Publications

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.

2024

B. Avramidis, H. P. Paudel, D. Alfonso, Y. Duan, and K. D. Jordan, "Ground State Property Calculations of LiHn Complexes using IBM Qiskit's Quantum Simulator", AIP Advances, in press.

2023

M. F. Falcetta, M. C. Fair, S. R. Slimak, K. D. Jordan, and T. Sommerfeld, "Use of Bound State Methods to Calculate Partial and Total Widths of Shape Resonances", Phys. Chem. Chem. Phys., 25, 31028-31039 (2023). DOI:10.1039/D3CP04154A

D. Mulvey and K. D. Jordan, "Application of a Fluctuating Charge Polarization Model to Large Polyaromatic Hydrocarbons and Graphene Nanoflakes", J. Phys. Chem. Lett., 14, 7869–7875 (2023). DOI:10.1021/acs.jpclett.3c02013

J. M. Finney, T. H. Choi, R. M. Huchmala, J. P. Heindel, S. S. Xantheas, K. D. Jordan, and A. B. McCoy, "Isotope Effects in the Zundel-Eigen somerization of H⁺(H₂O)₆", J. Phys. Chem. Lett., 14, 4666-4672 (2023). DOI:10.1021/acs.jpclett.3c00952

2022

S. R. Slimak, and K. D. Jordan,"On the Binding of an Electron by a Finite Fixed Dipole" J. Phys. Chem. Lett., 13, 44, 10331-10334 (2022). DOI:10.1021/acs.jpclett.2c02785

J. Brezski, and K. D. Jordan,"On the formation of C5H5N^- ions in sprayed water microdroplets" Proc. Nat. Acad. Sci., 119(38):e2208031119 (2022). DOI:10.1073/pnas.2208031119

J. Brzeski, and K. D. Jordan,"Non-Valence Anions of Pyridine and the Diazines" J. Phys. Chem. A, 126, 5310-5313 (2022). DOI: 10.1021/acs.jpca.2c04040

Y. Zhao, Y. Guo, Y. Yao, A. Dumi, D. M Mulvey, S. Upadhyay, Y. Zhang, K. D Jordan, J. Yang, X. Tang, "Q-GPU: A Recipe of Optimizations for Quantum Circuit Simulation Using GPUs," 2022 IEEE International Sympos. on High-Perform. Computer Architecture (HPCA), 726-740, (2022). DOI:10.1109/HPCA53966.2022.00059

A. Dumi, S. Upadhyay, L. Bernasconi, H. Shin, A. Benali, and K. D. Jordan,"The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations", J. Chem. Phys., 156, 144702 (2022). DOI:10.1063/5.0085982

S. Mitra, J. Denton, P. Kelleher, M. A. Johnson, T. Guasco, T. H. Choi, and K. D. Jordan, "Water Network Shape-Dependence of Local Interactions with the Microhydrated NO₂^- and CO₂^- Anionic Head Groups by Cold Ion Vibrational Spectroscopy", J. Phys. Chem. A, 126, 2471-2479 (2022). DOI:10.1021/acs.jpca.2c00721

Y. Han, P. Das, Y, He, D. C. Sorescu, K. D. Jordan, and N. L. Rosi,"Crystallographic Mapping and Deliberate Tuning of Water Adsorption in Metal-organic Frameworks Featuring Distinct Open Metal Sites", J. Am. Chem. Soc., 144, 42, 19567-19575 (2022). DOI:10.1021/j acs.2c08717

M. A. Kim, D. Sorescu, S. Amemiya, K. Jordan, and H. Liu,"Real Time Modulation of Hydrogen Evolution Activity of Graphene Electrodes Using Mechanical Strain", ACS Appl. Mater. Interfaces 14, 10691-10700 (2022).

D. M. Mulvey and K. D. Jordan,"Progress Towards a One-Electron Model for the Non-valence Correlation-bound Anions of Polycyclic Aromatic Hydrocarbons", Electron. Struct. 4, 014010 (2022). DOI:10.1088/2516-1075/ac522a

S. Mitra, T. Khuu, T. H. Choi, R. Huchmala, K. D. Jordan, A. McCoy, and M. A. Johnson,"Vibrational Signatures of HNO₃ Acidity When Complexed With Microhydrated Alkali Metal Ions, M⁺∙(HNO₃)(H₂O)_n=5 (M=Li, K, Na, Rb, Cs), at 20 K.", J. Phys. Chem. A 126, 1640-1647 (2022). DOI:10.1021/acs.jpca.1c10352 (selected as an editor's choice article)

2021

Aude Lietard, Jan R. R. Verlet, Stephen Slimak, and Kenneth D. Jordan,"Temporary Anion Resonances of Pyrene: A 2D Photoelectron Imaging and Computational Study", J. Phys. Chem. A 125 (32), 7004-7013 (2021).DOI:10.1021/acs.jpca.1c05586

E. V. Henderson, and K. D. Jordan,"Two-Dimensional Adiabatic Model for Calculating Progressions Resulting from Stretch-Rock Coupling in Vibrational Spectra of Anion -Water Complexes", J. Phys. Chem. Lett. 12, 6326-6329 (2021). DOI: 10.1021/acs.jpclett.1c01625

Stephen R. Slimak, Kenneth D. Jordan, and Michael F. Falcetta,"Role of Overlap between the Discrete State and Pseudocontinuum States in Stabilization Calculations of Metastable States", J. Phys. Chem. A 125, 4401-4408 (2021). DOI: 10.1021/acs.jpca.1c02699

Miguel A. Morales-Silva, Kenneth D. Jordan, Luke Shulenburger, and Lucas K. Wagner,"Frontiers of stochastic electronic structure calculations", J. Chem. Phys. 154, 170401 (2021). DOI: 10.1063/5.0053674

Benjamin J. Carlson, Michael F. Falcetta, Stephen R. Slimak, and Kenneth D. Jordan,"A Fresh Look at the Role of the Coupling of a Discrete State with a Pseudocontinuum State in the Stabilization Method for Characterizing Metastable States", J. Phys. Chem. Lett. 12 (4), 1202-1206 (2021). DOI: 10.1021/acs.jpclett.0c03738

2020

Nan Yang, Sean C. Edington, Tae Hoon Choi, Elva V. Henderson, Joseph P. Heindel, Sotiris S. Xantheas, Kenneth D. Jordan, and Mark A. Johnson, "Mapping the temperature-dependent and network site-specific onset of spectral diffusion at the surface of a water cluster cage", Proc. Natl. Acad. Sci. 117, 26047-26052 (2020). DOI: 10.1073/pnas.2017150117

S. Upadhyay, A. Dumi, J. Shee, and K. D. Jordan, "The Role of High-Order Electron Correlation Effects in a Model System for Non-valence Correlation-bound Anions", J. Chem. Phys. 153, 224118 (2020). DOI:10.1063/5.0030942. arXiv:2010.00080

A. Benali, K. Gasperich, K. D. Jordan, T. Applencourt, Ye Luo, M. C. Bennett, J. T. Krogel, L. Shulenburger, P. R. C. Kent, P.-F. Loos, A. Scemama, and M. Caffarel, "Towards a Systematic Improvement of the Fixed-Node Approximation in Diffusion Monte Carlo for Solids", J. Chem. Phys. 153, 184111 (2020). DOI: 10.1063/5.0021036. arXiv:2007.11673

A. Kairalapova and K. D. Jordan, "Analysis of the Contributions to the Kinetic and Potential Energies of an H Atom in the Presence of a Point Charge: the Molecular Virial Theorem Revisited", J. Phys. Chem. A 124, 4534–4538 (2020). DOI: 10.1021/acs.jpca.0c02758

Q. Sun, X. Zhang, S. Banerjee, P. Bao, M. Barbry, N. S. Blunt, N. A. Bogdanov, G. H. Booth, J. Chen, Z.-H. Cui, J. J. Eriksen, Y. Gao, S. Guo, J. Hermann, M. R. Hermes, K. Koh, P. Koval, S. Lehtola, Z. Li, J. Liu, N. Mardirossian, J. D. McClain, M. Motta, B. Mussard, H. Q. Pham, A. Pulkin, W. Purwanto, P. J. Robinson, E. Ronca, E. Sayfutyarova, M. Scheurer, H. F. Schurkus, J. E. T. Smith, C. Sun, S.-N. Sun, S. Upadhyay, et al. "Recent developments in the PySCF program package", J. Chem. Phys. 153, 024109 (2020), DOI: 10.1063/5.0006074. arXiv:2002.12531

P. R. C. Kent, A. Annaberdiyev, A. Benali, M. C. Bennett, E. J. Landinez Borda, P. Doak, H. Hao, K. D. Jordan, J. T. Krogel, I. Kylänpää, J. Lee, Y. Luo, F. D. Malone, C. A. Melton, L. Mitas, M. A. Morales, E. Neuscamman, F. A. Reboredo, B. Rubenstein, K. Saritas, S. Upadhyay, G. Wang, S. Zhang, and L. Zhao, "QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion Quantum Monte Carlo", J. Chem. Phys. 152, 174105:1–20 (2020), editor's choice. DOI: 10.1063/5.0004860. arXiv:2003.01831v1.

