| The Influence of Redox-Innocent Donor Groups in Tetradentate Ligands Derived from o-Phenylenediamine: Electronic Structure Investigations with Nickel KD Spielvogel, EJ Coughlin, H Petras, JA Luna, A Benson, CM Donahue, ... Inorganic chemistry 58 (19), 12756-12774, 2019 | 21 | 2019 |
| Fully quantum embedding with density functional theory for full configuration interaction quantum Monte Carlo HR Petras, DS Graham, SK Ramadugu, JD Goodpaster, JJ Shepherd Journal of chemical theory and computation 15 (10), 5332-5342, 2019 | 18 | 2019 |
| Using Density Matrix Quantum Monte Carlo for Calculating Exact-on-Average Energies for ab Initio Hamiltonians in a Finite Basis Set HR Petras, SK Ramadugu, FD Malone, JJ Shepherd Journal of chemical theory and computation 16 (2), 1029-1038, 2020 | 14 | 2020 |
| Iron-Catalyzed Halogen Exchange of Trifluoromethyl Arenes A Dorian, E Landgreen, H Petras, J Shepherd, F Williams | 9 | 2021 |
| The sign problem in density matrix quantum Monte Carlo HR Petras, WZ Van Benschoten, SK Ramadugu, JJ Shepherd arXiv preprint arXiv:2102.00080, 2021 | 6 | 2021 |
| Electronic structure of dimers at finite temperature with density matrix quantum Monte Carlo H Petras, W Van Benschoten, J Shepherd Bulletin of the American Physical Society, 2021 | | 2021 |
| Can we study warm dense matter using density matrix quantum Monte Carlo? A study of the sign problem and molecular hydrogen chains. H Petras, W Van Benschoten, S Ramadugu, J Shepherd Bulletin of the American Physical Society, 2021 | | 2021 |
| Dataset for" Using Density Matrix Quantum Monte Carlo for Calculating Exact-on-Average Finite-Temperature Energies for ab Initio Hamiltonians in a Finite Basis Set" HR Petras University of Iowa, 2020 | | 2020 |
| Identifying sources of error in finite temperature calculations for molecules and solids using density matrix quantum Monte Carlo H Petras, S Ramadugu, J Shepherd Bulletin of the American Physical Society 65, 2020 | | 2020 |
| Using the highly accurate N-determinant quantum Monte Carlo (HANDE-QMC) package for electronic structure calculations in a new research group H Petras, T Mihm, J Shepherd ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019 | | 2019 |
| Calculations of small molecules using the Highly Accurate N-DEterminant (HANDE) quantum Monte Carlo software package H Petras, T Mihm, J Shepherd APS March Meeting Abstracts 2019, L70. 365, 2019 | | 2019 |
| Progress towards finite temperature density matrix quantum Monte Carlo calculations on solids H Petras, J Shepherd APS March Meeting Abstracts 2019, R31. 007, 2019 | | 2019 |
James J. ShepherdUniversity of IowaVerified email at uiowa.edu
