Publications

submitted

  1. Efficient Symmetry-Preserving State Preparation Circuits for the Variational Quantum Eigensolver Algorithm
    Bryan T. Gard, Linghua Zhu, George S. Barron, N. J. Mayhall, Sophia E. Economou, Edwin Barnes
    Submitted, (2019): preprint

  2. published

  3. Simple and efficient truncation of virtual spaces in embedded wave functions via concentric localization
    Daniel Claudino, N. J. Mayhall
    Journal of Chemical Theory and Computation, Accepted (2019): article | preprint

  4. Multireference Ab Initio Studies of Magnetic Properties of Terbium-Based Single-Molecule Magnets
    Ryan Pederson, Aleksander L. Wysocki, N. J. Mayhall, Kyungwha Park
    Journal of Physical Chemistry A, 123, 6996-7006 (2019): article | preprint

  5. An adaptive variational algorithm for exact molecular simulations on a quantum computer
    Harper R. Grimsley, Sophia E. Economou, Edwin Barnes, N. J. Mayhall
    Nature Communications, 10, 3007, (2019): article | preprint

  6. A Combined Spin-Flip and IP/EA Approach for Handling Spin and Spatial Degeneracies: Application to Double Exchange Systems
    Shannon E. Houck, N. J. Mayhall
    Journal of Chemical Theory and Computation, 15, 2278-2290 (2019): article | preprint

  7. Automatic Partition of Orbital Spaces Based on Singular Value Decomposition in the Context of Embedding Theories
    Daniel Claudino, N. J. Mayhall
    Journal of Chemical Theory and Computation, 15, 1053-1064 (2019): article | preprint

  8. Negative exchange interactions in coupled few-electron quantum dots
    Kuangyin Deng, F. A. Calderon-Vargas, N. J. Mayhall, Edwin Barnes
    Physical Reviews B, 97, 245301 (2018): article | preprint

  9. A Simple Rule to Predict Boundedness of Multi-Exciton States in Covalently-linked Singlet Fission Dimers
    Vibin Abraham and N. J. Mayhall
    Journal of Physical Chemistry Letters, 8, 5472-5478, (2017): article

  10. Using higher-order singular value decomposition to define weakly coupled and strongly correlated cluster states: the n-body Tucker approximation
    N. J. Mayhall
    Journal of Chemical Theory and Computation, 13, 4818-4828, (2017): article

  11. From model Hamiltonians to ab initio Hamiltonians and back again: Using single excitation quantum chemistry methods to find multiexciton states in singlet fission materials
    N. J. Mayhall
    Journal of Chemical Theory and Computation, 12, 4263-4273, (2016): article

  12. prior to Virginia Tech

  13. Computational Quantum Chemistry For Multiple Site Heisenberg Spin Couplings Made Simple: Still Only One Spin Flip Required
    N. J. Mayhall and M. Head-Gordon
    Journal of Physical Chemistry Letters, 6, 1982-1988, (2015)

  14. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
    Y. Shao, et al.
    Molecular Physics, 113, 184-215, (2014)

  15. Computational quantum chemistry for single Heisenberg spin couplings made simple: Just one spin flip required
    N. J. Mayhall and M. Head-Gordon
    Journal of Chemical Physics, 141, 134111, (2014)

  16. Spin-Flip Non-Orthogonal Configuration Interaction: A variational and almost black-box method for describing strong correlation
    N. J. Mayhall, P. Horn, E. J. Sundstrom, and M. Head-Gordon
    Physical Chemistry Chemical Physics, 16, 22694-22705, (2014)

  17. 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
    N. J. Mayhall and M. Head-Gordon
    Journal of Chemical Physics, 141, 044112, (2014)

  18. A Quasidegenerate Second-Order Perturbation Theory Approximation to RAS-nSF for Excited States and Strong Correlations
    N. J. Mayhall, M. Goldey, and M. Head-Gordon
    Journal of Chemical Theory and Computation, 10, 589-599, (2014)

  19. On the Formation of Silacyclopropenylidene (c-SiC2H2) and its Role in the Organosilicon Chemistry in the Interstellar Medium
    D. S. N. Parker, A. V. Wilson, R. I. Kaiser, N. J. Mayhall, M. Head-Gordon, and A. G. G. M. Tielens
    Astrophysical Journal, 770, 33, (2013)

  20. A Composite Energy Treatment for Sterically Hindered Cluster Models for the Si(100) Surface
    B. C. Gamoke, N. J. Mayhall, and K. Raghavachari
    Journal of Chemical Theory and Computation, 8, 5132-5136, (2012)

