James J Shepherd

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2019-2024
Publications (10 Years): 15

Top Topics

Density Functional Theory

Electron Transfer

Health Risk Assessment

Metal Organic Framework

Top Venues

Journal of chemical theory and computation

Faraday discussions

Nature computational science

Chemical communications (Cambridge, England)

This page only lists publications with an associated author ORCID identifier.

Publications

Kyle D Spielvogel, Emily J Campbell, Sabyasachi Roy Chowdhury, Florian Benner, Selvan Demir, Gillian P Hatzis, Hayley R Petras, Dunya Sembukuttiarachchige, James J Shepherd, Christine M Thomas, Bess Vlaisavljevich, Scott R Daly
Modulation of Fe-Fe distance and spin in diiron complexes using tetradentate ligands with different flanking donors. Chemical communications (Cambridge, England) 60 (64) (2024)
Johanna P Carbone, Andreas Irmler, Alejandro Gallo, Tobias Schäfer, William Z Van Benschoten, James J Shepherd, Andreas Grüneis
CO adsorption on Pt(111) studied by periodic coupled cluster theory. Faraday discussions (2024)
Kyle D Spielvogel, Emily J Campbell, Sabyasachi Roy Chowdhury, Florian Benner, Selvan Demir, Gillian P Hatzis, Hayley R Petras, Dunya Sembukuttiarachchige, James J Shepherd, Christine M Thomas, Bess Vlaisavljevich, Scott R Daly
Modulation of Fe-Fe distance and spin in diiron complexes using tetradentate ligands with different flanking donors. Chemical communications (Cambridge, England) (2024)
Johanna P Carbone, Andreas Irmler, Alejandro Gallo, Tobias Schäfer, William Z Van Benschoten, James J Shepherd, Andreas Grüneis
CO adsorption on Pt(111) studied by periodic coupled cluster theory. Faraday discussions (2024)
Johanna P Carbone, Andreas Irmler, Alejandro Gallo, Tobias Schäfer, William Z Van Benschoten, James J Shepherd, Andreas Grüneis
CO adsorption on Pt(111) studied by periodic coupled cluster theory. Faraday discussions (2024)
William Z Van Benschoten, Hayley R Petras, James J Shepherd
Electronic Free Energy Surface of the Nitrogen Dimer Using First-Principles Finite Temperature Electronic Structure Methods. The journal of physical chemistry. A (2023)
William Z Van Benschoten, Laura Weiler, Gabriel J Smith, Songhang Man, Taylor DeMello, James J Shepherd
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 158 (21) (2023)
Tina N Mihm, Laura Weiler, James J Shepherd
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)
Tina N Mihm, Tobias Schäfer, Sai Kumar Ramadugu, Laura Weiler, Andreas Grüneis, James J Shepherd
A shortcut to the thermodynamic limit for quantum many-body calculations of metals. Nature computational science 1 (12) (2021)
Tina N Mihm, Bingdi Yang, James J Shepherd
Power Laws Used to Extrapolate the Coupled Cluster Correlation Energy to the Thermodynamic Limit. Journal of chemical theory and computation 17 (5) (2021)
Hayley R Petras, William Z Van Benschoten, Sai Kumar Ramadugu, James J Shepherd
The Sign Problem in Density Matrix Quantum Monte Carlo. Journal of chemical theory and computation 17 (10) (2021)
Tina N Mihm, Tobias Schäfer, Sai Kumar Ramadugu, Laura Weiler, Andreas Grüneis, James J Shepherd
A shortcut to the thermodynamic limit for quantum many-body calculations of metals. Nature computational science 1 (12) (2021)
Hayley R Petras, Sai Kumar Ramadugu, Fionn D Malone, James J Shepherd
Using Density Matrix Quantum Monte Carlo for Calculating Exact-on-Average Energies for ab Initio Hamiltonians in a Finite Basis Set. Journal of chemical theory and computation 16 (2) (2020)
Kyle D Spielvogel, Ezra J Coughlin, Hayley Petras, Javier A Luna, Austin Benson, Courtney M Donahue, Amani Kibasa, Kyounghoon Lee, Ryan Salacinski, Suzanne C Bart, Scott K Shaw, James J Shepherd, Scott R Daly
The Influence of Redox-Innocent Donor Groups in Tetradentate Ligands Derived from o-Phenylenediamine: Electronic Structure Investigations with Nickel. Inorganic chemistry 58 (19) (2019)
Hayley R Petras, Daniel S Graham, Sai Kumar Ramadugu, Jason D Goodpaster, James J Shepherd
Fully Quantum Embedding with Density Functional Theory for Full Configuration Interaction Quantum Monte Carlo. Journal of chemical theory and computation 15 (10) (2019)