Nicholas J. Mayhall

Affiliations: 
Virginia Polytechnic and State University, 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
 (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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Mayhall NJ, Head-Gordon M. (2015) Computational Quantum Chemistry for Multiple-Site Heisenberg Spin Couplings Made Simple: Still Only One Spin-Flip Required. The Journal of Physical Chemistry Letters. 6: 1982-8
Mayhall NJ, Head-Gordon M. (2015) Computational Quantum Chemistry for Multiple-Site Heisenberg Spin Couplings Made Simple: Still only One Spin-Flip Required Journal of Physical Chemistry Letters. 6: 1982-1988
Mayhall NJ, Goldey M, Head-Gordon M. (2014) A Quasidegenerate Second-Order Perturbation Theory Approximation to RAS-nSF for Excited States and Strong Correlations. Journal of Chemical Theory and Computation. 10: 589-99
Mayhall NJ, Head-Gordon M. (2014) Computational quantum chemistry for single Heisenberg spin couplings made simple: just one spin flip required. The Journal of Chemical Physics. 141: 134111
Mayhall NJ, Horn PR, Sundstrom EJ, et al. (2014) Spin-flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules. Physical Chemistry Chemical Physics : Pccp. 16: 22694-705
Mayhall NJ, Head-Gordon M. (2014) Increasing spin-flips and decreasing cost: Perturbative corrections for external singles to the complete active space spin flip model for low-lying excited states and strong correlation. The Journal of Chemical Physics. 141: 044112
Mayhall NJ, Goldey M, Head-Gordon M. (2014) A quasidegenerate second-order perturbation theory approximation to RAS- n SF for excited states and strong correlations Journal of Chemical Theory and Computation. 10: 589-599
Parker DSN, Wilson AV, Kaiser RI, et al. (2013) On the formation of silacyclopropenylidene (c-SiC2H2) and its role in the organosilicon chemistry in the interstellar medium Astrophysical Journal. 770
Gamoke BC, Mayhall NJ, Raghavachari K. (2012) A Composite Energy Treatment for Sterically Hindered Cluster Models for the Si(100) Surface. Journal of Chemical Theory and Computation. 8: 5132-6
Mayhall NJ, Raghavachari K. (2012) Many-Overlapping-Body (MOB) Expansion: A Generalized Many Body Expansion for Nondisjoint Monomers in Molecular Fragmentation Calculations of Covalent Molecules. Journal of Chemical Theory and Computation. 8: 2669-75
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