Publications by authors named "Kenneth D Jordan"

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A Comparison of Electronic Structure Methods for Predicting the Hydrogenation Energies of Candidate Molecules for Hydrogen Storage.
Amanda Dumi, Shiv Upadhyay, Hassan Harb, Rajeev S Assary, Dan C Sorescu, Kenneth D Jordan

J Phys Chem A· November 2025

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Accurate noncovalent interactions in atomistic systems via quantum Drude oscillators.
Almaz Khabibrakhmanov, Dmitry V Fedorov, Alberto Ambrosetti, Jason Crain, Katharine L C Hunt, Kenneth D Jordan

J Chem Phys· October 2025

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Capturing Correlation Effects in Positron Binding to Atoms and Molecules.
Shiv Upadhyay, Anouar Benali, Kenneth D Jordan

J Chem Theory Comput· November 2024

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Effect of N Atom Substitution on Electronic Resonances: A 2D Photoelectron Spectroscopic and Computational Study of Anthracene, Acridine, and Phenazine Anions.
Stephen Slimak, Aude Lietard, Kenneth D Jordan, Jan R R Verlet

J Phys Chem A· July 2024

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Demonstrating the Connection between the Nonvalence Correlation-Bound Anions of Polyaromatic Hydrocarbons and the Image Potential States of Graphene Using a One-Electron Model Hamiltonian.
Devin M Mulvey, Kenneth D Jordan

J Phys Chem Lett· June 2024

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Use of bound state methods to calculate partial and total widths of shape resonances.
Michael F Falcetta, Mark C Fair, Stephen R Slimak, Kenneth D Jordan, Thomas Sommerfeld

Phys Chem Chem Phys· November 2023

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Application of a Fluctuating Charge Polarization Model to Large Polyaromatic Hydrocarbons and Graphene Nanoflakes.
Devin M Mulvey, Kenneth D Jordan

J Phys Chem Lett· September 2023

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Isotope Effects in the Zundel-Eigen Isomerization of H(HO).
Jacob M Finney, Tae Hoon Choi, Rachel M Huchmala, Joseph P Heindel, Sotiris S Xantheas, Kenneth D Jordan

J Phys Chem Lett· May 2023

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Crystallographic Mapping and Tuning of Water Adsorption in Metal-Organic Frameworks Featuring Distinct Open Metal Sites.
Yi Han, Prasenjit Das, Yiwen He, Dan C Sorescu, Kenneth D Jordan

J Am Chem Soc· October 2022

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On the formation of CHN ions in sprayed water microdroplets.
Jakub Brzeski, Kenneth D Jordan

Proc Natl Acad Sci U S A· September 2022

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Non-Valence Anions of Pyridine and the Diazines.
Jakub Brzeski, Kenneth D Jordan

J Phys Chem A· August 2022

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Water Network Shape-Dependence of Local Interactions with the Microhydrated -NO and -CO Anionic Head Groups by Cold Ion Vibrational Spectroscopy.
Sayoni Mitra, Joanna K Denton, Patrick J Kelleher, Mark A Johnson, Timothy L Guasco, Kenneth D Jordan

J Phys Chem A· April 2022

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The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations.
Amanda Dumi, Shiv Upadhyay, Leonardo Bernasconi, Hyeondeok Shin, Anouar Benali, Kenneth D Jordan

J Chem Phys· April 2022

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Real-Time Modulation of Hydrogen Evolution Activity of Graphene Electrodes Using Mechanical Strain.
Min A Kim, Dan C Sorescu, Shigeru Amemiya, Kenneth D Jordan, Haitao Liu

ACS Appl Mater Interfaces· March 2022

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Vibrational Signatures of HNO Acidity When Complexed with Microhydrated Alkali Metal Ions, M·(HNO)(HO) (M = Li, K, Na, Rb, Cs), at 20 K.
Sayoni Mitra, Thien Khuu, Tae Hoon Choi, Rachel M Huchmala, Kenneth D Jordan

J Phys Chem A· March 2022

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Temporary Anion Resonances of Pyrene: A 2D Photoelectron Imaging and Computational Study.
Aude Lietard, Jan R R Verlet, Stephen Slimak, Kenneth D Jordan

J Phys Chem A· August 2021

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Two-Dimensional Adiabatic Model for Calculating Progressions Resulting from Stretch-Rock Coupling in Vibrational Spectra of Anion-Water Complexes.
Elva V Henderson, Kenneth D Jordan

J Phys Chem Lett· July 2021

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Role of Overlap between the Discrete State and Pseudocontinuum States in Stabilization Calculations of Metastable States.
Stephen R Slimak, Kenneth D Jordan, Michael F Falcetta

J Phys Chem A· May 2021

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Frontiers of stochastic electronic structure calculations.
Miguel A Morales-Silva, Kenneth D Jordan, Luke Shulenburger, Lucas K Wagner

J Chem Phys· May 2021

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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.
Benjamin J Carlson, Michael F Falcetta, Stephen R Slimak, Kenneth D Jordan

J Phys Chem Lett· February 2021

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The role of high-order electron correlation effects in a model system for non-valence correlation-bound anions.
Shiv Upadhyay, Amanda Dumi, James Shee, Kenneth D Jordan

J Chem Phys· December 2020

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Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids-A case study in diamond.
Anouar Benali, Kevin Gasperich, Kenneth D Jordan, Thomas Applencourt, Ye Luo

J Chem Phys· November 2020

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Mapping the temperature-dependent and network site-specific onset of spectral diffusion at the surface of a water cluster cage.
Nan Yang, Sean C Edington, Tae Hoon Choi, Elva V Henderson, Joseph P Heindel, Kenneth D Jordan

Proc Natl Acad Sci U S A· October 2020

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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.
Arailym Kairalapova, Kenneth D Jordan

J Phys Chem A· June 2020

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QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo.
P R C Kent, Abdulgani Annaberdiyev, Anouar Benali, M Chandler Bennett, Edgar Josué Landinez Borda, Kenneth D Jordan

J Chem Phys· May 2020

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