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Publications

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Publications Prior to 1993

Anyone interested in obtaining a reprint of a paper which they cannot access via an electronic journal subscription should email their request. For some articles electronic copies are available from special access sites.

2014
  • O. Karalti, X. Su, W. A. Al-Saidi, and K. D. Jordan, "Correcting Density Functionals for Dispersion Interactions using Pseudopotentials, Chem. Phys. Lett., 591, 133-136 (2014).
  • D. C. Sorescu, S. Civis, and K. D. Jordan. "Mechanism of Oxygen Exchange Between CO2 and TiO2(101) Anatase", J. Phys. Chem. C, 118, 1628-1639 (2014).
  • K. D. Jordan, V. K. Voora, and J. Simons, "Negative Electron Affinities - Fact or Fiction?" Theor. Chem. Accts., 133, 1445:1-15 (2014).
  • V. K. Voora and K. D. Jordan, "Non-valence Correlation-bound Anion State of C6F6: Doorway to Low-energy Electron Capture", J. Phys. Chem. A., 118, 7201-7205 (2014).
  • M. F. Falcetta, L. A. DiFalco, D. S. Ackerman, J. C. Barlow, and K. D. Jordan, "Assessment of Various Electronic Structure Methods for Characterizing Temporary Anion States: Application to the Ground State Anions of N2, C2H2, C2H4 and C6H6", J. Phys. Chem. A, 118, 7489-7497 (2014).
  • E. M. Myshakin, M. Makaremi, V. N. Romanov, K. D. Jordan, and G. D. Guthrie, "Molecular Dynamics Simulations of Turbostratic Dry and Hydrated Montmorillonite with Intercalated Carbon Dioxide", J. Phys. Chem. A, 118, 7454-7468 (2014).
  • M. J. Deible, O. Tuguldur, and K. D. Jordan, "Theoretical Study of the Binding Energy of a Methane Molecule in a (H2O)20 Dodecahedral Cage", J. Phys. Chem. A, 118, 8257-8263 (2014).
  • N. Heine, E. G. Kratz, R. Bergmann, D. P. Schofield, K. R. Asmis, K. D. Jordan , and A. B. McCoy, "Vibrational Spectroscopy of the Water-Nitrate Complex in the O-H Stretching Region", J. Phys. Chem. A, 118. 8188-8197 (2014)
  • V. K. Voora and K. D. Jordan, "Nonvalence Correlation-Bound Anion States of Spherical Fullerenes", Nano Lett., 14, 4602-4606 (2014).
2013
  • A. F. DeBlase, S. Bloom, T. Lectka, K. D. Jordan, A. B. McCoy, and M. A. Johnson, "Origin of the Diffuse Vibrational Signature of a Cyclic Intramolecular Proton Bond: Anharmonic Analysis of Protonated 1,8-disubsituted Naphthalene Ions", J. Chem. Phys., 139, 024301:1-9 (2013).
  • V. Voora. J. Ding, T. Sommerfeld, and K. D. Jordan, "An Improved Polarization Potential Model for Describing Excess Electrons Interacting with Water Clusters", J. Phys. Chem., 117, 4365-70 (2013).
  • J. Xu, M. Deible, K. Peterson, and K. D. Jordan, "Correlation Consistent Gaussian Basis Sets for H, B-Ne with Dirac-Fock AREP Pseudopotentials: Applications in Quantum Monte Carlo Calculations", J. Chem. Theory Comput., 9, 2170-2178 (2013).
  • J. Lee, D. C. Sorescu, X. Deng, and K. D. Jordan, "Water Chain Formation on TiO2 Rutile(110)", J. Phys. Chem. Lett., 4, 53-57 (2013).
  • V. Voora, L. S. Cederbaum, and K. D. Jordan, "Existence of a Correlation Bound s-type Anion State of C60", J. Phys. Chem. Lett. 4, 849-853 (2013).
  • M. F. Falcetta, L. A. DiFalco, D. S. Ackerman, J. C. Barlow, and K. D. Jordan, "Assessment of Various Electronic Structure Methods for Characterizing Temporary Anion States: Application to the Ground State Anions of N2, C2H2, C2H4 and C6H6", J. Phys. Chem. A, 118, 7489-7497 (2014).
  • E. M. Myshakin, W. A. Al-Saidi, V. N. Romanov, and K. D. Jordan, "Molecular Dynamics Simulations of Carbon Dioxide Intercalated in Hydrated Na-Montmorillonite", J. Phys. Chem. C., 117, 11028-11039 (2013).
  • F. F. Wang, M. J. Deible, and K. D. Jordan, "Benchmark Study of the Interaction Energy of a (H2O)16 Cluster", J. Phys Chem. A 117, 7606-7611 (2013).
  • Z. D. Pozun, X. Su, and K. D. Jordan," Establishing the Ground State of the Disjoint Diradical Tetramethyleneethane with Quantum Monte Carlo", J. Am. Chem. Soc. 135, 13862-13869 (2013).
  • J. Young, Z. Pozun, K. D. Jordan, and D. W. Pratt, "Excited-state Electronic Mixing in 7-Azaindole. Quantitative Measurements using the Stark Effect", J. Phys. Chem. B, 117, 15695-15700 (2013).
2012
  • J. Breen, A. F. DeBlase, T. L. Guasco, V. K. Voora, K. D. Jordan, T. Nagata and M. A. Johnson, "A Bottom-up View of Water Network-mediated CO2 Reduction using Cryogenic Cluster Ion Spectroscopy and Direct Dynamics Simulations", J. Phys. Chem., 116, 903-9012 (2012). (Invited Feature Article)
  • H. K. Geraldi, C. M. Levaitt, A. F. DeBlase, M. A. Johnson, A. B. McCoy, X. Su, and K. D. Jordan, "Structural Characterization of Electron-Induced Proton Transfer in the Formic Acid Dimer Anion (HCOOH)2 with Vibrational and Photoelectron Spectroscopies", J. Chem. Phys., 136, 134318:1-8 (2012).
  • V. P. Vysotskiy, L. S. Cederbaum, T. Sommerfeld, V. K. Voora, and K. D. Jordan, "Benchmark Calculations of the Energies for Binding Excess Electrons to Water Clusters", J. Chem. Theory Comp., 8, 893-900 (2012).
  • V. K. Voora, W. A. Al-Saidi, and K. D. Jordan, "An Assessment of the vdw-TS Method for Extended Systems", J. Chem. Theory Comp., 8, 1503-1513 (2012).
  • F.-F. Wang, R. Kumar, and K. D. Jordan, "A Distributed Point Polarizable Force Field for Carbon Dioxide", Theor. Chem. Accts., 131, 1132:1-8 (2012).
  • O. Karalti, D. Alfe, M. J. Gillan, and K. D. Jordan, "Adsorption of a Water Molecule on the MgO(100) Surface as Described by Cluster and Slab Models", Phys. Chem. Chem. Phys., 14, 7846-7853 (2012).
  • D. C. Sorescu, J. Lee, W. Al-Saidi, and K. D. Jordan, "Co-adsorption Properties of CO2 and H2O on TiO2 Rutile(110): A dispersion-corrected DFT Study", J. Chem. Phys., 137, 074704:1-16 (2012).
  • G. Zhang, W. A. Al-Saidi, E. M. Myshakin, and K. D. Jordan, "Dispersion-corrected Density Functional Theory and Classical Force Field Calculations of Water Loading on a Pyrophyllite (001) Surface", J. Phys. Chem. C, 116, 17134-17141 (2012).
2011
  • D. C. Sorescu, J. Lee, W. A. Al-Saidi, and K. D. Jordan, "CO2 Adsorption on TiO2(110) Rutile: Insight from DFT Calculations and STM Experiments", J. Chem. Phys. 134, 104707:1-12 (2011).
  • G. R. Jenness, O. Karalti, W. A. Al-Saidi, and K. D. Jordan, "Evaluation of Theoretical Approaches for Describing the Interaction of Water with Linear Acenes", J. Phys. Chem. A,115, 5955-5964 (2011).
  • V. K. Voora, W. A. Al-Saidi, and K. D. Jordan, "Density Functional Theory Study of Pyrophyllite and M-Montmorillonites (M = Li, Na, K, Mg, and Ca): Role of Dispersion Interactions", J. Phys. Chem. A, 115, 9695-9703 (2011).
  • H. Gerardi, A. DeBlase, X. Su, Xiaoge; K. D. Jordan, A. B. McCoy, and M. A. Johnson, "Unraveling the Anomalous Solvatochromic Response of the Formate Ion Vibrational Spectrum: An Infrared, Ar-tagging Study of the HCO2-, DCO2-, and HCO2-H2O Ions", J. Phys. Chem A. Lett., 2, 2437-2441 (2011) .
  • D. C. Sorescu, W. A. Al-Saidi, and K. D. Jordan, "CO2 Adsorption on TiO2(101) anatase: A dispersion-corrected DFT study" J. Chem. Phys., 135, 124701:1-17 (2011).
  • J. Lee, D. C. Sorescu, X. Deng, and K. D. Jordan, "Diffusion of CO2 on Rutile TiO2(110)", J. Phys. Chem. Lett., 2, 3114-3117 (2011).
2010