2019

K. D. Jordan, "Smallest water clusters supporting the ice I structure", PNAS 116, 24383–24385 (2019). DOI: 10.1073/pnas.1918178116

A. Kairalapova, K. D. Jordan, M. F. Falcetta, D. K. Steiner, B. L. Sutter, and J. S. Gowen, "Prediction of a Non-Valence Temporary Anion State of (NaCl)₂", J. Phys. Chem. B 123, 9198–9205 (2019). DOI: 10.1021/acs.jpcb.9b07782

B. Henderson and K. D. Jordan, "One-Dimensional Adiabatic Model Approach for Calculating Progressions in Vibrational Spectra of Ion-Water Complexes", J. Phys. Chem. A 123, 7042–7050 (2019). DOI: 10.1021/acs.jpca.9b04157

J. K. Denton, P. J. Kelleher, M. A. Johnson, M. D. Baer, S. M. Kathmann, C. J. Mundy, B. A. W. Rudd, H. C. Allen, T. H. Choi, and K. D. Jordan, "Carboxylate Molecular-level Origin of the Carboxylate Head Group Response to Divalent Metal Ion Complexation at the Air-Water Interface", Proc. Nat. Acad. Sci. 116, 14874–14880 (2019). DOI: 10.1073/pnas.1818600116

Y. Garniron, T. Applencourt, K. Gasperich, A. Benali, et al. "Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs", J. Chem. Theory Comput. 15, 3591–3609 (2019). DOI: 10.1021/acs.jctc.9b00176

T. H. Choi and K. D. Jordan, "Model Potential Study of Non-Valence Correlation-Bound Anions of (C₆₀)_n Clusters: the Role of Electric Field-Induced Charge Transfer", Faraday Discuss. 217, 547–560 (2019). DOI: 10.1039/c8fd00199e

K. D. Jordan and A. Heßelmann, "Comment on 'Physisorption of Water on Graphene: Sub-Chemical Accuracy from Many-Body Electronic Structure Methods'", J. Phys. Chem. C 123, 10163–10165 (2019). DOI: 10.1021/acs.jpcc.9b02326

A. Kairalapova, K. D. Jordan, D. N. Maienshein, M. C. Fair, and M. F. Falcetta, "Prediction of a Non-Valence Temporary Anion Shape Resonance for a Model (H₂O)₄ System", J. Phys. Chem. A 123, 2719–2726 (2019). DOI: 10.1021/acs.jpca.8b11881

2018

C. H. Duong, N. Yang, P. J. Kelleher, M. A. Johnson, R. J. DiRisio, A. B. McCoy, Q. Yu, J. M. Bowman, B. V. Henderson, and K. D. Jordan, "Tag-Free and Isotopomer-Selective Vibrational Spectroscopy of the Cryogenically Cooled H
₉ O ⁺
₄, Cation with Two-Color, IR–IR Double-Resonance Photoexcitation: Isolating the Spectral Signature of a Single OH Group in the Hydronium Ion Core", J. Phys. Chem. A 122, 9275–9284 (2018). DOI: 10.1021/acs.jpca.8b08507

H. Hao, J. Shee, S. Upadhyay, C. Ataca, K. D. Jordan, and B. M. Rubenstein, "Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods", J. Phys. Chem. Lett. 9, 6185–6190 (2018). DOI: 10.1021/acs.jpclett.8b02733

K. Gasperich, K. D. Jordan, and J. Simons, "Strategy for Creating Rational Fraction Fits to Stabilization Graph Data on Metastable Electronic States", Chem. Phys. 515, 342–349 (2018). DOI: 10.1016/j.chemphys.2018.07.019

2017

V. K. Voora, A. Kairalapova, T. Sommerfeld, and K. D. Jordan, "Theoretical Approaches for Treating Non-Valence Correlation-Bound Anions", J. Chem. Phys. 147, 214114:1–11 (2017). DOI: 10.1063/1.4991497

T. H. Choi, T. Vazhappilly, and K. D. Jordan, "Implementation of Analytical Gradients and of a Mixed Real and Momentum Space DVR Method for Excess Electron Systems Described by a Self-Consistent Polarization Model", J. Chem. Phys. 147, 161717:1–8 (2017). DOI: 10.1063/1.4990396

J.-P. Piquemal and K. D. Jordan, "Preface: Special Topic From Quantum Mechanics to Force Fields", J. Chem. Phys. 147, 161401:1–3 (2017) (special issue). DOI: 10.1063/1.5008887

K. Gasperich, M. Deible, and K D. Jordan, "H₄: A Model System for Assessing the Performance of Diffusion Monte Carlo Calculations Using a Single Slater Determinant Trial Function", J. Chem. Phys. 147, 074106:1–5 (2017). DOI: 10.1063/1.4986216

M. F. Falcetta, N. D. Reilly, and K. D. Jordan, "Stabilization Calculations of the Low-Lying Temporary Anion States of Be, Mg, and Ca", Chem. Phys. 482, 239–243 (2017). DOI: 10.1016/j.chemphys.2016.09.005

S. N. Reddy and K. D. Jordan, "Comment on a Spurious Prediction of a Non-Planar Geometry for Benzene at the MP2 Level of Theory", Chem. Phys. Lett. 669, 230–232 (2017). DOI: 10.1016/j.cplett.2016.12.047

2016

M. Sherman, M. R. Ams, and K. D. Jordan, "Symmetry-Adapted Perturbation Theory Energy Analysis of Alkyl Fluorine–Aromatic Interactions in Torsion Balance Systems", J. Phys. Chem. A 120, 9292–9298 (2016). DOI: 10.1021/acs.jpca.6b09193

K. Gasperich and K. D. Jordan, "Diffusion Monte Carlo Study of the Parallel Displaced Form of the Benzene Dimer", Recent Progress in Quantum Monte Carlo, ACS Symposium Series, editors: L. Mitas, P.-N. Roy, and S. Tanaka, 1234, 107–117 (2016). DOI: 10.1021/bk-2016-1234.ch007

C. T. Wolke, J. A. Fournier, L. C. Dzugan, A. B. McCoy, T. T. Odbadrakh, K. D. Jordan, M. R. Fagiani, H. Knorke, K. R. Asmis, and M. A. Johnson, "Spectroscopic Snapshots of the Proton-Transfer Mechanism in Water", Science 354, 1131–1135 (2016). DOI: 10.1126/science.aaf8425

K. D. Jordan and K. Sen, "Theoretical Studies of Neutral and Charged Water Clusters", Chemical Modelling, editors: M. Springborg and J.-O. Joswig, 13, 105–131 (2016). DOI: 10.1039/9781782626862-00105

O. Gorlova, J. W. DePalma, C. T. Wolke, A. Brathwaite, T. T. Odbadrakh, K. D. Jordan, A. B. McCoy, and M. A. Johnson, "Characterization of the primary hydration shell of the hydroxide ion with H₂ tagging vibrational spectroscopy of the OH^–·(H₂O)_n=2,3 and OD^–·(D₂O)_n=2,3 clusters ", J. Chem. Phys. 145, 134304:1–8 (2016). DOI: 10.1063/1.4962912

K. A. Archer and K. D. Jordan, "Proton-coupled Electron Transfer in [Pyridine·(H₂O)_n]^–, n = 3, 4, Cluster", Chem. Phys. Lett. 661, 196–199 (2016). DOI: 10.1016/j.cplett.2016.08.078

M. F. Falcetta, M. C. Fair, E. M. Tharnish, L. M. Williams, N. Hayes, and K. D. Jordan, "Ab Initio Calculation of Electron Impact Vibrational Excitation of CO via the ²Π Shape Resonance", J. Chem. Phys. 144, 104303:1–8 (2016). DOI: 10.1063/1.4943132

S. J. Kelly, J. Wang, D. C. Sorescu, K. A. Archer, K. D. Jordan, and P. Maksymovych, "Structural and Electronic Properties of Ultrathin Picene Films on the Ag(100) Surface", Surface Science 652, 67–75 (2016). DOI: 10.1016/j.susc.2016.02.007

T. T. Odbadrakh and K. D. Jordan, "Dispersion Dipoles for Coupled Drude Oscillators", J. Chem. Phys. 144, 034111:1–4 (2016). DOI: 10.1063/1.4940217

M. J. Deible and K. D. Jordan, "Exploration of Brueckner Orbital Trial Wave Functions in Diffusion Monte Carlo Calculations", Chem. Phys. Lett. 644, 117–120 (2016). DOI: 10.1016/j.cplett.2015.11.053

2015

V. K. Voora and K. D. Jordan, "Nonvalence Correlation-Bound Anion States of Polycyclic Aromatic Hydrocarbons", J. Phys. Chem. Lett. 6, 3994–3997 (2015). DOI: 10.1021/acs.jpclett.5b01858

A. F. DeBlase, C. T. Wolke, G. H. Weddle, K. A. Archer, K. D. Jordan, J. T. Kelly, G. S. Tschumper, N. I. Hammer, and M. A. Johnson, "Water Network-Mediated Electron-Induced Proton Transfer in Anionic [C₅H₅·(H₂O)_n] Clusters: Size-Dependent Formation of the Pyridinium Radical for n > 3", J. Chem. Phys. 143, 144305:1–8 (2015). DOI: 10.1063/1.4931928

M. Makaremi, K. D. Jordan, G. D. Guthrie, and E. M. Myshakin, "Multiphase Monte Carlo and Molecular Dynamics Simulations of Water and CO₂ Intercalation in Montmorillonite and Beidellite", J. Phys. Chem. C 119, 15112–15124 (2015). DOI: 10.1021/acs.jpcc.5b01754

