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Nicholas J. Mayhall - Publications

Affiliations: 
Virginia Polytechnic Institute and State University, Blacksburg, VA, United States 
Area:
Theoretical chemistry
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50 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Hratchian HP, Karton A, Mayhall NJ. Tribute to Krishnan Raghavachari. The Journal of Physical Chemistry. A. 128: 2523-2525. PMID 38571443 DOI: 10.1021/acs.jpca.4c01320  0.534
2023 Kumar A, Asthana A, Abraham V, Crawford TD, Mayhall NJ, Zhang Y, Cincio L, Tretiak S, Dub PA. Quantum Simulation of Molecular Response Properties in the NISQ Era. Journal of Chemical Theory and Computation. PMID 38054645 DOI: 10.1021/acs.jctc.3c00731  0.785
2023 Asthana A, Kumar A, Abraham V, Grimsley H, Zhang Y, Cincio L, Tretiak S, Dub PA, Economou SE, Barnes E, Mayhall NJ. 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. PMID 36873839 DOI: 10.1039/d2sc05371c  0.801
2022 Tripathy V, Mayhall NJ, Raghavachari K. ONIOM Method with Charge Transfer Corrections (ONIOM-CT): Analytic Gradients and Benchmarking. Journal of Chemical Theory and Computation. PMID 36154125 DOI: 10.1021/acs.jctc.2c00584  0.451
2022 Abraham V, Mayhall NJ. Coupled Electron Pair-Type Approximations for Tensor Product State Wave Functions. Journal of Chemical Theory and Computation. 18: 4856-4864. PMID 35878319 DOI: 10.1021/acs.jctc.2c00589  0.33
2021 Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, ... ... Mayhall NJ, et al. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801. PMID 34470363 DOI: 10.1063/5.0055522  0.563
2021 Abraham V, Mayhall NJ. 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. PMID 34364343 DOI: 10.1063/5.0057752  0.335
2021 Meitei OR, Mayhall NJ. Spin-Flip Pair-Density Functional Theory: A Practical Approach To Treat Static and Dynamical Correlations in Large Molecules. Journal of Chemical Theory and Computation. PMID 33861603 DOI: 10.1021/acs.jctc.1c00121  0.783
2020 Abraham V, Mayhall NJ. Selected Configuration Interaction in a Basis of Cluster State Tensor Products. Journal of Chemical Theory and Computation. PMID 32846094 DOI: 10.1021/Acs.Jctc.0C00141  0.416
2020 Meitei OR, Houck SE, Mayhall NJ. Spin-Orbit Matrix Elements for a Combined Spin-Flip and IP/EA approach. Journal of Chemical Theory and Computation. PMID 32343893 DOI: 10.1021/Acs.Jctc.0C00103  0.779
2020 Gard BT, Zhu L, Barron GS, Mayhall NJ, Economou SE, Barnes E. Efficient symmetry-preserving state preparation circuits for the variational quantum eigensolver algorithm Npj Quantum Information. 6. DOI: 10.1038/S41534-019-0240-1  0.387
2019 Grimsley HR, Claudino D, Economou SE, Barnes E, Mayhall NJ. Is the Trotterized UCCSD Ansatz Chemically Well-Defined? Journal of Chemical Theory and Computation. PMID 31841333 DOI: 10.1021/Acs.Jctc.9B01083  0.767
2019 Claudino D, Mayhall NJ. Simple and Efficient Truncation of Virtual Spaces in Embedded Wave Functions via Concentric Localization. Journal of Chemical Theory and Computation. PMID 31545600 DOI: 10.1021/Acs.Jctc.9B00682  0.76
2019 Pederson R, Wysocki AL, Mayhall NJ, Park K. Multireference Studies of Magnetic Properties of Terbium-Based Single-Molecule Magnets. The Journal of Physical Chemistry. A. PMID 31339311 DOI: 10.1021/Acs.Jpca.9B03708  0.363
2019 Grimsley HR, Economou SE, Barnes E, Mayhall NJ. An adaptive variational algorithm for exact molecular simulations on a quantum computer. Nature Communications. 10: 3007. PMID 31285433 DOI: 10.1038/S41467-019-10988-2  0.348
2019 Houck SE, Mayhall NJ. A Combined Spin-Flip and IP/EA Approach for Handling Spin and Spatial Degeneracies: Application to Double Exchange Systems. Journal of Chemical Theory and Computation. PMID 30802408 DOI: 10.1021/Acs.Jctc.8B01268  0.384