  • H. Jiang and K. D. Jordan, "Comparison of the Properties of Xenon, Methane, and Carbon Dioxide Hydrates from Equilibrium and Non-equilibrium Molecular Dynamics Simulations", J. Phys. Chem. C, 114, 5555-5564 (2010).
  • R. Relph, B. Elliot, R. P. Steele, M. Kamrath, T. Guasco, M. A. Johnson, A. B. McCoy, E. E. Ferguson, A. A. Viggiano, D. P. Schofield, and K. D. Jordan, "How the Shape of an H-bonded Network Controls Proton-coupled Water Activation in HONO Formation ", Science, 327, 308-312 (2010).
  • R. Kumar, F. F. Wang, G. Jenness, and K. D. Jordan, "A Second Generation Distributed Point Polarizable Water Model", J. Chem. Phys., 132, 014309:1-12 (2010).
  • F.-F. Wang, G. Jenness, W. A. Al-Saidi, and K. D. Jordan, J, "Assessment of the Performance of Common Density Functional Methods for Describing the Interaction Energies of (H2O)6 Clusters", J. Chem. Phys., 132, 134303:1-8 (2010).
  • G. R. Jenness, O. Karalti, and K. D. Jordan, "Benchmark Calculations of Water-Acene Interaction Energies: Extrapolation to the Water-Graphene Limit and Assessment of Various Dispersion-Corrected DFT Methods", Phys. Chem. Chem. Phys., 12, 6375-6381 (2010).
  • G. Douberly, R. Walters, J. Cui, K. D. Jordan, and M. Duncan, "Infrared Spectroscopy of Small Protonated Water Clusters", J. Phys. Chem. A, 114, 4570-4579 (2010).
  • D. R. Kaufman, D. C. Sorescu, D. P. Schofield, D. L. Allen, K. D. Jordan, and A. Star, "Understanding the Sensor Response of Metal-Decorated Carbon Nanotubes", Nano Letters, 10, 958-963 (2010) .
  • T.-H. Choi and K. D. Jordan "Application of the SCC-DFTB Method to H+(H2O)6, H+(H2O)21, and H+(H2O)22" J. Phys. Chem. B, 114, 6932-6936 (2010).
  • T.-H. Choi, T. Sommerfeld, S. L. Yilmaz, and K. D. Jordan, "Discrete Variable Representation Implementation of the One-Electron Polarization Model", J. Chem. Theory. Comp., 6, 2388-2394 (2010).
  • T. L. Guasco, B. M. Elliott, M. A. Johnson, J. Ding, and K. D. Jordan, "Isolating the Spectral Signatures of Individual Sites in Water Networks using Vibrational Double-resonance Spectroscopy of Cluster Isotopomers", Phys. Chem. Letters, 1, 2396-2401 (2010).
  • K. D. Jordan and M. A. Johnson, "Downsizing the Hydrated Electron's Lair", Science, 329, 42-43 (2010).
2009
  • E. Myshakin, H. Jiang, R. Warzinski, and K.D. Jordan, "Molecular Dynamics Simulations of Methane Hydrate Decomposition", J. Phys. Chem. A, 113, 1913-1921 (2009).
  • R. A. Relph, B. M. Elliott, G. H. Weddle, M. A. Johnson, J. Ding, and K. D. Jordan, "Vibrationally-induced Interconversion of H-bonded NO2-H2O Isomers within NO2-H2OArn Clusters using an IR-IR Pump-probe through the OH and NO Stretching Vibrations", J. Chem. Phys. 113, 975-981 (2009).
  • R. Kumar, R. A. Christie, and K. D. Jordan, "A Modified MSEVB Force Field for Protonated Water Clusters", J. Phys. Chem., 113, 4111-4118 (2009).
  • D. P. Schofield and K. D. Jordan, "Molecular Dynamics Simulations of Bromine Clathrate Hydrates", J. Phys. Chem. B, 113, 7431-7438 (2009) .
  • M. Kaledin, A. L. Kaledin, J. M. Bowman, J. Ding, and K. D. Jordan, "Calculation of the Vibrational Spectra of H5O2+ and its Deuterium-substituted Isotopologues by Molecular Dynamics Simulations" J. Phys. Chem. A, 113, 7671-7677 (2009).
  • G. Jenness and K. D. Jordan, "A DF-DFT-SAPT Investigation of the Binding of Water of Coronene, Dodecabenzocoronene,: Implications for the Water-Graphite Interaction, J. Phys. Chem. B, 113, 10242-10248 (2009).
  • J. Xu and K. D. Jordan, "Application of the Diffusion Monte Carlo Method to the Binding of Excess Electrons to Water Clusters", J. Phys. Chem. A, 114, 1364-1366 (2009).
  • T.-H. Choi and K. D. Jordan, "Potential Energy Landscape of the (H2O)6- Cluster", Chem. Phys. Lett. 475, 293-297, (2009).
2008
  • J. R. Roscioli, N. I. Hammer, M. A. Johnson, K. Diri and K. D. Jordan, "Exploring the Correlation between Network Structure and Electron Binding Energy in the (H2O)7- Cluster through Isomer Photoselected Vibrational Predissociation Spectroscopy and Ab Initio Calculations: Addressing Complexity beyond Types I-III", J. Chem. Phys., 128, 104314 (2008).
  • A. DeFusco, T. Sommerfeld, and K. D. Jordan, "Parallel Tempering Monte Carlo Simulations of the Water Heptamer Anion", Chem. Phys. Lett., 455, 135-138 (2008).
  • H. Jiang, E. Myshakin, K. D. Jordan, R. Warzinski, "Molecular Dynamics Simulations of the Thermal Conductivity of Methane Hydrate", J. Phys. Chem. B, 112, 10207-10216 (2008)..
  • W. M. Lampart, D. P. Schofield, R. A. Christie, and K. D. Jordan, "Model Systems for Exploring Electron Correlation Effects in the Buckling of Surface Dimers in the Si(100) Surface", Mol. Phys., 106, 1697-1702 (2008).
  • T. Sommerfeld, A. DeFusco, and K. D. Jordan, "Model Potential Approaches for Describing the Interactions of Excess Electrons with Water Clusters: Incorporation of Long-range Correlation Effects", J. Phys. Chem. A, 112, 11021 - 11035 (2008) (feature article, cover art).
  • E. E. Baquero, W. H. James, III, T.-H. Choi, K. D. Jordan, and T. S. Zwier, "Single Conformation Spectroscopy of a Flexible Bichromophore: 3-(4-hydroxiphenyl)-N-benzyl-propionamide (HNBPA)", J. Phys. Chem. A, 112, 11115-11123 (2008).
  • T.-H. Choi, and K. D. Jordan, "Analytical Gradients for Geometry Optimizations of (H2O)n- Clusters as Described by the PM1 Polarizable Model", Chem. Phys. Lett. 464, 139-143 (2008)
  • J. Lee, D. C. Sorescu, K. D. Jordan, and J. T. Yates, Jr., "Hydroxyl Chain Formation on the Cu(110) Surface: Watching Water Dissociation", J. Phys. Chem. C, 112, 17672-17677 (2008).
  • P. Maksymovych, D. C. Sorescu, K. D. Jordan, and J. T. Yates, Jr., "Collective Reactivity of Molecular Chains Self-assembled on a Surface", Science, 322, 1664-1667 (2008).
2007
  • H. Jiang, K. D. Jordan, and C. E. Taylor, "Molecular Dynamics Simulations of Methane Hydrate using Polarizable Force Fields", J. Phys. Chem. B, 111, 6486-6492 (2007).
  • J. K. Agbo, D. M. Leitner, E. M. Myshakin, and K. D. Jordan, "Quantum Energy Flow and the Kinetics of Water Shuttling between Hydrogen Bonding Sites of trans formanilide', J. Chem. Phys., 127, 064315-1-10 (2007).
  • H.-B. Liu, K. Deng, T. Cohen, and K. D. Jordan, "Computational Study of the Stereochemistry of Intramolecular Carbolithiation of an Unsaturated Secondary Alkylithium to Produce 2-Methylcyclopentylmethylithium: Reversal of Stereochemistry Caused by a Single THF Molecule of Solvation", Org. Letters, 9, 1911-1914 (2007).
  • D. Schofield and K. D. Jordan, "Theoretical Investigation of the Electronically Excited States of Chlorine Hydrate", J. Phys. Chem. B, 111, 7690-7694 (2007).
  • A. DeFusco, D. Schofield and K. D. Jordan, "Comparison of Models with Distributed Polarizable Sites for Describing Water Clusters", Mol. Phys., 105, 2681-2696 (2007).
  • H. Schneider, J. M. Weber, E. M. Myshakin, K. D. Jordan, J. Bopp, T. Herden, and M. A. Johnson, "Theoretical and Infrared Spectroscopic Investigation of the O2--Benzene and O4--Benzene Complexes", J. Chem. Phys., 127, 084319-1-6 (2007).
  • V. A. Shubert, E. E. Baquero, J. R. Clarkson, W. H. James, J. A. Turk, A. A. Hare, K. Worrel, M. A. Lipton, D. P. Schofield, K. D. Jordan, and T. S. Zwier, "Laser Spectroscopy of a Substituted Aromatic with Two Flexible Side Chains: Intrachain and Interchain Conformational Preferences", J. Chem. Phys., 127, 234315-1-21 (2007).