M. J. Deible, M. Kessler, K. E. Gasperich, K. D. Jordan, "Quantum Monte Carlo Calculation of the Binding Energy of the Beryllium Dimer", J. Chem. Phys. 143, 084116:1–5 (2015). DOI: 10.1063/1.4929351

J. A. Fournier, C. T. Wolke, M. A. Johnson, T. T. Odbadrakh, K. D. Jordan, S. M. Kathmann, S. S. Xantheas, "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", J. Phys. Chem. A 119, 9425–9440 (2015). DOI: 10.1021/acs.jpca.5b04355

T. T. Odbadrakh, V. Voora, K. D. Jordan, "Application of Electronic Structure Methods to Coupled Drude Oscillators", Chem. Phys. Lett. 630, 76–79 (2015). DOI: 10.1016/j.cplett.2015.04.031

S. Civiš, M. Ferus, M. Zukalovà, A. Zukal, L. Kavan, K. D. Jordan, and D. C. Sorescu, "Oxygen Atom Exchange between CO₂ and TiO₂ Nanoclusters", J. Phys. Chem. C 119, 3605–3612 (2015). DOI: 10.1021/jp512059b

2014

D. C. Sorescu, E. F. C. Byrd, B. M. Rice, and K. D. Jordan, "Assessing the Performances of Dispersion-Corrected Density Functional Methods for Predicting the Crystallographic Properties of High Nitrogen Energetic Salts", J. Chem. Theory Comput. 10, 4982–4994 (2014). DOI: 10.1021/ct5005615

V. K. Voora and K. D. Jordan, "Nonvalence Correlation-Bound Anion States of Spherical Fullerenes", Nano Lett. 14, 4602–4606 (2014). DOI: 10.1021/nl5016574

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). DOI: 10.1021/jp500964j

M. J. Deible, T. T. Odbadrakh, and K. D. Jordan, "Theoretical Study of the Binding Energy of a Methane Molecule in a (H₂O)₂₀ Dodecahedral Cage", J. Phys. Chem. B 118, 8257–8263 (2014). DOI: 10.1021/jp501592h

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). DOI: 10.1021/jp500221w

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). DOI: 10.1021/jp5003287

K. D. Jordan, V. K. Voora, and J. Simons, "Negative Electron Affinities from Conventional Electronic Structure Methods", Theor. Chem. Acc. 133, 1445:1–15 (2014). DOI: 10.1007/s00214-014-1445-1

D. C. Sorescu, S. Civiš, and K. D. Jordan, "Mechanism of Oxygen Exchange Between CO₂ and TiO₂(101) Anatase", J. Phys. Chem. C 118, 1628–1639 (2014). DOI: 10.1021/jp410420e

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). DOI: 10.1016/j.cplett.2013.11.024

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). DOI: 10.1021/jp408386f

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). DOI: 10.1063/1.4810878

V. Voora. J. Ding, T. Sommerfeld, and K. D. Jordan, "A Self-Consistent Polarization Potential Model for Describing Excess Electrons Interacting with Water Clusters", J. Phys. Chem. B 117, 4365–4370 (2013). DOI: 10.1021/jp306940k

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). DOI: 10.1021/ct300983b

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). DOI: 10.1021/jz301727n

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). DOI: 10.1021/jz400195s

E. M. Myshakin, W. A. Al-Saidi, V. N. Romanov, R. T. Cygan, and K. D. Jordan, "Molecular Dynamics Simulations of Carbon Dioxide Intercalated in Hydrated Na-Montmorillonite", J. Phys. Chem. C. 117, 11028–11039 (2013). DOI: 10.1021/jp312589s

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). DOI: 10.1021/jp404541c

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). DOI: 10.1021/ja406002n

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). DOI: 10.1021/jp406412f

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. A 116, 903–912 (2012). (Invited Feature Article) DOI: 10.1021/jp209493v

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). DOI: 10.1063/1.3693271

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 Comput. 8, 893–900 (2012). DOI: 10.1021/ct200925x

W. A. Al-Saidi, V. K. Voora, and K. D. Jordan, "An Assessment of the vdW-TS Method for Extended Systems", J. Chem. Theory Comput. 8, 1503–1513 (2012). DOI: 10.1021/ct200618b

F. F. Wang, R. Kumar, and K. D. Jordan, "A Distributed Point Polarizable Force Field for Carbon Dioxide", Theor. Chem. Acc. 131, 1132:1–8 (2012). DOI: 10.1007/s00214-012-1132-z

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). DOI: 10.1039/c2cp00015f

D. C. Sorescu, J. Lee, W. Al-Saidi, and K. D. Jordan, "Coadsorption Properties of CO₂ and H₂O on TiO₂ Rutile(110): A Dispersion-Corrected DFT Study", J. Chem. Phys. 137, 074704:1–16 (2012). DOI: 10.1063/1.4739088

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). DOI: 10.1021/jp305801d

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). DOI: 10.1063/1.3561300

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). DOI: 10.1021/jp110374b

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). DOI: 10.1021/jp201277f

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 HCO ^–
₂, DCO ^–
₂, HCO ^–
₂ ·H
₂O Ions", J. Phys. Chem Lett. 2, 2437–2441 (2011). DOI: 10.1021/jz200937v

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). DOI: 10.1063/1.3638181

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). DOI: 10.1021/jz201339n

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). DOI: 10.1021/jp9063406

R. A. Relph, T. L. Guasco, B. M. Elliot, M. Z. Kamrath, A. B. McCoy, R. P. Steele, D. P. Schofield, K. D. Jordan, A. A. Viggiano, E. E. Ferguson, and M. A. Johnson, "How the Shape of an H-bonded Network Controls Proton-coupled Water Activation in HONO Formation ", Science 327, 308–312 (2010). DOI: 10.1126/science.1177118

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). DOI: 10.1063/1.3276460

F.-F. Wang, G. Jenness, W. A. Al-Saidi, and K. D. Jordan, "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). DOI: 10.1063/1.3373815

G. R. Jenness, O. Karalti, and K. D. Jordan, "Benchmark Calculations of Water-Acene Interaction Energies: Extrapolation tothe Water-Graphene Limit and Assessment of Various Dispersion-Corrected DFT Methods", Phys. Chem. Chem. Phys. 12, 6375–6381 (2010). DOI: 10.1039/c000988a

G. Douberly, R. Walters, J. Cui, K. D. Jordan, and M. Duncan, "Infrared Spectroscopy of Small Protonated Water Clusters, H⁺(H₂O)_n (n = 2−5): Isomers, Argon Tagging, and Deuteration ", J. Phys. Chem. A 114, 4570–4579 (2010). DOI: 10.1021/jp100778s

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 Lett. 10, 958–963 (2010). DOI: 10.1021/nl903888c

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). DOI: 10.1021/jp912289e

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 Comput. 6, 2388–2394 (2010). DOI: 10.1021/ct100263r

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", J. Phys. Chem. Lett. 1, 2396–2401 (2010). DOI: 10.1021/jz100730q

K. D. Jordan and M. A. Johnson, "Downsizing the Hydrated Electron's Lair", Science 329, 42–43 (2010). DOI: 10.1126/science.1191707

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). DOI: 10.1021/jp807208z

R. A. Relph, B. M. Elliott, G. H. Weddle, M. A. Johnson, J. Ding, and K. D. Jordan, "Vibrationally-induced Interconversion of H-bonded NO ^–
₂ ·H
₂O Isomers within NO ^–
₂ ·H
₂ O·Ar
_n Clusters using an IR–IR Pump–probe through the OH and NO Stretching Vibrations", J. Phys. Chem. A 113, 975–981 (2009). DOI: 10.1021/jp808283r

R. Kumar, R. A. Christie, and K. D. Jordan, "A Modified MSEVB Force Field for Protonated Water Clusters", J. Phys. Chem. B 113, 4111–4118 (2009). DOI: 10.1021/jp8066475

D. P. Schofield and K. D. Jordan, "Molecular Dynamics Simulations of Bromine Clathrate Hydrates", J. Phys. Chem. A 113, 7431–7438 (2009). DOI: 10.1021/jp900237j

M. Kaledin, A. L. Kaledin, J. M. Bowman, J. Ding, and K. D. Jordan, "Calculation of the Vibrational Spectra of H
₅ O ⁺
₂ and its Deuterium-substituted Isotopologues by Molecular Dynamics Simulations" J. Phys. Chem. A 113, 7671–7677 (2009). DOI: 10.1021/jp900737r

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. C 113, 10242–10248 (2009). DOI: 10.1021/jp9015307

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). DOI: 10.1021/jp9066108

T.-H. Choi and K. D. Jordan, "Potential Energy Landscape of the (H
₂ O) ^–
₆ Cluster", Chem. Phys. Lett. 475, 293–297 (2009). DOI: 10.1016/j.cplett.2009.05.059

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 (H
₂ O) ^–
₇ Cluster through Isomer-photoselected Vibrational Predissociation Spectroscopy and Ab Initio Calculations: Addressing Complexity beyond Types I-III", J. Chem. Phys. 128, 104314:1–11 (2008). DOI: 10.1063/1.2827475

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). DOI: 10.1016/j.cplett.2008.02.081

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). DOI: 10.1021/jp802942v

W. M. Lampart, D. P. Schofield, R. A. Christie, and K. D. Jordan, "Model Systems for Exploring Electron Correlation Effects in the Buckling of SiSi Dimers on the Si(100) Surface", Mol. Phys. 106, 1697–1702 (2008). DOI: 10.1080/00268970802317504