2019 Claudino D, Mayhall NJ. Automatic partition of orbital spaces based on singular value decomposition in the context of embedding theories. Journal of Chemical Theory and Computation. PMID 30620604 DOI: 10.1021/Acs.Jctc.8B01112  0.757
2018 Deng K, Calderon-Vargas FA, Mayhall NJ, Barnes E. Negative exchange interactions in coupled few-electron quantum dots Physical Review B. 97. DOI: 10.1103/Physrevb.97.245301  0.388
2017 Abraham V, Mayhall NJ. A Simple Rule to Predict Boundedness of Multi-Exciton States in Covalently-Linked Singlet Fission Dimers. The Journal of Physical Chemistry Letters. PMID 29061043 DOI: 10.1021/Acs.Jpclett.7B02476  0.383
2017 Mayhall NJ. Using higher-order singular value decomposition to define weakly coupled and strongly correlated cluster states: the n-body Tucker approximation. Journal of Chemical Theory and Computation. PMID 28829590 DOI: 10.1021/Acs.Jctc.7B00696  0.426
2016 Mayhall NJ. From model Hamiltonians to ab initio Hamiltonians and back again: Using single excitation quantum chemistry methods to find multiexciton states in singlet fission materials. Journal of Chemical Theory and Computation. PMID 27472260 DOI: 10.1021/Acs.Jctc.6B00545  0.455
2015 Mayhall NJ, Head-Gordon M. 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. PMID 26263278 DOI: 10.1021/Acs.Jpclett.5B00733  0.56
2015 Mayhall NJ, Head-Gordon M. 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. DOI: 10.1021/acs.jpclett.5b00733  0.437
2014 Mayhall NJ, Goldey M, Head-Gordon M. 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. PMID 26580035 DOI: 10.1021/Ct400898P  0.775
2014 Mayhall NJ, Head-Gordon M. Computational quantum chemistry for single Heisenberg spin couplings made simple: just one spin flip required. The Journal of Chemical Physics. 141: 134111. PMID 25296788 DOI: 10.1063/1.4896659  0.53
2014 Mayhall NJ, Horn PR, Sundstrom EJ, Head-Gordon M. 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. PMID 25233435 DOI: 10.1039/C4Cp02818J  0.771
2014 Mayhall NJ, Head-Gordon M. 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. PMID 25084886 DOI: 10.1063/1.4889918  0.532
2014 Mayhall NJ, Goldey M, Head-Gordon M. 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. DOI: 10.1021/ct400898p  0.729
2013 Parker DSN, Wilson AV, Kaiser RI, Mayhall NJ, Head-Gordon M, Tielens AGGM. On the formation of silacyclopropenylidene (c-SiC2H2) and its role in the organosilicon chemistry in the interstellar medium Astrophysical Journal. 770. DOI: 10.1088/0004-637X/770/1/33  0.441
2012 Gamoke BC, Mayhall NJ, Raghavachari K. A Composite Energy Treatment for Sterically Hindered Cluster Models for the Si(100) Surface. Journal of Chemical Theory and Computation. 8: 5132-6. PMID 26593202 DOI: 10.1021/Ct3007259  0.776
2012 Mayhall NJ, Raghavachari K. 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. PMID 26592112 DOI: 10.1021/Ct300366E  0.512
2012 Gamoke BC, Mayhall NJ, Raghavachari K. Modeling nonperiodic adsorption on periodic surfaces: A composite energy approach for low-coverage limits Journal of Physical Chemistry C. 116: 12048-12054. DOI: 10.1021/Jp3011958  0.765
2012 Gamoke BC, Mayhall NJ, Raghavachari K. A composite energy treatment for sterically hindered cluster models for the Si(100) surface Journal of Chemical Theory and Computation. 8: 5132-5136. DOI: 10.1021/ct3007259  0.758
2012 Mayhall NJ, Raghavachari K. 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: 2669-2675. DOI: 10.1021/ct300366e  0.416
2011 Mayhall NJ, Raghavachari K. Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials. Journal of Chemical Theory and Computation. 7: 1336-43. PMID 26610128 DOI: 10.1021/Ct200033B  0.55