2006
  • T. Suzuki, D. S. Sorescu, K. D. Jordan, J. Levy, and J. T. Yates, "The Chemisorption of Coronene on Si(001)-2x1", J. Chem. Phys., 124, 054701-1-6 (2006).
  • B. Li, J. Zhao, K. D. Jordan, J. Yang, and H. Petek, "Ultrafast Interfacial Proton-coupled Electron Transfer", Science, 311, 1436-1440 (2006).
  • T. Sommerfeld and K. D. Jordan, "Electron Binding Motifs of (H2O)n- Clusters", J. Am. Chem. Soc., 128, 5828-5833 (2006).
  • J. Cui, H. Liu, and K. D. Jordan, "Theoretical Characterization of the (H2O)21 Cluster: Application of an n-body Decomposition Procedure", J. Phys. Chem., 110, 18872-18878 (2006).
  • T. Suzuki, D. S. Sorescu, K. D. Jordan, and J. T. Yates, "The Chemisorption of Dibenzo[a,j]coronene on Si(001)-2x1", J. Chem. Phys., 124, 224708-1-8 (2006).
  • J. Zhao, B. Li, H. Petek, and K. D. Jordan, "The Interplay between Hydrogen Bonding and Electron Solvation on Hydrated TiO2(110)", Phys. Rev. B, 73, 195309-1-10 (2006).
  • V. V. McCarthy and K. D. Jordan, "Structure and Stability of the (H2O)21 and (H2O)20(H2S) Clusters: Relevance of Cluster Systems to Gas Hydrate Formation", Chem. Phys. Lett., 429, 166-168 (2006).
  • T. Sommerfeld, S. D. Gardner, A. DeFusco, and K. D. Jordan, "Low-lying Isomers and Finite Temperature of (H2O)6-", J. Chem. Phys., 125, 174301-1-7 (2006).
  • A. S. Bayden, K. M. Brummond, and K. D. Jordan, "Computational Insight Concerning the Regiocontrol of the Molybdenum and the Rhodium Catalyzed [2 + 2 + 1] Cycloisomerization Reaction", Organometallics., 25, 5203-5206 (2006).