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). DOI: 10.1021/jp806077h

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", J. Phys. Chem. A 112, 11115–11123 (2008). DOI: 10.1021/jp806787p

T.-H. Choi, and K. D. Jordan, "Analytical Gradients for Geometry Optimizations of (H
₂ O) ^–
_n Clusters as Described by the PM1 Polarizable Model", Chem. Phys. Lett. 464, 139–143 (2008). DOI: 10.1016/j.cplett.2008.09.002

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). DOI: 10.1021/jp807467x

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). DOI: 10.1126/science.1165291

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). DOI: 10.1021/jp068505k

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). DOI: 10.1063/1.2754689

H. 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. Lett. 9, 1911–1914 (2007). DOI: 10.1021/ol070453+

D. Schofield and K. D. Jordan, "Theoretical Investigation of the Electronically Excited States of Chlorine Hydrate", J. Phys. Chem. A 111, 7690–7694 (2007). DOI: 10.1021/jp073068a

A. DeFusco, D. P. Schofield and K. D. Jordan, "Comparison of Models with Distributed Polarizable Sites for Describing Water Clusters", Mol. Phys. 105, 2681–2696 (2007). DOI: 10.1080/00268970701620669

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 O ^–
₂·Benzene O ^–
₄·Benzene Complexes", J. Chem. Phys. 127, 084319:1–6 (2007). DOI: 10.1063/1.2759929

V. A. Shubert, E. E. Baquero, J. R. Clarkson, W. H. James III, J. A. Turk, A. A. Hare, K. Worrel, M. A. Lipton, D. P. Schofield, K. D. Jordan, and T. S. Zwier, "Entropy-driven population distributions in a prototypical molecule with two flexible side chains: O-(2-acetamidoethyl)-N-acetyltyramine", J. Chem. Phys. 127, 234315:1–21 (2007). DOI: 10.1063/1.2803076

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). DOI: 10.1063/1.2161195

B. Li, J. Zhao, K. D. Jordan, J. Yang, and H. Petek, "Ultrafast Interfacial Proton-Coupled Electron Transfer", Science 311, 1436–1440 (2006). DOI: 10.1126/science.1122190

T. Sommerfeld and K. D. Jordan, "Electron Binding Motifs of (H
₂ O) ^–
_n Clusters", J. Am. Chem. Soc. 128, 5828–5833 (2006). DOI: 10.1021/ja0587446

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. B 110, 18872–18878 (2006). DOI: 10.1021/jp056416m

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). DOI: 10.1063/1.2190224

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). DOI: 10.1103/PhysRevB.73.195309

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). DOI: 10.1016/j.cplett.2006.06.120

T. Sommerfeld, S. D. Gardner, A. DeFusco, and K. D. Jordan, "Low-lying Isomers and Finite Temperature Behavior of (H
₂ O) ^–
₆", J. Chem. Phys. 125, 174301:1–7 (2006). DOI: 10.1063/1.2358984

A. S. Bayden, K. M. Brummond, and K. D. Jordan, "Computational Insight Concerning Catalytic Decision Points of the Transition Metal Catalyzed [2 + 2 + 1] Cyclocarbonylation Reaction of Allenes", Organometallics. 25, 5203–5206 (2006). DOI: 10.1021/om0607503

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). DOI:

H. Liu and K. D. Jordan, "On the Convergence of Parallel Tempering Monte Carlo Simulations on LJ₃₈", J. Phys. Chem. A 109, 5203–5207 (2005). DOI: 10.1021/jp050367w

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, "Spectral Signatures of Hydrated Proton Vibrations in Water Clusters", Science 308, 1765–1769 (2005). DOI:

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). DOI:

R. A. Christie, and K. D. Jordan, "Monte Carlo Simulations of the Finite Temperature Properties of (H₂O)₆", Theory and Applications of Computational Chemistry: The First 40 Years, A Volume of Technical and Historical Perspectives, editors: C. E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria, pp. 995–1009 (2005). DOI: 10.1016/B978-044451719-7/50078-0

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). DOI: 10.1021/cr030453x

K. Diri, E. M. Myshakin, and K. D. Jordan, "The Role of Vibrational Anharmonicity on the Binding Energies of Water Clusters", J. Phys. Chem. A 109, 4005–4009 (2005). DOI: 10.1021/jp050004w

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). DOI:

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, 204319:1–6 (2005). DOI:

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). DOI:

N. R. Walker, R. S. Walters, M.-K. Tsai, K. D. Jordan, and M. A. Duncan, "Infrared Photodissociation Spectroscopy of Mg⁺(H₂O)Ar_n Complexes: Isomers in Progressive Microsolvation", J. Phys. Chem. A 109, 7057–7067 (2005). DOI: 10.1021/jp051877t

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⁺RG_n (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). DOI:

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). DOI: 10.1021/jp053769c

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). DOI:

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). DOI: 10.1021/jp053768k

R. A. Christie and K. D. Jordan, "n-Body Decomposition Approach to the Calculation of Interaction Energies of Water Cluster", Intermolecular Forces, editor: D. Wales, 116 pp. 27–42 (2005). DOI:

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). DOI:

A. Bayden and K. D. Jordan, "Use of Extended Dimensions in Global Optimization", Chem. Phys. Lett. 385, 101–104 (2004). DOI:

M.-K. Tsai and K. D. Jordan, "Electron Attachment to (H₂O)₂Ar_n Clusters", J. Phys. Chem. A 108, 2912–2921 (2004). DOI: 10.1021/jp037081g

J. A. Steckel and K. D. Jordan, "Theoretical Methods for Modeling Chemical Processes on Semiconductor Surfaces", Computational Materials Chemistry, editors: L. A. Curtiss, and M. S. Gordon, 246–265 (2004).

D. R. Alfonso, K. Karapetian, D. C. 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). DOI: 10.1021/jp0309320

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). DOI:

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). DOI:

E. M. Myshakin, K. Diri, and K. D. Jordan, "Theoretical Investigation of the Neutral Precursor of (H
₂ O) ^–
₆", J. Phys. Chem. A 108, 6758–6762 (2004). DOI: 10.1021/jp048726v

K. D. Jordan, "A Fresh Look at Electron Dynamics", Science 306, 618–619 (2004). DOI:

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). DOI:

F. Wang and K. D. Jordan, "Theory of Dipole-Bound Anions", Annu. Rev. Phys. Chem. 54, 367-396 (2003). DOI: 10.1146/annurev.physchem.54.011002.103851

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). DOI:

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). DOI:

K. Karapetian and K. D. Jordan, "Properties of Water Clusters on a Graphite Sheet", Water in Confining Geometries, editors: J. P. Devlin and V. Buch, 139–150 (2003). DOI: 10.1007/978-3-662-05231-0_7

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", Theor. Chem. Acc. 109, 268-273 (2003). DOI: 10.1007/s00214-002-0420-4

A. Tharrington and K. D. Jordan, "A Parallel Tempering Monte Carlo Study of (H₂O)_n=6-9", J. Phys. Chem. 107, 7380-7389 (2003). DOI:

H. Liu and K. D. Jordan, "Finite Temperature Properties of (CO₂)_n Clusters", J. Phys. Chem. A 107, 5703-5709 (2003). DOI:

F. Wang and K. D. Jordan, "A Parallel Tempering Monte Carlo Investigation of (H
₂ O) ^–
₆", J. Chem. Phys. 119, 11645-11653 (2003). DOI:

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). DOI: 10.1021/jp0135048

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). DOI:

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", Comput. Phys. Commun. 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). DOI: 10.1063/1.1461811

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. A 106, 2572–2579 (2002). DOI: 10.1021/jp014421u

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, "Isolating the Charge-Transfer Component of the Anionic H Bond Via Spin Suppression of the Intracluster Proton Transfer Reaction in the NO^–·H₂O Entrance Channel Complex", J. Phys. Chem. A 106, 10010–10014 (2002). DOI: 10.1021/jp020891s

R. A. Christie and K. D. Jordan, "Finite Temperature Behavior of H⁺(H₂O)₆ and H⁺(H₂O)₈", J. Phys. Chem. B 106, 8376–8381 (2002).DOI: 10.1021/jp0209042

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). DOI: 10.1021/ja0265916

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. A 106, 7086-7089 (2002). DOI: 10.1021/jp0211178

2001

L. J. Munro, J. K. Johnson, and K. D. Jordan, "An Interatomic Potential for Mercury Dimer", J. Chem. Phys. 114, 5545–5551 (2001). DOI: 10.1063/1.1351877

J. A. Steckel, T. Phong, K. D. Jordan, and P. Natchigall, "The Concerted Use of Slab and Cluster Models in an Ab Initio Study of Hydrogen Desorption from the Si(100) Surface", J. Phys. Chem. B 105, 4031–4038 (2001). DOI: 10.1021/jp0035176

R. A. Christie and K. D. Jordan, "Theoretical Study of the H₃O⁺(H₂O)₄ Cluster", J. Phys. Chem. A 105, 7551–7558 (2001). DOI: 10.1021/jp011241b

F. Wang and K. D. Jordan, "A Drude Model Approach to Dispersion Interactions in Dipole-bound Anions", J. Chem. Phys. 114, 10717–10724 (2001). DOI: 10.1063/1.1376630

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). DOI: 10.1021/jp0122979

2000

J. M. Pedulla and K. D. Jordan, "Accurate Calculation of the Interaction Energies in Hydrogen-Bonded Complexes", Recent Theoretical and Experimental Advances in Hydrogen-Bonded Clusters, edtor: S. S. Xantheas, NATO ASI series, pp. 35-44 (2000).

