Nicholas J. Mayhall
Affiliations: | Virginia Polytechnic Institute and State University, Blacksburg, VA, United States |
Area:
Theoretical chemistryGoogle:
"Nicholas Mayhall"Mean distance: 8.7 | S | N | B | C | P |
Parents
Sign in to add mentor| Krishnan Raghavachari | grad student | 2006-2011 | Indiana University | |
| (Developments of composite energy models in quantum chemistry and applications to small molecule activation by transition metal oxide clusters.) | ||||
| Martin Head-Gordon | post-doc | 2011-2015 | UC Berkeley | |
Children
Sign in to add trainee| Daniel Claudino | post-doc | Virginia Tech | |
| Oinam R Meitei | post-doc | ||
| Ayush Asthana | post-doc | 2021-2023 | Virginia Tech |
BETA: Related publications
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Publications
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| Kumar A, Asthana A, Abraham V, et al. (2023) Quantum Simulation of Molecular Response Properties in the NISQ Era. Journal of Chemical Theory and Computation |
| Asthana A, Kumar A, Abraham V, et al. (2023) Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer. Chemical Science. 14: 2405-2418 |
| Grimsley HR, Mayhall NJ. (2022) New Local Explorations of the Unitary Coupled Cluster Energy Landscape. Journal of Chemical Theory and Computation |
| Tripathy V, Mayhall NJ, Raghavachari K. (2022) ONIOM Method with Charge Transfer Corrections (ONIOM-CT): Analytic Gradients and Benchmarking. Journal of Chemical Theory and Computation |
| Abraham V, Mayhall NJ. (2022) Coupled Electron Pair-Type Approximations for Tensor Product State Wave Functions. Journal of Chemical Theory and Computation. 18: 4856-4864 |
| Epifanovsky E, Gilbert ATB, Feng X, et al. (2021) Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801 |
| Abraham V, Mayhall NJ. (2021) Cluster many-body expansion: A many-body expansion of the electron correlation energy about a cluster mean field reference. The Journal of Chemical Physics. 155: 054101 |
| Meitei OR, Mayhall NJ. (2021) Spin-Flip Pair-Density Functional Theory: A Practical Approach To Treat Static and Dynamical Correlations in Large Molecules. Journal of Chemical Theory and Computation |
| Abraham V, Mayhall NJ. (2020) Selected Configuration Interaction in a Basis of Cluster State Tensor Products. Journal of Chemical Theory and Computation |
| Meitei OR, Houck SE, Mayhall NJ. (2020) Spin-Orbit Matrix Elements for a Combined Spin-Flip and IP/EA approach. Journal of Chemical Theory and Computation |