2005
  • J. R. Clarkson, E. Baquero, V. A. Shubert, T. S. Zwier, E. M. Myshakin, and K. D. Jordan, "Laser-Driven Shuttling of a Water Molecule between H-bonding sites on a Solute", Science, 307, 1443-1446 (2005).
  • H. Liu and K. D. Jordan, "On the Convergence of Parallel Tempering Monte Carlo Simulations on LJ38", J. Phys. Chem., 109, 5203-5207 (2005).
  • J. Headrick, E. G. Diken, R. S. Walters, N. I. Hammer, R. A. Christie, J. Cui, E. M. Myshakin, M. A. Duncan, M. A. Johnson, and K. D. Jordan, "The Shared Nature of the Hydrated Proton from the Cluster Perspective", Science, 308, 1765-1769 (2005).
  • K. Onda, B. Li, J. Zhao, K. D. Jordan, J. Yang, and H. Petek, "Wet electrons at the H2O/TiO2(110) surface", Science, 308, 1154-1158 (2005).
  • R. A. Christie, and K. D. Jordan, "Monte Carlo Simulations of the Finite Temperature Properties of (H2O)6", in Theory and Applications of Computational Chemistry: The First 40 Years, A Volume of Technical and Historical Perspectives Ed. C. E. Dykstra, G. Frenking, K. S. Kim, and G. Scuseria., THEOCHEM, pp. 995-1006 (2005)
  • B. C. Garrett, et al., "The Role of Water on Electron-Initiatied Processes and Radical Chemistry: Issues and Scientific Advances", Chem. Rev., 105, 355-389 (2005).
  • K. Diri, E. M. Myshakin, and K. D. Jordan, "The Role of Vibrational Anharmonicity on the Binding Energies of Water Clusters", J. Phys. Chem., 109, 4005-4009 (2005).
  • J. R. Clarkson, B. C. Dian, L. Moriggi, A. DeFusco, V. McCarthy, K. D. Jordan, and T. S. Zwier, "Direct Measurement of the Energy Thresholds to Conformational Isomerization in Tryptamine: Theorey and Experiment", J. Chem. Phys., 122, 21431, 1-15 (2005).
  • W. D. Robertson, N. I. Hammer, J. E. Bartmess, R. N. Compton, K. Diri, and K. D. Jordan, "Negative Ions of Ethylene Sulfite", J. Chem. Phys., 122, 204319-1 - 204319-6. (2005)
  • L. L. Jones, K. D. Jordan, and N. A. Stillings, "Molecular Visualization in Chemistry Education: The Role of Multidisciplinary Collaboration", Chem. Educ. Res. Pract., 6, 136-149 (2005).
  • N. R. Walker, R. S. Walters, M.-K. Tsai, K. D. Jordan, and M. A. Duncan, "Infrared Photodissociation Spectroscopy of Mg+(H2O)Arn Complexes: Isomers in Progressive Microsolvation", J. Phys. Chem. A, 109, 7057-7067 (2005).
  • N. I. Hammer, E. G. Diken, J. R. Roscioli, E. M. Myshakin, K. D. Jordan, A. B. McCoy, X. Huang, S. Carter, J. M . Bowman, and M. A. Johnson, "The Vibrational Predissociation Spectra of the H5O2+RGn (RG = Ar, Ne) Clusters: Correlation of the Solvent Perturbations in the Free OH and Shared Proton Transitions of the Zundel Ion", J. Chem. Phys., 122, 244301, 1-10 (2005).
  • N. I. Hammer, J. R. Roscioli, M. A. Johnson, E. M. Myshakin, and K. D. Jordan' "Infrared Spectrum and Structural Assignment of the Water Trimer Anion", J. Phys. Chem. A, 109, 11526-11530 (2005).
  • E. Diken, M. A. Johnson, R. A. Christie and K. D. Jordan, "Mid-Infrared Characterization of the NH4+(H2O)n Magic Number Cluster", J. Chem. Phys., 123, 164309-1-7 (2005).
  • T. Sommerfeld and K. D. Jordan, "Quantum Drude Oscillator Model for Describing the Interaction of Excess Electrons with Water Clusters: An Application to (H2O)13-", J. Phys. Chem. A, 109, 11531-11538 (2005).
  • R. A. Christie and K. D. Jordan, "n-Body Decomposition Approach to the Calculation of Interaction Energies of Water Cluster", in Intermolecular Forces, Ed. D. Wales, Springer, Vol. 116. Ed. D. Wales, pp. 27-42 (2005).
2004
  • N. I. Hammer, R. J. Hinde, R. N. Compton, K. Diri, K. D. Jordan, D. Radisic, S. T. Stokes, and K. H. Bowen, "Dipole-Bound Anions of Highly Polar Molecules: Ethlyene Carbonate and Vinylene Carbonate", J. Chem. Phys., 120, 685-690 (2004).
  • A. Bayden and K. D. Jordan, "Use of Extended Dimensions in Global Optimization", Chem. Phys. Lett., 385, 101-104 (2004).
  • M.-K. Tsai and K. D. Jordan, "Electron Attachment to (H2O)2Arn Clusters", J. Phys. Chem. A, 108, 2912-2921 (2004).
  • J. A. Steckel and K. D. Jordan, "Theoretical Methods for Modeling Chemical Processes on Semiconductor Surfaces" in " Computational Materials Chemistry", ed. L. A. Curtiss, and M. S. Gordon, pp. 246-265 (2004), Klumer Academic Publishers, Boston.
  • D. R. Alfonso, K. Karapetian, D. Sorescu, and K. D. Jordan, "Characterization of Water Clusters in Organic Molecular Hosts from Density Functional Theory Calculations", J. Phys. Chem. B, 108, 3431-3436 (2004).
  • J.-W. Shin, N. I. Hammer, E. G. Diken, M. A. Johnson, R. S. Walters, T. D. Jaeger, M. A. Duncan, R. A. Christie, and K. D. Jordan, "Infrared Signature of Structural Motifs Associated with the H+(H2O)n, n = 6-29, Clusters", Science, 304, 1137-1140 (2004).
  • M. Sindelka, V. Spirko, P. Jungwirth, F. Wang, M. Sahasranaman, and K. D. Jordan, "Calculation of the Photodetachment Cross Sections of Dipole-bound electrons from HCN- and HNC-", J. Chem. Phys., 121, 1824-1829 (2004).
  • E. M. Myshakin, K. Diri, and K. D. Jordan, "Theoretical Investigation of the Neutral Precursor of (H2O)6 -", J. Phys. Chem. A., 108, 6758-6762 (2004).
  • K. D. Jordan, "A Fresh Look at Electron Dynamics", Science 306, 618-619 (2004).
2003
  • E.M. Myshakin, K.D. Jordan W.H. Robertson, G.H. Weddle, and M.A. Johnson, "Dominant Structural Motifs of NO-(H2O)n complexes: Infrared spectroscopic and ab initio studies", J. Chem. Phys., 118, 4945-4953 (2003).
  • F. Wang and K. D. Jordan, "Theory of Dipole-Bound Anions", Annual Reviews of Physical Chemistry, 54, 367-396 (2003).
  • G. M. Florio, T.S. Zwier, E. M. Myshakin, K. D. Jordan, and E. L. Sibert, III, "Theoretical Modeling of the OH Stretch Infrared Spectra of Carboxylic Acid Dimers Based on First Principles Anharmonic Couplings", J. Chem. Phys., 118, 1735-1746 (2003).
  • D. Alfonso and K.D. Jordan, "A Flexible Nudged Elastic Band Program for Optimization of Minimum Energy Pathways using Ab Initio Electronic Structure Methods", J. Comp. Chem., 24, 990-996 (2003).
  • K. Karapetian and K. D. Jordan, "Properties of Water Clusters on a Graphite Sheet," in "Water in Confined Environments", ed. J. P. Devlin, and V. Buch, Springer, pp. 139-150, (2003).
  • Y. Jung, Y. Akinasa, K. D. Jordan, and M. S. Gordon, "An Ab Initio Approach to the Structure of two-, three-, and five-dimer Silicon Clusters: An Approach to the Si(100) Surface", Theoretical Chem. Accounts, 109, 268-273 (2003).
  • A. Tharrington and K. D. Jordan, "A Parallel Tempering Monte Carlo Study of (H2O)n=6-9", J. Phys. Chem., 107, 7380-7389 (2003).
  • H. Liu and K. D. Jordan, "Finite Temperature Properties of (CO2)n Clusters", J. Phys. Chem., 107, 5703-5709 (2003).
  • F. Wang and K. D. Jordan, "A Parallel Tempering Monte Carlo Investigation of (H2O)6-", J. Chem. Phys., 119, 11645-11653 (2003).
  • E. M. Myshakin, K. D. Jordan, E. L. Sibert, III, and M. A. Johnson, "Large Anharmonic Effects in the Infrared Spectra of the Symmetrical CH3NO2-(H2O) and CH3CO2-(H2O) Complexes", J. Chem. Phys., 119, 10138-10145 (2003)..
  • N. I. Hammer, K. Diri, K. D. Jordan, C. Desfrancois, and R. N. Compton, "Dipole-bound Anions of Carbonyl, Nitrile, Sulfoxide, and Sulfite Containing Molecules", J. Chem. Phys., 119, 3650 (2003).