K. D. Jordan, "Perspectives on 'Benzynes, Dehydroconjugated Molecules, and the Interaction of Orbitals Separated by a Number of Intervening σ Bonds' by R. Hoffmann, A. Imamura and W.J. Hehre", Theor. Chem. Acc., 103, 286-288 (2000). DOI: 10.1007/s002149900041

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).

M.F. Falcetta, Y. Choi, and K. D. Jordan, "Ab Initio Investigation of the Temporary Anion States of C₂F₆", J. Phys. Chem. A 104, 9605–9612 (2000). DOI:

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). DOI: 10.1021/jp001353n

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: Si_nH_2n+2, n=2-5", Chem. Phys. Lett. 300, 588-594 (1999).

W. B. Blanton, S. W. Gordon-Wylie, K. D. Jordan, J. T. Wood, U. Geiser, and T. J. Collins, "Synthesis and Crystallographic Characterization of an Octameric Water Complex, (H₂O)₈", J. Am. Chem. Soc. 121, 3551-3552 (1999). DOI: 10.1021/ja982100z

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", Encyclopedia of Computational Chemistry, editor: P.V.R. Schleyer, 2, 826–835 (1998). DOI: 10.1002/0470845015.cea006

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. A 102, 2231–2236 (1998). DOI: 10.1021/jp9730306

P. Borowski, K. D. Jordan, J. Nichols, and P. Nachtigall, "Investigation of a Hybrid MCSCF-DFT Procedure", Theor. Chem. Acc. 99, 135–140 (1998). DOI: 10.1007/s002140050315

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). DOI: 10.1039/a707322d

M. Gutowski, K. D. Jordan, and P. Skurski, "Electronic Structure of Dipole-bound Anions", J. Phys. Chem. A 102, 2624–2633 (1998). DOI: 10.1021/jp980123u

A. Sanov, W. C. Lineberger and K. D. Jordan, "Electronic Structure of (CS
₂ ) ^–
₂", J. Phys. Chem. A 102, 2509–2511 (1998). DOI: 10.1021/jp9809639

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). DOI: 10.1016/S0009-2614(98)00582-x

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 D_2d Water octamers in Benzene-(water)₈ and (Benzene)₂-(water)₈", J. Chem. Phys. 109, 6601–6614 (1998). DOI: 10.1063/1.477346

J. M. Pedulla and K. D. Jordan, "Melting Behavior of the (H₂O)₆ and (H₂O)₈ Clusters", Chem. Phys. 239, 593–601 (1998). DOI: 10.1016/s0301-0104(98)00363-2

A. Sanov, S. Nandi, K. D. Jordan and W. C. Lineberger, "Photochemistry of (OCS) ^–
_n Cluster Ions", J. Chem. Phys. 109, 1264–1270 (1998). DOI: 10.1063/1.476677

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). DOI:

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)₃and 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 S₄and D_2d 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). DOI: 10.1063/1.470885

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). DOI: 10.1021/ja9534664

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). DOI: 10.1021/ja00119a008

D. E. Love and K. D. Jordan, "Electron Impact Excitation of the Singlet and Triplet B_1u (π→π*) States of Ethylene near Threshold", Chem. Phys. Lett. 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. Lett. 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. Lett. 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 π₊, π_- and π*₊, π*_- 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. S. Zwier, "Low-Energy Structures and Vibrational Frequencies of the Water Hexamer: Comparison with Benzene-(H₂O)₆", J. Am. Chem. Soc. 116, 11568–11569 (1994). DOI: 10.1021/ja00104a047

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 π₊, π_- and π*₊, π*_- 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). DOI: 10.1021/j100122a005

J. J. Nash, D. V. Carlson, K. D. Jordan, A. E. Kasper, D. E. Love, and H. Morrison, "Photoactivation through (π* + π*) 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. Lett. 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). DOI: 10.1063/1.465442

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).

1992

J. J. Nash, P. Dowd, and K. D. Jordan, "Theoretical Study of the Low-lying Triplet and Singlet States of Diradicals: Prediction of Ground State Multiplicities in Rigid Analogues of Tetramethyleneethane", J. Am. Chem. Soc. 114, 10071-10072 (1992).

P. D. Burrow, A. E. Howard, A. R. Johnston, and K. D. Jordan, "Temporary Anion States of HCN, CH₃CN, CH₂(CN)₂, selected Cyanoethylenes, Benzonitrile, and TCNQ", J. Phys. Chem. 96, 7570-7578 (1992).

K. K. Sunil, P. M. Bolkovac, and K. D. Jordan "Cooperative Effects in Ligand Binding to Metal Atoms: the Bonding in M(CO)₂, M = Be, Al and Ga, and in Be₂(CO)₄ and Be(C₂H₄)(CO)_n, n = 0-2", in Metal Atom Reactions, Ed., A. Fontijn, Elsevier Science Publishers, North Holland, 215-226 (1992).

K. D. Jordan and M. N. Paddon-Row, "Analysis of the Interactions Responsible for Long-range Through-bond Modulated Electronic Coupling between Remote Chromophores Attached to Rigid Polynorbornyl Bridges", Chem. Rev., 92, 395-410 (1992).

P. Nachtigall, P. Dowd, and K. D. Jordan "Theoretical Study of the Low-lying Triplet and Singlet States of Diradicals. II. Cyclopentadienyltrimethylenemethane", J. Am. Chem. Soc. 114, 4747-4752 (1992).

K. D. Jordan and M. N. Paddon-Row, "Long-Range Interactions in a Series of Rigid Non-conjugated Dienes. I. Distance Dependence of the π₊, π_- and π₊*, π_-* Splittings Determined by Ab Initio Calculations", J. Phys. Chem. 96, 1188-1196 (1992).

P. Nachtigall and K. D. Jordan "Theoretical Study of the Low-lying Triplet and Singlet States of Diradicals. I. Tetramethyleethane", J. Am. Chem. Soc. 114, 4743-4747 (1992).

1991

C. J. Tsai and K. D. Jordan, "Monte Carlo Simulation of (H₂O)₈: Evidence for a Low-energy S₄ Structure and Characterization of the Solid-Liquid Transition", J. Chem. Phys. 95, 3850-3853 (1991).

P. Nachtigall, K. D. Jordan, and K. Janda, "Calculation of the Si-H Bond Energies for the Monohydride Phase of Si(100)", J. Chem. Phys. 95, 8652-8654 (1991).

M. F. Falcetta and K. D. Jordan, "Assignment of the π* Anion States of 1,4-Cyclohexadiene", J. Am. Chem. Soc. 113, 2903-2909 (1991).

M. F. Falcetta and K. D. Jordan, "Electron Energy Loss Study of Vibrational and Electronic Excitation Processes in Butadiene: The Role of Core-excited Anion States", J. Am. Chem. Soc. 113, 7457-7461 (1991).

M. F. Falcetta and K. D. Jordan, "Assignments of the Temporary Anion States of the Chloromethanes", J. Phys. Chem. 90, 5666-5669 (1990)

1990

J. R. Johnson, K. D. Jordan, D. F. Plusquellic, and D. W. Pratt, "High Resolution S₁ S₀ Fluorescence Excitation Spectra of the 1- and 2-Hydroxynaphthalenes. Distinguishing the cis and trans Rotamers" J. Chem. Phys. 93, 2258-2273 (1990).

J. S.-Y Chao, M. F. Falcetta, and K. D. Jordan, "Application of the Stabilization Method to the N₂^–(X² π_g) and Mg^–(1²P) Temporary Anion States", J. Chem. Phys. 93, 1125-1135 (1990).

K. K. Sunil, J. H. Yates, and K. D. Jordan, "Theoretical Study of the Isomerization of Cyanogen", J. Chem. Phys. Lett. 171, 185-190 (1990).

M. N. Paddon-Row, S. S. Wong, and K. D. Jordan, "A Cautionary Comment on the Use of Localized Molecular Orbitals for the Quantitative Analysis of Through-Space and Through-Bond Orbital Interactions", J. Chem. Soc., Perkin Trans., 2, 425-430 (1990).

M. N. Paddon-Row, S. S. Wong, and K. D. Jordan "An Ab Initio SCF MO Study of the Electronic Structure of 7-Germanonorbornadiene and 7-Stannanorbornadiene: Two Molecules Predicted to Have an Inverted Sequence of πLevels", J. Chem. Soc., Perkin Trans., 2, 417-423 (1990).

M. N. Paddon-Row, S. S. Wong, and K. D. Jordan, "Ab Initio SCF MO and Natural Bond Orbital (NBO) Studies of 7-Silanorbornadiene and 7,7-Dimethyl-7-sila-norbornadiene; Two Molecules Possessing an Inverted Sequence of Orbitals", J. Am. Chem. Soc. 112, 1710-1722 (1990).

M. F. Falcetta, K. D. Jordan, J. E. McMurry, and M. N. Paddon-Row, "Through-Bond and Through-Space Interactions in Cyclic Polyenes", J. Am. Chem. Soc. 112, 579-586 (1990).

1989

K. K. Sunil and K. D. Jordan, "Theoretical Study of the NaClNaCl^–↔ClNaNaCl^– Interconversion", Chem. Phys. Lett. 164, 509-513 (1989).