  21. Many-Overlapping-Body (MOB) Expansion: A Generalized Many Body Expansion for Nondisjoint Monomers in Molecular Fragmentation Calculations of Covalent Molecules
    N. J. Mayhall and K. Raghavachari
    Journal of Chemical Theory and Computation, 8, 2669-2675, (2012)

  22. Modeling Nonperiodic Adsorption on Periodic Surfaces: A Composite Energy Approach for Low-Coverage Limits
    B. C. Gamoke, N. J. Mayhall, and K. Raghavachari
    Journal of Physical Chemistry C, 116, 12048-12054, (2012)

  23. Properties of metal oxide clusters in non-traditional oxidation states
    J. E. Mann, N. J. Mayhall, and C. C. Jarrold
    Chemical Physics Letters, 525-526, 1-12, (2012)

  24. Molecules-in-Molecules: A Hybrid-Energy Fragmentation Approach for Accurate Calculations on Large Molecules and Materials
    N. J. Mayhall and K. Raghavachari
    Journal of Chemical Theory and Computation, 7, 1336-1343, (2011)

  25. Molybdenum Oxides vs. Molybdenum Sulfides: Geometric and Electronic Structures of Mo3Xy (X=O, S and y=6, 9) Clusters
    N. J. Mayhall, E. L. Becher, A. Chowdhury, K. Raghavachari
    Journal of Physical Chemistry A, 115, 2291-2296, (2011)

  26. Charge transfer across ONIOM QM:QM boundaries: The impact of model system preparation
    N. J. Mayhall and K. Raghavachari
    Journal of Chemical Theory and Computation, 6, 3131-3136 (2010)

  27. A Proton Hop Paves the Way for Hydroxyl Migration: Theoretical Elucidation of Fluxionality in Transition Metal Oxide Clusters
    R. Ramabhadran, N. J. Mayhall, K. Raghavachari
    Journal of Physical Chemistry Letters, 1, 3066-3071 (2010)

  28. Multiple solutions to the single-reference CCSD equations for NiH
    N. J. Mayhall, K. Raghavachari
    Journal of Chemical Theory and Computation, 6, 2714 (2010)

  29. ONIOM-based QM:QM electronic embedding method using Lowdin atomic charges: Energies and analytic gradients
    N. J. Mayhall, K. Raghavachari, H. P. Hratchian
    Journal of Chemical Physics, 132, 114107 (2010)

  30. Termination of the W2Oy- + H2O/D2O → W2Oy+1-+H2/D2 sequential oxidation reaction: An exploration of kinetic versus thermodynamic effects
    D. W. Rothgeb, E. Hossain, N. J. Mayhall, K. Raghavachari, C. C. Jarrold
    Journal of Chemical Physics, 131, 144306 (2009)

  31. Water Reactivity with Tungsten Oxides: H2 Production and Kinetic Traps
    N. J. Mayhall, D. W. Rothgeb, E. Hossain, C. C. Jarrold, K. Raghavachari
    Journal of Chemical Physics, 131, 144302 (2009)

  32. Electronic structures of MoWOy- and MoWOy determined by anion photoelectron spectroscopy and DFT calculations
    N. J. Mayhall, D. W. Rothgeb, E. Hossain, K. Raghavachari, C. C. Jarrold
    Journal of Chemical Physics, 130, 124313 (2009)

  33. Investigation of G4 Theory for Transition Metal Thermochemistry
    N. J. Mayhall, K. Raghavachari, P. C. Redfern, L. A. Curtiss
    Journal of Physical Chemistry A, 113 5170-5175 (2009)

  34. Unusual products observed in gas-phase WxOy- + H2O and D2O reactions
    D. W. Rothgeb, E. Hossain, A. T. Kuo, J. L. Troyer, C. C. Jarrold, N. J. Mayhall, K. Raghavachari
    Journal of Chemical Physics, 130, 124314 (2009)

  35. Toward accurate thermochemical models for transition metals: G3Large basis sets for atoms Sc-Zn
    N. J. Mayhall, K. Raghavachari, P. C. Redfern, L. A. Curtiss, V. Rassolov
    Journal of Chemical Physics, 128, 144122 (2008)

  36. Two Methanes are Better than One: A Density Functional Theory Study of the Reactions of Mo2Oy- (y = 2-5) with Methane
    N. J. Mayhall, K. Raghavachari
    Journal of Physical Chemistry A, 111, 8211-8217 (2007)