Spectroscopic snapshots of the proton-transfer mechanism in water von Wolke, Conrad T., Fournier, Joseph A., Dzugan, Laura C., Fagiani, Matias R., Odbadrakh, Tuguldur T., Knorke, Harald, Jordan, Kenneth D., McCoy, Anne B., Asmis, Knut R., Johnson, Mark A.

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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 Clus... von Fournier, Joseph A, Wolke, Conrad T, Johnson, Mark A, Odbadrakh, Tuguldur T, Jordan, Kenneth D, Kathmann, Shawn M, Xantheas, Sotiris S

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CO2 adsorption on TiO2(101) anatase: a dispersion-corrected density functional theory study von Sorescu, Dan C, Al-Saidi, Wissam A, Jordan, Kenneth D

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Molecular-level origin of the carboxylate head group response to divalent metal ion complexation at the air–water interface von Denton, Joanna K., Kelleher, Patrick J., Johnson, Mark A., Baer, Marcel D., Kathmann, Shawn M., Mundy, Christopher J., Rudd, Bethany A. Wellen, Allen, Heather C., Choi, Tae Hoon, Jordan, Kenneth D.

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H4: A model system for assessing the performance of diffusion Monte Carlo calculations using a single Slater determinant trial function von Gasperich, Kevin, Deible, Michael, Jordan, Kenneth D.

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Molecular Dynamics Simulations of Carbon Dioxide Intercalation in Hydrated Na-Montmorillonite von Myshakin, Evgeniy M., Saidi, Wissam A., Romanov, Vyacheslav N., Cygan, Randall T., Jordan, Kenneth D.

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Isotope Effects in the Zundel–Eigen Isomerization of H+(H2O)6 von Finney, Jacob M., Choi, Tae Hoon, Huchmala, Rachel M., Heindel, Joseph P., Xantheas, Sotiris S., Jordan, Kenneth D., McCoy, Anne B.

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Benchmark calculations of water-acene interaction energies: Extrapolation to the water-graphene limit and assessment of dispersion-corrected DFT methods von Jenness, Glen R, Karalti, Ozan, Jordan, Kenneth D

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Theoretical Study of the Binding Energy of a Methane Molecule in a (H2O)20 Dodecahedral Cage von Deible, Michael J, Tuguldur, Odbadrakh, Jordan, Kenneth D

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CO2 adsorption on TiO2(110) rutile: insight from dispersion-corrected density functional theory calculations and scanning tunneling microscopy experiments von Sorescu, Dan C, Lee, Junseok, Al-Saidi, Wissam A, Jordan, Kenneth D

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Density Functional Theory Study of Pyrophyllite and M-Montmorillonites (M = Li, Na, K, Mg, and Ca): Role of Dispersion Interactions von Voora, Vamsee K, Al-Saidi, W. A, Jordan, Kenneth D

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A second generation distributed point polarizable water model von Kumar, Revati, Wang, Fang-Fang, Jenness, Glen R., Jordan, Kenneth D.

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Molecular Dynamics Simulations of Methane Hydrate Decomposition von Myshakin, Evgeniy M, Jiang, Hao, Warzinski, Robert P, Jordan, Kenneth D

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DF-DFT-SAPT Investigation of the Interaction of a Water Molecule to Coronene and Dodecabenzocoronene: Implications for the Water−Graphite Interaction von Jenness, Glen R, Jordan, Kenneth D

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Coadsorption properties of CO2 and H2O on TiO2 rutile (110): a dispersion-corrected DFT study von Sorescu, Dan C, Lee, Junseok, Al-Saidi, Wissam A, Jordan, Kenneth D

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Theory of dipole-bound anions von Jordan, Kenneth D, Wang, Feng

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Ground state property calculations of LiHn complexes using IBM Qiskit’s quantum simulator von Avramidis, Benjamin, Paudel, Hari P., Alfonso, Dominic, Duan, Yuhua, Jordan, Kenneth D.

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Spectral Signatures of Hydrated Proton Vibrations in Water Clusters von Headrick, Jeffrey M, Diken, Eric G, Walters, Richard S, Hammer, Nathan I, Christie, Richard A, Cui, Jun, Myshakin, Evgeniy M, Duncan, Michael A, Johnson, Mark A, Jordan, Kenneth D

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Assessment of Various Electronic Structure Methods for Characterizing Temporary Anion States: Application to the Ground State Anions of N2, C2H2, C2H4, and C6H6 von Falcetta, Michael F, DiFalco, Laura A, Ackerman, Daniel S, Barlow, John C, Jordan, Kenneth D

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Mechanism of Oxygen Exchange between CO2 and TiO2(101) Anatase von Sorescu, Dan C, Civiš, Svatopluk, Jordan, Kenneth D

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