B. D. Maxwell, J. J. Nash, H. A. Morrison, M. F. Falcetta and K. D. Jordan, "Photochemical Activation of Distal Functional Groups in Polyfunctional Molecules. Activation of a Carbon-Chlorine Bond by the Trimethylsilyl Enol Ether Chromophore Via ( π* + s*) LUMO Mixing", J. Am. Chem. Soc. 111, 7914-7924 (1989).

Y. Choi and K. D. Jordan, "Electron Transmission Spectra of Carbonyl Fluoride: Dhem. Soc., Perkin Trans., 2, Chem. Phys. Lett. 156, 450-454 (1989)

1988

I. Ishii, R. McLaren, A. P. Hitchcock, K. D. Jordan, Y. Choi, and M. B. Robin, "The s* Molecular Orbitals of Perfluoroalkanes as Studied by Inner-Shell Electron Loss and Electron Transmission Spectroscopies", Canadian J. Chemistry, 66, 2105-2121 (1988).

A. M. Ahern, R. L. Garrell, and K. D. Jordan. "Theoretical Investigation of the Normal Mode Vibrational Frequencies and Intensities of Ethylene", J. Phys. Chem. 92, 6228-6232 (1988).

M. N. Paddon-Row and K. D. Jordan, "Ab Initio MO Study of 7-Silanorbornadiene and 7,7-dimethyl-7-silanorbornadiene; Examples of Norbornadienes in which the π Orbitals Interact Principally Through-bond Rather Than Through-space", J. Chem. Soc., Chem. Comm., 22, 1508-1510 (1988).

K. K. Sunil and K. D. Jordan, "Theoretical Study of the Dipole Moment, Polarizability and the Derivatives of these Properties of the CO Molecule", Chem. Phys. Lett. 145, 337-341 (1988).

Y. Choi, K. D. Jordan, Y. H. Paik, W. Chang, and P. Dowd, "Ab Initio Calculations of the Geometries and IR Spectra of Two Derivatives of Tetramethyleneethane", J. Am. Chem. Soc. 110, 7575-7576 (1988).

K. K. Sunil and K. D. Jordan, "Determination of the Relative Energies and Spectroscopic Constants of the Low-Lying States of Al₂, Al₂⁺, and Al₂^–", J. Phys. Chem. 92, 2774-2781 (1988).

K. K. Sunil and K. D. Jordan, "Theoretical Study of the Structure and Stability of the Low-Lying Electronic States of (NaCl)₂⁺", Chem. Phys. Lett. 143, 366-370 (1988).

M. N. Paddon-Row and K. D. Jordan, "Ab Initio MO Study of 7-Silanorbornadiene and 7,7-dimethyl-7-silanorbornadiene; Examples of Norbornadienes in which the π Orbitals Interact Principally Through-bond Rather Than Through-space", J. Chem. Soc., Chem. Comm., 1988, 1508-1510.

V. Balaji and K. D. Jordan, "Interactions of Be and Mg Atoms with Ethylene and Acetylene", J. Phys. Chem. 92, 3101-3105 (1988).

M. N. Paddon-Row and K. D. Jordan, "Through-Bond and Through-Space Interactions in Unsaturated Hydrocarbons: Implications for Chemical Reactivity and Long-Range Electron Transfer", Molecular Structure and Energetics: Bonding and Delocalization, editors: J. F. Liebman and A. Greenberg (1988).

1987

R. F. Sperlein, M. F. Golde, and K. D. Jordan, "Ab Initio Studies of Electronic Energy Transfer in the Quenching of CO*(a³ π) by H₂", Chem. Phys. Lett. 142, 359-365 (1987).

K. K. Sunil and K. D. Jordan, "Negative Ion Formation in Alkali Halide Clusters" J. Phys. Chem. 91, 1710-1711 (1987).

S. Fleischman and K. D. Jordan, "Structures and Stabilities of the (CO₂)₂^– Ions", J. Phys. Chem. 91, 1300-1302 (1987).

105. J.S.-Y. Chao and K. D. Jordan, "Use of the X a Method for the Characterization of Temporary Negative Ions", J. Phys. Chem. 91, 5578-5582 (1987).

J. Simons and K. D. Jordan, "Ab Initio Electronic Structure of Anions", Chem. Rev., 87, 535-556 (1987).

V. Balaji, K. K. Sunil, and K. D. Jordan, "Theoretical Investigation of the Structure and Stability of AlCO and Al(CO)₂ and their Cations", Chem. Phys. Lett. 136, 309-312 (1987)

K. D. Jordan and P. D. Burrow, "Temporary Anion States of Polyatomic Hydro- carbons", Chem. Rev., 87, 557-588 (1987)

M. V. Rama Krishna and K. D. Jordan, "Theoretical Study of the Energetics of the O₃(X¹A₁)→O₂(X³Σ_g^–) + O(³P) Dissociation Process", Chem. Phys. 115, 423-432 (1987).

100. V. Balaji, L. Ng, H. K. Patney, K. D. Jordan, and M. N. Paddon-Row, "A Study of Long-Range π*, π* Interactions in Rigid Molecules Using Electron Transmission Spectroscopy", J. Am. Chem. Soc. 109, 6957-6969 (1987).

M. V. Rama Krishna and K. D. Jordan, "An Extended Valence MCSCF Procedure and its Application to the Determination of the Dissociation Energies of C₂, N₂, O₂, and F₂", Chem. Phys. 115, 405-421 (1987).

P. D. Burrow, J. A. Michejda, and K. D. Jordan, "Electron Transmission Study of the Temporary Negative Ion States of Selected Benzenoid and Conjugated Aromatic Hydrocarbons", J. Chem. Phys. 86, 9-24 (1987).

1986

P. D. Burrow, A. Modelli, and K. D. Jordan, "Electron Transmission Spectroscopy of the Chlorobenzenes", Chem. Phys. Lett. 132, 441-447 (1986).

S. Sakai and K. D. Jordan, "Structures and Vibrational Frequencies of HBeOH, HBOH, HCOH, HMgOH, HAlOH, and HSiOH", Chem. Phys. Lett. 130, 103-110 (1986).

K. K. Sunil and K. D. Jordan, "On the Size of the 4s Orbital of the Cu Atom", Chem. Phys. Lett. 128, 363-367 (1986).

A. Khan and K. D. Jordan, "Theoretical Potential Energy Curves and Spectroscopic Properties of the X² Σ_u⁺ and A²Σ_g⁺ States of He₂⁺", Chem. Phys. Lett. 128, 368-371 (1986).

H. Morrison, T. V. Singh, L. de Cardenas, D. Severance, K. D. Jordan, and W. Schaefer, "(π* + σ*) Molecular Orbital Mixing in β-Chloroketones and β-Chloroolefins", J. Am. Chem. Soc. 108, 3862-3863 (1986).

1985

Balaji, K. D. Jordan, R. Gleiter, G. Jähne, and G. Müller, "Through-Bond Interactions in Non-Conjugated Dienes and Diones" J. Am. Chem. Soc. 107, 7321-7323 (1985).

P. D. Burrow, A. Modelli, M. Guerra, and K. D. Jordan, "Electron Transmission Spectroscopy of Dibenzenechromium: Characterization of the Unfilled Molecular Orbitals and Evidence for d ®d Transitions", Chem. Phys. Lett. 118, 328-333 (1985).

K. Raghavachari, K. K. Sunil, and K. D. Jordan, "Theoretical Study of the Bonding in Cu₂ and CuH", J. Chem. Phys. 83, 4633-4640 (1985).

V. Balaji and K. D. Jordan, "Electron Transmission Spectroscopy of Triptycene: An Investigation of the Intramolecular Orbital Interactions". Chem. Phys. Lett. 119, 294-297 (1985).

K. N. Houk, L. T. Scott, N. G. Rondan, D. C. Spellmeyer, G. Reinhardt, J. L. Hyun, G. J. DeCicco, R. Weiss, M. H. M. Chen, L. S. Bass, J. Clary, F. S. Jorgensen, T. A. Eaton, V. Sarkozi, C. M. Petit, L. Ng and K. D. Jordan, "Pericyclynes" "Exploded Cycloalkanes" with Unusual Orbital Interactions and Conformational Properties. MM2 and STO-3G Calculations, X-Ray Crystal Structures, Photoelectron Spectra and Electron Transmission Spectra", J. Am. Chem. Soc., 107, 6556-6562 (1985).

K. D. Jordan, "Theoretical Studies of the Reactions of Atoms with Small Molecules", in Gas Phase Chemiluminescence and Chemi-ionization, ed. A. Fontijn, Elsevier Science Publishers, p. 239 (1985).

K. K. Sunil and K. D. Jordan, "Theoretical Investigation of the Low-Lying Electronic States of Cu, Zn and Their Ions", J. Chem. Phys. 82, 873-880 (1985).

K. K. Sunil, K. D. Jordan, and K. Raghavachari, "On the Importance of f Functions and 3d Electron Correlation Effects in the Bonding in Cu₂",J. Phys. Chem. 89, 457-459 (1985).

1984

A. R. Gregory, K. K. Sunil, and K. D. Jordan, "Theoretical Study of the 1²A"(X² π) State of N₂O⁺: Implications for Isotopic Scrambling", Chem. Phys. Lett. 108, 439-442 (1984).

K. K. Sunil, K. D. Jordan, and R. Shepard, "Application of the MC SCF Study of the π→π* Excited Energies of Ethylene", Chem. Phys. 88, 55-64 (1984).

"K. D. Jordan and P. D. Burrow. "Temporary Negative Ion States of Hydrocarbons and their Derivatives", ACS Symposium Series, 263, 165-182 (1984).