2002
  • F. Wang, D. C. Sorescu, and K. D. Jordan, "Calculation of Voltage-dependent STM Images of Acetylene on the Si(001) Surface", J. Phys. Chem. B, 106, 1316-1321 (2002).
  • F. Vila and K.D. Jordan, "Theoretical Study of the Dipole-Bound Excited States of I -(H2O)4", J. Phys. Chem. A,106, 1391-1397 (2002).
  • D. Alfonso and K.D. Jordan, "Rearrangement Pathways of the Water Trimer and Tetramer Anions", J. Chem. Phys., 116, 3612-3616 (2002).
  • L.J. Munro, A. Tharrington, and K.D. Jordan, "Global Optimizations and Finite Temperature Simulations of Atomic and Molecular Clusters", Computer Phys. Comm., 145, 1-23 (2002).
  • F. Wang and K. D. Jordan, "Application of a Drude Model to the Binding of Excess Electrons to Water Clusters", J. Chem. Phys, 116, 6973-6981 (2002).
  • J.A. Steckel, K.D. Jordan, and Ph. Avouris, "Oxygen Atom Reactions with Circumtrindene and Related Molecules: Analogues for the Oxidation of Nanotube Caps", J. Phys. Chem., 106, 2572-2579 (2002).
  • W.H. Robertson, K. Karapetian, P. Ayotte, K.D. Jordan, and M.A. Johnson, "Infrared Predissociation Spectroscopy of I- (CH3OH)n, Cooperativity in Asymmetric Solvation", J. Chem. Phys., 116, 4853-4857 (2002).
  • W. H. Robertson, M. A. Johnson, Y. M. Myshaken, and K. D. Jordan, "Evaluation of the Charge-Transfer component of the Anionic H-bond via Spin Suppression of the Intra-Cluster Proton Transfer Reaction in the NO--H2O Entrance Channel Complex", J. Phys. Chem., 106, 10010-10014 (2002).
  • R. A. Christie and K. D. Jordan, "Finite Temperature Behavior of H+(H2O)6 and H+(H2O)8", J. Phys. Chem., 106, 8376-8381 (2002).
  • G. M. Florio, T. S. Zwier, R. A. Christie, and K. D. Jordan, "Conformational Preferences of Jet-cooled Melatonin: Probing trans- and cis-Amide Regions of the Potential Energy Surface", J. Am. Chem. Soc., 124, 10236-10247 (2002).
  • E. A. Woronowicz, W. H. Robertson, G. H. Weddle, M. A. Johnson, Y. Myshakin and K. D. Jordan, "Infrared Spectroscopic Characterization of the Symmetrical Hydration Motif in the SO2-H2O Complex", J. Phys. Chem. 106, 7086-7089 (2002).

