Nicholas J. Mayhall
Affiliations: | Virginia Polytechnic Institute and State University, Blacksburg, VA, United States |
Area:
Theoretical chemistryGoogle:
"Nicholas Mayhall"Mean distance: 8.7
Parents
Sign in to add mentor| Krishnan Raghavachari | grad student | 2006-2011 | Indiana University Bloomington | |
| (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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| Abraham V, Atalar K, Berard KO, et al. (2024) Novel perturbative and variational methods for stronger correlations: general discussion. Faraday Discussions |
| Bachhar A, Mayhall NJ. (2024) Restricted Open-Shell Cluster Mean-Field theory for Strongly Correlated Systems. The Journal of Physical Chemistry. A. 128: 9015-9027 |
| Hratchian HP, Karton A, Mayhall NJ. (2024) Tribute to Krishnan Raghavachari. The Journal of Physical Chemistry. A. 128: 2523-2525 |
| 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 |
| 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 |