Xantheas SS. Theoretical Study of Hydroxide Ion-Water Clusters Journal of the American Chemical Society. 117: 10373-10380. DOI: 10.1021/JA00146A023 |
0.303 |
|
| 1994 |
Xantheas SS. Ab initio studies of cyclic water clusters (H2O)n, n=1–6. II. Analysis of many‐body interactions The Journal of Chemical Physics. 100: 7523-7534. DOI: 10.1063/1.466846 |
0.304 |
|
| 1993 |
Xantheas SS, Dunning TH. Ab initio studies of cyclic water clusters (H2O)n, n=1-6. I. Optimal structures and vibrational spectra The Journal of Chemical Physics. 99: 8774-8792. DOI: 10.1063/1.465599 |
0.376 |
|
| 1993 |
Xantheas SS, Dunning TH. The structure of the water trimer from ab initio calculations The Journal of Chemical Physics. 98: 8037-8040. DOI: 10.1063/1.464558 |
0.363 |
|
| 1992 |
Xantheas SS, Dunning TH. Structures of anion-water clusters: H-(H2O)n, n = 1-3 Journal of Physical Chemistry. 96: 7505-7506. DOI: 10.1021/J100198A007 |
0.444 |
|
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