2001
  • L. J. Munro, J. K. Johnson, and K. D. Jordan, "An Interatomic Potential for Mercury", J. Chem. Phys., 114, 5545-5551 (2001).
  • R. A. Christie and K. D. Jordan, "Theoretical Study of the H3O+(H2O)4 Cluster", J. Phys. Chem. A, 105, 7551-7558 (2001).
  • F. Wang and K.D. Jordan, "A Drude Model Approach to Dispersion Interactions in Dipole-bound Anions", J. Chem. Phys., 114, 10717-10724 (2001).
  • D. C. Sorescu, K. D. Jordan, and Ph. Avouris, "Theoretical Study of Oxygen Adsorption on Graphite and the (8,0) Single-walled Carbon Nanotube", J. Phys. Chem. B, 105, 11227-11232 (2001).

2000  

  • J.M. Pedulla and K.D. Jordan, "Accurate Calculation of the Interaction Energies in Hydrogen-Bonded Complexes", in "Recent Theoretical and Experimental Advances in Hydrogen-Bonded Clusters", ed. S. S. Xantheas, NATO ASI series, Plenum Press, 35-44 (2000).
  • K.D. Jordan, "Perspectives on 'Benzynes, Dehydroconjugated Molecules, and the Interaction of Orbitals Separated by a Number of Intervening Bonds' by R. Hoffmann, A. Imamura and W.J. Hehre", Theoretical Chemistry Accounts, 103, 286-288 (2000).
  • T.-C. Shen, J.A. Steckel and K.D. Jordan, "Electron-Stimulated Bond Rearrangements on the H/Si(100)-3x1 Surface", Surf. Sci. 446, 211-218 (2000).
  • C.J. Gruenloh, Joel R. Carvey, F.C. Hagemeister, T.S. Zwier, J.T. Wood, III, and K.D. Jordan, "Resonant ion-dip Infrared Spectroscopy of Benzene-(Water)9; Expanding the Cube", J. Chem. Phys., 113, 2290-2303 (2000).
  • D. C. Sorescu and K. D. Jordan, "Theoretical Study of the Adsorption of Acetylene on the Si(001) Surface", J. Phys. Chem. B, 104, 8259-8267 (2000).
  • D. Feller and K. D. Jordan, "Estimating the Strength of Water/Single-layer Graphite Interaction", J. Phys. Chem. A, 104, 9971-9975 (2000).
  • F. Vila, P. Borowski and K. D. Jordan, "Theoretical Study of the Low-lying Electronically Excited States of Diacetylene", J. Phys. Chem. A, 104, 9009-9016 (2000).

1999  

  • P. Ayotte, G.H. Weddle, G.G. Bailey, M.A. Johnson, F. Vila and K.D. Jordan, " Infrared Spectroscopy of Negatively Charged Water Clusters: Evidence for a Linear Network", J. Chem. Phys., 110, 6268-6277 (1999).
  • M.F. Falcetta and K.D. Jordan, "Ab Initio Investigation of the Temporary Anion States of Silane and the Linear Silanes: SinH2n+2, n=2-5", Chem. Phys. Lett., 300, 588-594 (1999).
  • W.B Blanton, S.W. Gordon-Wylie, K. Jordan, J.T. Wood, G. Clark and T.J. Collins, " A Cube of Water: Synthesis and X-Ray Structure of an (H2O)8 Clathrate Complex", J. Am. Chem. Soc., 121, 3551-3552 (1999).
  • D.E. Love and K.D. Jordan, "Near Threshold Electron-impact Excitation of the Low-lying Rydberg States of Ethylene," J. Phys. Chem., 103, 5667-5670 (1999).

1998  

  • K.D. Jordan and M.N. Paddon-Row, "Electron Transfer Calculations", in Encyclopedia of Comp. Chem., ed., P.V.R. Schleyer, Vol. 2, 826-835 (1998).
  • P. Diep, K.D. Jordan, J.K. Johnson, and E.J. Beckman, "CO2-Fluorocarbon and CO2-Hydrocarbon Interactions from First-Principles Calculations", J. Phys. Chem., 102, 2231-2236 (1998).
  • P. Borowski, K. D. Jordan, J. Nichols, and P. Nachtigall, "Investigation of a Hybrid MCSCF-DFT Procedure", Theoretical Chemistry Accounts, 99, 135-140 (1998).
  • E. P. Clifford, P. G. Wenthold, W. C. Lineberger, G. B. Ellison, C. X. Wang, J. J. Grabowski, F. Vila, and K. D. Jordan, "Properties of Tetramethyleneethane (TME) as Revealed by Ion Chemistry and Ion Photoelectron Spectroscopy", J. Chem. Soc., Perkin Trans. 2, 1015-1022 (1998).
  • M. Gutowski, K.D. Jordan, and P. Skurski, "Electronic Structure of Dipole-bound Anions", J. Phys. Chem., 102, 2624-2633 (1998).
  • A. Sanov, W.C. Lineberger and K.D. Jordan, "Electronic Structure of (CS2)2-", J. Phys. Chem., 102, 2509-2511 (1998).
  • J.M. Pedulla, K. Kim and K.D. Jordan, "Theoretical Study of the n-Body Interaction Energies of the Ring, Cage and Prism Forms of (H2O)6", Chem. Phys. Lett., 291, 78-84 (1998).
  • C.J. Gruenloh, J.R. Carney, F.G. Hagemeister, C.A. Arrington, T.S. Zwier, S.Y. Fredericks, J.T. Wood, III, and K.D. Jordan, "Resonant Ion-dip Infrared Spectroscopy of the S4 and D2d Water octamers in Benzene-(water)8 and (Benzene)2-(water)8", J. Chem. Phys., 109, 6601-6614 (1998).
  • J.M. Pedulla and K.D. Jordan, "Melting Behavior of the (H2O)6 and (H2O)8 Clusters", Chem. Phys., 239, 593-601 (1998).
  • A. Sanov, S. Nandi, K. D. Jordan and W.C. Lineberger, "Photochemistry of (OCS)n- Cluster Ions", J. Chem. Phys., 109, 1264-1270 (1998).