K. K. Sunil, A. Orendt, K. D. Jordan and D. Defreese, "Theoretical Study of the Vertical Electron Affinity and Ionization Potentials of C₃", Chem. Phys. 89, 245-256 (1984).

K. K. Sunil and K. D. Jordan, "Theoretical Study of the X²Σ_u⁺ and A²Σ_g⁺ States of Li₂^– and Na₂^–", Chem. Phys. Lett. 104, 343-347 (1984).

N. L. Allinger, T. W. Collette, L. A. Carreira, H. D. Davis, V. Balaji and K. D. Jordan, "On the Conformation of 1,4-Cyclohexanedione", Spectroscopy, 2, 366-380 (1983).

K. D. Jordan, "Theoretical Investigation of Lithium and Sodium Complexes with CO₂", J. Phys. Chem. 88, 2459-2465 (1984).

1983

L. Ng, V. Balaji, and K. D. Jordan, "Measurement of the Vertical Electron Affinities of Cyanogen and 2,4-Hexadiyne", Chem. Phys. Lett. 101, 171-176 (1983).

S. Sakai and K. D. Jordan, "Comment on the B(²P) + H₂O→BO(X²Σ, A²Σ) + H₂(X¹Σ_g⁺) Reactions", J. Phys. Chem. 87, 2293-2295 (1983).

R. P. Blickensderfer, K. K. Sunil, and K. D. Jordan, "On the Attractive Nature of the Ar*(³P) + H₂ Interactions and the Ar(³P_0,2) + H₂ Ar(¹S) + H₂ Ar(¹S) + H + H Reaction", J. Phys. Chem. 87, 1488-1490 (1983).

K. N. Houk, N. G. Rondan, M. N. Paddon-Row, C. W. Jefford, P. T. Huy, P. D. Burrow, and K. D. Jordan, "Ionization Potentials, Electron Affinities, and Molecular Orbitals of 2-Substituted Norbornadienes. Theory of 1,2 and Homo-1,4 Carbene Cycloaddition Selectivities", J. Am. Chem. Soc. 105, 5563-4471 (1983).

K. K. Sunil, J. Lin, K. D. Jordan, H. R. Siddiqui, P. E. Siska, and R. Shepard, "Theoretical Study of the a³Σ_u⁺, A¹Σ_u⁺, c³Σ_g⁺, and C¹Σ_g⁺ Potential Energy Curves of He₂ and of He*(2¹S, 2³S) + He Differential Scattering" J. Chem. Phys. 78, 6190-6202 (1983).

1982

V. Balaji, K. D. Jordan, P. D. Burrow, M. N. Paddon-Row and H. K. Patney, "Experimental Observation of Large Interactions of π* Orbitals through Four Bonds", J. Am. Chem. Soc., 104, 6849-6851 (1982).

L. Ng, K. D. Jordan, A. Krebs, and W. Ruger, "Electron Transmission Study of the Splitting of the π* MO's of Angle-Strained Cyclic Acetylenes: Implications for the Electrophilicity of Alkynes", J. Am. Chem. Soc. 104, 7414-7416 (1982).

K. D. Jordan and J. Simons, "On the Lowest Sigma and Pi Anion States of Be₂ and Be₃", J. Chem. Phys. 77, 5250-5252 (1982).

R. P. Blickensderfer and K. D. Jordan, N. Adams and W. H. Breckenridge, " Complexes of Be(2s2p ³P, ¹P) and Mg(3s3p ³P, ¹P) with H₂: Implications for the Mg(¹P) + H₂ →MgH(X²Σ) + H(1²S) Reaction", J. Phys. Chem. 86, 1930-1932 (1982).

P. D. Burrow and K. D. Jordan, "Electron Transmission Spectroscopy of 1,3,5-Hexatriene: Isomeric Differences in π* Orbital Energies", J. Am. Chem. Soc., 104, 5247-5248 (1982).

S. Sakai and K. D. Jordan, "Ab Initio Study of the Structure and Vibrational Frequencies of the Grignard Reagent CH₃MgCl", J. Am. Chem. Soc. 104, 4019-4021 (1982).

P. D. Burrow, A. Modelli, N. S. Chiu, and K. D. Jordan, "Temporary Negative Ions in the Chloromethanes, CHCl₂F, and CCl₂F₂: Characterization of the σ* Orbitals", J. Chem. Phys. 77, 2699-2700 (1982).

M. Paddon-Row, N. G. Rondan, K. N. Houk and K. D. Jordan, "Geometries of the Anions of Ethylene, Fluoroethylene, 1,1-Difluoroethylene, and Tetrafluoroethylene", J. Am. Chem. Soc., 104, 1143-1145 (1982).

P. D. Burrow, A. J. Ashe, III, D. Bellville and K. D. Jordan, "Temporary Anion States of Phosphabenzene, Arsabenzene, and Stibabenzene. Trends in the π and π* Orbital Energies", J. Am. Chem. Soc. 104, 425-429 (1982).

K. D. Jordan and H. A. Kurtz, "Theory of Metal Atom-Water Interactions and Alkali Halide Dimers", 379-393, ACS Symposium Series, No. 179 "Metal Bonding and Interactions in High Temperature Systems", (1982).

1981

K. D. Jordan, "Recent Developments in Electron-Molecule Scattering", Int. J. of Quantum Chemistry, Symp. 15, 331-340 (1981).

P. D. Burrow, A. Modelli, N. S. Chiu, and K. D. Jordan, " Temporary S and π Anions of the Chloroethylenes and Chloro-fluoroethylenes", Chem. Phys. Letters, 82, 270-276 (1981).

R. A. Chiles, C. E. Dykstra, and K. D. Jordan, "Bonding in the Mg₄ Cluster: An Example of Chemical Bonding Originating from Electron Correlation Effects". J. Chem. Phys. 75, 1044-1046 (1981).

Y. Yoshioka, H. F. Schaefer III, and K. D. Jordan, "Theoretical Investigation of the Electron Affinity of CO₂", J. Chem. Phys. 75, 1040-1041 (1981).

H. A. Kurtz and K. D. Jordan, "Theoretical Study of Low-energy Electron and Positron Scattering on Be, Mg, and Ca", J. Phys. B, 14, 4361-4376 (1981).

H. A. Kurtz and K. D. Jordan, "Properties of the X¹Σ⁺ State of BF", Chem. Phys. Lett. 81, 104-109 (1981).

Y. Yoshioka and K. D. Jordan, "Stabilities and Structures of LiCO₂ and NaCO₂ Complexes", Chem. Phys. Lett. 84, 370-374 (1981).

H. A. Kurtz and K. D. Jordan, "Theoretical Study of Positron-Molecule Complexes", J. Chem. Phys. 75, 1876-1887 (1981).

Y. Yoshioka and K. D. Jordan, "Polarizabilities, Dipole Moments and Electron Affinities of LiF and BeO", Chem. Phys. 56, 303-320 (1981).

K. D. Jordan and P. D. Burrow, "Resonant Electron Scattering and Anion States in Polyatomic Molecules", ACS Symposium Series 162, 1-10 (1981).

1980

Y. Yoshioka and K. D. Jordan, "Many-body Perturbation Theoretical Studies of the Dipole Moments, Polarizabilities, and Electron Affinities of LiF and BeO", J. Chem. Phys. 73, 5899–5901 (1980). DOI:

K. D. Jordan and P. D. Burrow, "Temporary Negative Ions of Methyl-Substituted Ethylenes", J. Am. Chem. Soc. 102, 6882–6883 (1980). DOI:

K. D. Jordan, "Comment on Ab Initio Ground State Energy Surfaces for Anions of Polar Molecules", Chem. Phys. Lett. 69, 611–613 (1980). DOI:

Y. Yoshioka and K. D. Jordan, "Ab Initio Study of (NO
₂ ) ⁺
₂ and (CO
₂ ) ^–
₂", J. Am. Chem. Soc. 102, 2621–2626 (1980). DOI:

H. A. Kurtz and K. D. Jordan, "Comment on the Electronic Structure of HAlOH and H₂O·Al", J. Am. Chem. Soc. 102, 1177–1178 (1980). DOI: 10.1021/ja00523a052

R. N. Compton, Y. Yoshioka, and K. D. Jordan, "Comment on Semi-empirical Calculations of π Electron Affinities", Theoret. Chim. Acta. 54, 259–260 (1980). DOI: 10.1007/BF00578345

K. D. Jordan and J. Simons, "Comment on the Electronic Structure of Be₄ and Mg₄ and Their Anions", J. Chem. Phys. 72, 2889–2890 (1980). DOI:

H. A. Kurtz and K. D. Jordan, "Theoretical Studies of Positron Complexes with Atomic Anions", J. Chem. Phys. 72, 493–503 (1980). DOI:

K. D. Jordan and P. D. Burrow, "On the Relationship Between the Gas Phase, Condensed Phase, and Theoretical Spectra of Alternant Hydrocarbon Anions", Chem. Phys. 45, 171–182 (1980). DOI:

1979

N. S. Chiu, P. D. Burrow, and K. D. Jordan, "Temporary Anions of The Fluoroethylenes", Chem. Phys. Lett. 68, 121–126 (1979). DOI:

H. A. Kurtz and K. D. Jordan, "A Comparison of the Positron Energy Levels of [F^–; e⁺] and [CN^–; e⁺] with the Rydberg Levels of Na and NO", J. Phys. B 12, L473–L477 (1979). DOI:

