Nicholas J. Mayhall

Affiliations: 
Virginia Polytechnic Institute and State University, Blacksburg, VA, United States 
Area:
Theoretical chemistry
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"Nicholas Mayhall"
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Parents

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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
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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
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