1997

  • M. Gutowski, P. Skurski, K.D. Jordan, and J. Simons, "Energies of Dipole-bound Anionic States", Int. Journal of Quantum Chemistry, 64, 183-191 (1997).
  • S.Y. Fredericks and K.D. Jordan, "On the Possible Existence of a Charge-Separated (H3O+)4(OH-)4 Form of (H2O)8", Mol. Phys., 92, 445-448 (1997).
  • S.Y. Fredericks, J.M. Pedulla, K.D. Jordan and T. S. Zwier, "OH Stretch Spectra of (H2O)3 and Benzene-(H2O)3", Theoretical Chemistry Accounts, 96, 51-55 (1997).
  • C.J. Gruenloh, J.R. Carney, C.A. Arrington, T.S. Zwier, S.Y. Fredericks, and K.D. Jordan, "Infrared Spectrum of a Molecular Ice Cube: The S4 and D2d Water Octamers in Benzene-(Water)8", Science 276, 1678-1681 (1997).
  • K.D. Jordan, D. Nachtigallova, and M.N. Paddon-Row, "Long-Range Intramolecular Interactions: Implications for Electron Transfer", in Modern Electronic Structure Theory and Applications in Organic Chemistry, ed. E.R. Davidson, World Scientific, Singapore, pp. 257-286, (1997).

1996

  • P. Nachtigall, K. D. Jordan, A. Smith, and H. Jónsson, "Investigation of the Reliability of Density Functional Methods: Reaction and Activation Energies for Si-Si Bond Cleavage and H2 Elimination from Silanes", J. Chem. Phys., 104, 148-158 (1996).
  • D. Love, D. Nachtigallova, K. D. Jordan, J. M. Lawson, and M. N. Paddon-Row, "Electronically Excited States of 1,4:5,8-Bismethano-1,4,4a,5,8,8a-hexahydronapthalene, a Non-Conjugated Diene: Comparison of Theory and Experiment", J. Am. Chem. Soc., 118, 1235-1240 (1996).
  • S. Y. Fredericks, K. D. Jordan, and T. S. Zwier, "Theoretical Characterization of the Structure and Vibrational Spectra of the Benzene- (H2O)n n=1-3, Clusters", J. Phys. Chem., 100, 7810-7821 (1996).
  • D. Nachtigallova, D. E. Love, and K. D. Jordan, "Low-lying Electronically Excited States of CH3Cl: Comparison of Theory and Experiment", J. Phys. Chem., 100, 5642-5648 (1996).
  • R.K. Frost, F. Hagemeister, C.A. Arrington, T.S. Zwier, and K.D. Jordan, "Fluorescence-dip Infrared Spectroscopy of Tropolone and Tropolone-OD", J. Chem. Phys., 105, 2595-2604 (1996).
  • R.K. Frost, F. Hagemeister, D. Schleppenbach, T.S. Zwier, and K.D. Jordan, "Fluorescence-dip Infrared Spectroscopy of the Tropolone- H2O Complex", J. Chem. Phys. 105, 2605-2617 (1996).
  • M. Gutowski, P. Skurski, A. Boldyrev, J. Simons, K. D. Jordan, "The Contribution of Electron Correlation to the Stability of Dipole-Bound Anionic States", Phys. Rev. A, 54, 1906-1909 (1996).
  • J.M. Pedulla, F. Vila, and K.D. Jordan, "Binding Energy of the Ring Form of (H2O)6: Comparison of the Results of Conventional and Localized-Orbital MP2 Calculations", J. Chem. Phys., 105, 11091-11099 (1996).
  • P. D. Burrow, G. A. Gallup, I. I. Frabrikant, and K. D. Jordan, "Dissociative Attachment Studies of Halogen Containing Molecules: Problems, Applications, and Challenges", Australian J. of Physics, 49, 403-423 (1996).

1995

  • M. D. E. Forbes, S. R. Rubera, D. Nachtigallova, K. D. Jordan, and J. C. Barborak, "Site-Selective Photochemistry Caused by Stereoelectronic Effects in an Alternating 2-Norbornyl-CO Copolymer", J. Am. Chem. Soc., 117, 3946-3951 (1995).
  • D. E. Love and K. D. Jordan, "Electron Impact Excitation of the Singlet and Triplet B1u ( -> *) States of Ethylene near Threshold", Chem. Phys. Letters, 235, 479-483 (1995).
  • J. J. Nash, T. S. Zwier, and K. D. Jordan, "Mode Selective Photoisomerization in 5-Hydroxytropolone: II Theory", J. Chem. Phys., 102, 5260-5270 (1995).
  • A. P. Smith, H. Yan, J. K. Wiggs, H. Jónsson, L. R. Corrales, P. Nachtigall, and K. D. Jordan, "Si Adatom Binding and Diffusion on the Si(100) Surface: Comparison of Ab Initio, Semi-empirical, and Empirical Potential Results", J. Chem. Phys., 102, 1044-1056 (1995).
  • A.J. Post, J.J. Nash, D.E. Love, K.D. Jordan, and H. Morrison, "Photochemical Activation of Distal Functional Groups in Polyfunctional Molecules. Photochemistry and Photophysics of the syn-7- and anti-7-Chlorobenzonorbornenes", J. Am. Chem. Soc., 117, 4930-4935 (1995).
  • K. Kim and K.D. Jordan, "Theoretical Calculation of the OH Rotational Barrier in Hydroquinone", Chem. Phys. Letters, 241, 39-44 (1995).
  • P. Nachtigall and K. D. Jordan, "Barriers for Hydrogen Atom Diffusion on the Si(100)2x1 Surface", J. Chem. Phys., 102, 8249-8254 (1995).
  • D. M. Pearl, P. D. Burrow, J. J. Nash, H. Morrison, D. Nachtigallova, and K. D. Jordan, "Dissociative Attachment as a Probe of the Distance Dependence of Intramolecular Electron Transfer", J. Phys. Chem., 99, 12379-12381 (1995).