K. D. Jordan and P. D. Burrow, "Comment on the Negative Ion States of Fluorobenzenes", J. Chem. Phys. 71, 5384–5385 (1979). DOI:

K. D. Jordan and J. F. Liebman, "Binding of an Electron to a Molecular Quadrupole: (BeO) ^–
₂", Chem. Phys. Lett. 62, 143–147 (1979). DOI:

A. R. Rossi and K. D. Jordan, "Comment on the Structure and Stability of (CO
₂ ) ^–
₂", J. Chem. Phys. 70, 4422–4424 (1979). DOI:

B. A. B. Seiders, W. L. Luken, R. P. Blickensderfer, and K. D. Jordan, "Theoretical Study of the Anions of BeF₂ and MgF₂", Chem. Phys. 39, 285–292 (1979). DOI:

K. D. Jordan, "Structure of Alkali Halides: Theoretical Methods", The Chemistry of Alkali Halides, editors: P. Davidovits and D. L. McFadden, Academic Press, pp. 479–534 (1979). DOI:

R. P. Blickensderfer and K. D. Jordan, "Theoretical Study of the Electronic Structure of LiOH^– and Li₂O^–", Chem. Phys. 41, 193–199 (1979). DOI:

K. D. Jordan, "Negative Ion States of Polar Molecules", Acc. Chem. Res. 12, 36–42 (1979). DOI:

1978

B. A. B. Seiders, W. L. Luken, and K. D. Jordan, "Binding of an Electron to a Molecular Dipole: BeF ^–
₂", Int. J. Quantum Chem. 14, 741–746 (1978). DOI: 10.1002/qua.560140606

H. A. Kurtz and K. D. Jordan, "Theoretical Study of [F^–; e⁺] and [CN^–; e⁺]", Int. J. Quantum Chem. 14, 747–754 (1978). DOI: 10.1002/qua.560140607

H. A. Kurtz and K. D. Jordan, "Ab Initio Calculation of the Positron Affinity of LiH", J. Phys. B 11, L479–L482 (1978). DOI: 10.1088/0022-3700/11/16/001

R. Shepard, K. D. Jordan, and J. Simons, "Electronic Structure of Small Metal Clusters. II. Anions of Li₂, LiNa, and Na₂", J. Chem. Phys. 69, 1788–1789 (1978). DOI: 10.1063/1.436718

K. D. Jordan and P. D. Burrow, "Studies of the Temporary Anion States of Unsaturated Hydrocarbons by Electron Transmission Spectroscopy", Acc. Chem. Res. 11, 341–348 (1978). DOI: 10.1021/ar50129a004

K. D. Jordan and R. Seeger, "Ab Initio Study of the Ground State Anions of LiF, NaF, BeO, and MgO", Chem. Phys. Lett. 54, 320–326 (1978). DOI: 10.1016/0009-2614(78)80110-9

K. D. Jordan and J. Wendoloski, "Studies of the Negative Ion States of Polar Molecules: LiH^–, NaH^–, and NaCl^–", Mol. Phys. 35, 223–240 (1978). DOI: 10.1080/00268977800100171

1977

K. D. Jordan and J. Simons, "Electronic Structure of Small Metal Clusters. I. Anions of Be₂, Be₃, and Be₄", J. Chem. Phys. 67, 4027–4037 (1977). DOI: 10.1063/1.435431

K. D. Jordan and J. Wendoloski, "On the Existence of Negative Ions of Nonionic Polar Molecules: Studies of HF^–, H₂O^–, HCN^–, (HF) ^–
₂, H₃NO^– and CH₃CN^–*", Chem. Phys. 21, 145–154 (1977). DOI: 10.1016/0301-0104(77)80009-8

K. D. Jordan, "Correlation Between Molecular Electron Affinities and Dipole Moments. II", J. Chem. Phys. 66, 3305–3306 (1977). DOI: 10.1063/1.434309

D. A. Dixon, J. L. Gole, and K. D. Jordan, "Ab Initio Study of the Electronic Structure of Li ^–
₂", J. Chem. Phys. 66, 567–572 (1977). DOI: 10.1063/1.433978

1976

P. D. Burrow, J. A. Michejda, and K. D. Jordan, "Experimental Studies of the Negative Ion States of Styrene. A Test of the Pairing Theorem", J. Am. Chem. Soc. 98, 6392–6393 (1976). DOI: 10.1021/ja00436a059

K. D. Jordan, J. A. Michejda, and P. D. Burrow, "A Study of the Negative Ion States of Selected Cyclodienes by Electron Transmission Spectroscopy", Chem. Phys. Lett. 42, 227–231 (1976). DOI: 10.1016/0009-2614(76)80352-1

K. D. Jordan and J. Simons, "Theoretical Studies of Molecular Ions: Be ^–
₂", J. Chem. Phys. 65, 1601–1602 (1976). DOI: 10.1063/1.433223

K. D. Jordan, "Correlation Between Molecular Electron Affinities and Dipole Moments", J. Chem. Phys. 65, 1214–1215 (1976). DOI: 10.1063/1.433145

K. D. Jordan, J. A. Michejda, and P. D. Burrow, "Electron Transmission Studies of the Negative Ion States of Substituted Benzenes in the Gas Phase", J. Am. Chem. Soc. 98, 7189–7191 (1976). DOI: 10.1021/ja00439a014

K. D. Jordan, "On the Structure of the LiH Dimer and Its Negative Ion", Chem. Phys. Lett. 40, 441–446 (1976). DOI: 10.1016/0009-2614(76)85115-9

K. D. Jordan, K. M. Griffing, J. Kenney, E. L. Andersen, and J. Simons, "Theoretical Study of Stable Negative Ions of Polar Molecules: NaH⁻, LiH⁻, LiF⁻, and BeO⁻", J. Chem. Phys. 64, 4730–4740 (1976). DOI: 10.1063/1.432059

K. D. Jordan, J. A. Michejda, and P. D. Burrow, "The Relative Stability of Alkyl-Substituted Benzene Anions in the Gas Phase", J. Am. Chem. Soc. 98, 1295–1296 (1976). DOI: 10.1021/ja00421a058

K. D. Jordan and W. Luken, "Theoretical Study of the Binding of an Electron to a Molecular Dipole: LiCl⁻", J. Chem. Phys. 64, 2760–2766 (1976). DOI: 10.1063/1.432599

T. T. Chen, J. Simons, and K. D. Jordan, "Equation-of-Motion Theory of Electron Affinities and Ionization Potentials", Chem. Phys. 14, 145–158 (1976). DOI: 10.1016/0301-0104(76)80033-X

1975

P. D. Burrow and K. D. Jordan, "On the Electron Affinities of Ethylene and 1,3-Butadiene", Chem. Phys. Lett. 36, 594-598 (1975). DOI: 0009-2614(75)85346-2

K. D. Jordan, "Applications of Analytic Continuation in the Construction of Potential Energy Curves", Inter. J. Quant. Chem. Symp. 9, 325–336 (1975). DOI: 10.1002/qua.560090841

K. M. Griffing, J. Kenney, J. Simons, and K. D. Jordan, "Theoretical Predictions of Stable Negative Ions: HF⁻, LiH⁻, NaH⁻", J. Chem. Phys. 63, 4073−4075 (1975). DOI: 10.1063/1.431850

K. D. Jordan, "Inclusion of Doubly Excited Configurations in Electron Propagators", Chem. Phys. Lett. 36, 264−270 (1975). DOI: 10.1016/0009-2614(75)87030-8

A. Gelb, K. D. Jordan, and R. Silbey, "The Electronic Structure of Small Clusters of Sodium", Chem. Phys. 9, 175−182 (1975). DOI: 10.1016/0301-0104(75)80127-3

K. D. Jordan, "Construction of Potential Energy Curves in Avoided Crossing Situations", Chem. Phys. 9, 199−204 (1975). DOI: 10.1016/0301-0104(75)80130-3

K. D. Jordan, "Padé Approximants: An Alternative Analytic Representation of the Potential Curves of Diatomic Molecules", J. Mol. Spectry. 56, 329−331 (1975). DOI: 10.1016/0022-2852(75)90243-X

K. D. Jordan, "Continued Fraction Representations of the Dipole Moment Function and the Electronic Transition Moment Function of Diatomic Molecules", Chem. Phys. Lett. 33, 340−343 (1975). DOI: 10.1016/0009-2614(75)80171-0

1974

J. Dancz and K. D. Jordan, "Multiple Projections of Unrestricted Hartree-Fock Solutions in Acetylene", J. Chem. Phys. 61, 2977−2978 (1974). DOI: 10.1063/1.1682442

K. D. Jordan, J. L. Kinsey and R. Silbey, "Use of Padé Approximants in the Construction of Diabatic Potential Energy Curves for Ionic Molecules", J. Chem. Phys. 61, 911−917 (1974). DOI: 10.1063/1.1682034

1973

K. D. Jordan and R. Silbey, "Comments on the Use of Unrestricted Hartree−Fock Theory in Orbital Energy Crossing", Chem. Phys. Lett. 18, 27−30 (1973). DOI: 10.1016/0009-2614(73)80330-6

K. D. Jordan, "Use of Unrestricted Hartree−Fock Wavefunctions in RPA Calculations", Inter. J. Quant. Chem. Symp. 7, 491−505 (1973). DOI: 10.1002/qua.560070756

Kenneth Jordan

Theoretical Chemistry

Publications