2011 Mayhall NJ, Becher EL, Chowdhury A, Raghavachari K. Molybdenum oxides versus molybdenum sulfides: geometric and electronic structures of Mo₃X(y)⁻ (X = O, S and y = 6, 9) clusters. The Journal of Physical Chemistry. A. 115: 2291-6. PMID 21366356 DOI: 10.1021/Jp108344K  0.51
2011 Mayhall NJ, Raghavachari K. Molecules-in-molecules: An extrapolated fragment-based approach for accurate calculations on large molecules and materials Journal of Chemical Theory and Computation. 7: 1336-1343. DOI: 10.1021/ct200033b  0.403
2010 Mayhall NJ, Raghavachari K. Charge Transfer Across ONIOM QM:QM Boundaries: The Impact of Model System Preparation. Journal of Chemical Theory and Computation. 6: 3131-6. PMID 26616775 DOI: 10.1021/Ct1004164  0.555
2010 Mayhall NJ, Raghavachari K. Multiple Solutions to the Single-Reference CCSD Equations for NiH. Journal of Chemical Theory and Computation. 6: 2714-20. PMID 26616072 DOI: 10.1021/Ct100321K  0.532
2010 Mayhall NJ, Raghavachari K, Hratchian HP. ONIOM-based QM:QM electronic embedding method using Löwdin atomic charges: energies and analytic gradients. The Journal of Chemical Physics. 132: 114107. PMID 20331281 DOI: 10.1063/1.3315417  0.74
2010 Ramabhadran RO, Mayhall NJ, Raghavachari K. Proton hop paving the way for hydroxyl migration: Theoretical elucidation of fluxionality in transition-metal oxide clusters Journal of Physical Chemistry Letters. 1: 3066-3071. DOI: 10.1021/Jz1012033  0.726
2010 Mayhall NJ, Raghavachari K. Charge transfer across ONIOM QM:QM boundaries: The impact of model system preparation Journal of Chemical Theory and Computation. 6: 3131-3136. DOI: 10.1021/ct1004164  0.36
2010 Mayhall NJ, Raghavachari K. Multiple solutions to the single-reference CCSD equations for NiH Journal of Chemical Theory and Computation. 6: 2714-2720. DOI: 10.1021/ct100321k  0.337
2009 Rothgeb DW, Hossain E, Mayhall NJ, Raghavachari K, Jarrold CC. Termination of the W(2)O(y) (-)+H(2)O/D(2)O-->W(2)O(y+1) (-)+H(2)/D(2) sequential oxidation reaction: An exploration of kinetic versus thermodynamic effects. The Journal of Chemical Physics. 131: 144306. PMID 19831440 DOI: 10.1063/1.3246833  0.463
2009 Mayhall NJ, Rothgeb DW, Hossain E, Jarrold CC, Raghavachari K. Water reactivity with tungsten oxides: H(2) production and kinetic traps. The Journal of Chemical Physics. 131: 144302. PMID 19831436 DOI: 10.1063/1.3242294  0.507
2009 Mayhall NJ, Raghavachari K, Redfern PC, Curtiss LA. Investigation of Gaussian4 theory for transition metal thermochemistry. The Journal of Physical Chemistry. A. 113: 5170-5. PMID 19341257 DOI: 10.1021/Jp809179Q  0.492
2009 Rothgeb DW, Hossain E, Kuo AT, Troyer JL, Jarrold CC, Mayhall NJ, Raghavachari K. Unusual products observed in gas-phase W(x)O(y)- + H2O and D2O reactions. The Journal of Chemical Physics. 130: 124314. PMID 19334837 DOI: 10.1063/1.3096414  0.436
2009 Mayhall NJ, Rothgeb DW, Hossain E, Raghavachari K, Jarrold CC. Electronic structures of MoWO(y)- and MoWO(y) determined by anion photoelectron spectroscopy and DFT calculations. The Journal of Chemical Physics. 130: 124313. PMID 19334836 DOI: 10.1063/1.3100782  0.499
2008 Mayhall NJ, Raghavachari K, Redfern PC, Curtiss LA, Rassolov V. Toward accurate thermochemical models for transition metals: G3Large basis sets for atoms Sc-Zn. The Journal of Chemical Physics. 128: 144122. PMID 18412438 DOI: 10.1063/1.2896084  0.543
2007 Mayhall NJ, Raghavachari K. Two methanes are better than one: a density functional theory study of the reactions of Mo2Oy- (y = 2-5) with methane. The Journal of Physical Chemistry. A. 111: 8211-7. PMID 17665888 DOI: 10.1021/Jp074894M  0.475
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