1994

  • K. Kim and K. D. Jordan, "Theoretical Calculation of the OH Rotational Barrier in Phenol" Chem. Phys. Letters, 218, 261-269 (1994).
  • M. J. Shephard, M. N. Paddon-Row, and K. D. Jordan, "Why is a Simple n-Alkyl Bridge More Efficient Than a Polynorbornyl Bridge at Mediating Through-Bond Coupling?", J. Am. Chem. Soc., 116, 5328-5333 (1994).
  • K. Kim, K. D. Jordan, and M. N. Paddon-Row, "Long-Range Interactions in a Series of Rigid Nonconjugated Dienes. 2. Role of Electron Correlation in Determining the Distance Dependence of the +,- and +*, -* Splittings", J. Phys. Chem., 98, 11053-11059 (1994).
  • P. Nachtigall and K. D. Jordan, "Comment on 'Temperature Programmed Desorption of Molecular Hydrogen from a Si(100)-2x1 Surface' Theory and Experiment", J. Chem. Phys., 101, 2648-2649 (1994).
  • K. Kim and K. D. Jordan, "Comparison of Density Functional and MP2 Calculations on the Water Monomer and Dimer", J. Phys. Chem., 98, 10089-10094 (1994).
  • K. Kim, K. D. Jordan, and T. Zwier, "Structure of the (H2O)6 and Benzene-(H2O)6Clusters", J. Am. Chem. Soc., 116, 11568-11569 (1994).
  • P. Nachtigall, K. D. Jordan, and C. Sosa, "Theoretical Study of the Mechanism of Recombinative Hydrogen Desorption from the Monohydride Phase of Si(100): The Role of Defect Migration", J. Chem. Phys., 101, 8073-8081 (1994).

1993

  • P. Nachtigall and K. D. Jordan "Theoretical Study of the Low-lying Triplet and Singlet Species of Tetramethyleneethane: Prediction of a Triplet below Singlet State Order at the Triplet Equilibrium Geometry", J. Am. Chem. Soc., 115, 270-271 (1993).
  • M. N. Paddon-Row, M. J. Shephard, and K. D. Jordan, "A Simple Procedure for Investigating the Influence of a Chromophore's Orbital Energies on Electronic Coupling through Saturated Hydrocarbon Bridges", J. Am. Chem. Soc., 115, 3312-3313 (1993).
  • M. N. Paddon-Row and K. D. Jordan, "Analysis of the Distance Dependence and Magnitude of the + ,- and +* ,-* Splittings in a Series of Diethynyl- [n] Staffanes: An ab initio Molecular Orbital Study", J. Am. Chem. Soc., 115, 2952-2960 (1993).
  • M. N. Paddon-Row, M. J. Shephard, and K. D. Jordan, "Predicted Weak Distance Dependence of Through-Bond Mediated Electronic Coupling in n-Alkane Bridges. An ab initio Molecular Orbital Study", J. Phys. Chem., 97, 1743-1745 (1993).
  • C. J. Tsai and K. D. Jordan, "Theoretical Study of Small Water Clusters: Low-energy Fused Cubic Structures for (H2O)n , n=8, 12, 16, and 20", J. Phys. Chem., 97, 5208-5210 (1993).
  • J. J. Nash, D. V. Carlson, K. D. Jordan, A. E. Kasper, D. E. Love, and H. Morrison, "Photoactivation through (* + *) LUMO mixing. Synthesis and Excited-state Studies of 7-Chloro-2-trimethylsiloxynorbornene and 9-Chloro-2-methoxyexotricyclo [5.2.1.82,6] dec-3-ene," J. Am. Chem. Soc., 115, 8969-8979 (1993).
  • M. J. Shephard, M. N. Paddon-Row, and K. D. Jordan, "Electronic Coupling through Saturated Hydrocarbon Bridges", Chem. Phys., 176, 289- 304 (1993).
  • P. Nachtigall, K. D. Jordan, and C. Sosa, "Ab Initio Calculation of the Energy of Recombinative Hydrogen Desorption from the Monohydride Phase of Si(100)", J. Phys. Chem., 97, 11666-11672 (1993).
  • C. J. Tsai and K. D. Jordan, "Theoretical Study of the (H2O)6 Cluster", Chem. Phys. Letters, 213, 181-188 (1993).
  • C. J. Tsai and K. D. Jordan, "Use of the Histogram and Jump Walking Methods for Overcoming Slow Barrier Crossing Behavior in Monte Carlo Simulations: Applications to the Phase Transitions in the (Ar)13 and (H2O)8 Clusters", J. Chem. Phys., 99, 6957-6970 (1993).
  • D. M. Pearl, P. D. Burrow, J. J. Nash, H. Morrison, and K. D. Jordan, "Dissociative Attachment as a Probe of Intramolecular Electron Transfer", J. Am. Chem. Soc., 115, 9876-9877 (1993).
  • C. J. Tsai and K. D. Jordan, "Use of an Eigenmode Method to Locate the Stationary Points on the Potential Energy Surfaces of Selected Argon and Water Clusters", J. Phys. Chem., 97, 11227-11237 (1993).
  • C. Sosa, C. Lee, P. Nachtigall, and K. D. Jordan, "Density Functional Calculation of the Silicon-Hydrogen Dissociation Energies on the Si(100) Surface", Mater. Res. Soc. Symp. Proc., 315, 273-277 (1993).
Kenneth D. Jordan
Dept. of Chemistry, University of Pittsburgh,
219 Parkman Avenue, Pittsburgh, PA 15260
Phone: (412) 624-8690     FAX: (412) 624-8611     email: jordan@a.psc.edu
This page last updated:
Kenneth D. Jordan
Dept. of Chemistry, University of Pittsburgh,
219 Parkman Avenue, Pittsburgh, PA 15260
Phone: (412) 624-8690     FAX: (412) 624-8611     email: jordan at pitt.edu
This page last updated: