James J. Shepherd

University of Iowa — United States

Physics and Astronomy · Physical Sciences

19h-index1.5kcitations94works2.42yr avg
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Research Topics

Advanced Chemical Physics Studies(39), Machine Learning in Materials Science(13), Quantum, superfluid, helium dynamics(13), Spectroscopy and Quantum Chemical Studies(10), Physics of Superconductivity and Magnetism(9)

Publications94 total

Van-der-Waals exchange-correlation functionals and their high pressure and warm dense matter applications
arXiv (Cornell University)·2025Open Access
Towards exact finite temperature electronic structure in solids and molecules (Final Technical Report)
2025Open Access
From materials to meaning
2025
Wavelength-Selective Reactivity of Iron(III) Halide Salts in Photocatalytic C–H Functionalization
The Journal of Organic Chemistry·2025· 5 citedOpen Access
Removing Basis Set Incompleteness Error in Finite-Temperature Electronic Structure Calculations: Two-Electron Systems
The Journal of Physical Chemistry A·2024Open Access
The indenyl effect on d0 organotransition metal complex LMCT luminescence: Synthesis, structural characterization, cyclic voltammetry, spectroscopic studies, and TD-DFT computations on (η5-permethylindenyl)tetrachlorotantalum(V), and comparison to (η5-pentamethylcyclopentadienyl)tetrachlorotantalum(V)
Polyhedron·2024
Sampling the reciprocal Coulomb potential in finite anisotropic cells
The Journal of Chemical Physics·2024· 6 citedOpen Access
Modulation of Fe–Fe distance and spin in diiron complexes using tetradentate ligands with different flanking donors
Chemical Communications·2024· 1 citedOpen Access
CO adsorption on Pt(111) studied by periodic coupled cluster theory
Faraday Discussions·2024· 10 citedOpen Access
Sampling the reciprocal Coulomb potential in finite and anisotropic cells
arXiv (Cornell University)·2023Open Access
Electronic Free Energy Surface of the Nitrogen Dimer Using First-Principles Finite Temperature Electronic Structure Methods
The Journal of Physical Chemistry A·2023· 1 citedOpen Access
Electronic specific heat capacities and entropies from density matrix quantum Monte Carlo using Gaussian process regression to find gradients of noisy data
The Journal of Chemical Physics·2023· 1 citedOpen Access
Electronic specific heat capacities and entropies from density matrix quantum Monte Carlo using Gaussian process regression to find gradients of noisy data
arXiv (Cornell University)·2023Open Access
Polymerization of Primary Amines with Sulfur Monochloride to Yield Red Polymers with a Conjugated SN Backbone
Macromolecules·2023· 2 cited
How the Exchange Energy Can Affect the Power Laws Used to Extrapolate the Coupled Cluster Correlation Energy to the Thermodynamic Limit
Journal of Chemical Theory and Computation·2023· 10 citedOpen Access
How the exchange energy can affect the power laws used to extrapolate the coupled cluster correlation energy to the thermodynamic limit
arXiv (Cornell University)·2023Open Access
Piecewise interaction picture density matrix quantum Monte Carlo
The Journal of Chemical Physics·2022· 2 citedOpen Access
Machine learning for a finite size correction in periodic coupled cluster theory calculations
The Journal of Chemical Physics·2022· 10 citedOpen Access
Machine learning for a finite size correction in periodic coupled cluster theory calculations
arXiv (Cornell University)·2022Open Access
A shortcut to the thermodynamic limit for quantum many-body calculations of metals
Nature Computational Science·2021· 32 citedOpen Access
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Frequent Co-authors

Andreas Grüneis(9), Hayley Petras(9), Troy Van Voorhis(8), Fionn D. Malone(8), Sai Kumar Ramadugu(7), William Z. Van Benschoten(7), George H. Booth(5), Ali Alavi(5), Nick S. Blunt(5), James S. Spencer(5), W. M. C. Foulkes(5), Tina N. Mihm(5), Lea Nienhaus(4), Nadav Geva(4), Gustavo E. Scuseria(4), Tobias Schäfer(4), Laura Weiler(4), Moungi G. Bawendi(3), Thomas M. Henderson(3), W. A. Vigor(3)