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Author

Nicholas J. Mayhall

Observed names: Mayhall, Nicholas, Mayhall, Nicholas J, Mayhall, Nicholas J., Nicholas J Mayhall, Nicholas Mayhall
Institution: Virginia Tech
Observed institutions: Lawrence Berkeley National Laboratory, Indiana University Bloomington, Donostia International Physics Center, Indiana University, Virginia Tech, University of California, Berkeley
ORCID: 0000-0002-1312-9781
Observed ORCID: 0000-0002-1312-9781
OpenAlex ID: A5078991971
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
2014 · Yihan Shao, Zhengting Gan, et al. · Molecular Physics · 3,001
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
2021 · Evgeny Epifanovsky, Andrew T. B. Gilbert, et al. · The Journal of Chemical Physics · 1,318
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An adaptive variational algorithm for exact molecular simulations on a quantum computer
2019 · Harper R. Grimsley, Sophia E. Economou, et al. · Nature Communications · 1,025
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Qubit-ADAPT-VQE: An Adaptive Algorithm for Constructing Hardware-Efficient Ansätze on a Quantum Processor
2021 · Ho Lun Tang, V.O. Shkolnikov, et al. · PRX Quantum · 407
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Efficient symmetry-preserving state preparation circuits for the variational quantum eigensolver algorithm
2020 · Bryan T. Gard, Linghua Zhu, et al. · npj Quantum Information · 240
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Adaptive quantum approximate optimization algorithm for solving combinatorial problems on a quantum computer
2022 · Linghua Zhu, Ho Lun Tang, et al. · Physical Review Research · 209
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Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials
2011 · Nicholas J. Mayhall, Krishnan Raghavachari · Journal of Chemical Theory and Computation · 209
Is the Trotterized UCCSD Ansatz Chemically Well-Defined?
2019 · Harper R. Grimsley, Daniel Claudino, et al. · Journal of Chemical Theory and Computation · 157
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Many-Overlapping-Body (MOB) Expansion: A Generalized Many Body Expansion for Nondisjoint Monomers in Molecular Fragmentation Calculations of Covalent Molecules
2012 · Nicholas J. Mayhall, Krishnan Raghavachari · Journal of Chemical Theory and Computation · 124
Adaptive, problem-tailored variational quantum eigensolver mitigates rough parameter landscapes and barren plateaus
2023 · Harper R. Grimsley, George S. Barron, et al. · npj Quantum Information · 91
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Automatic Partition of Orbital Spaces Based on Singular Value Decomposition in the Context of Embedding Theories
2019 · Daniel Claudino, Nicholas J. Mayhall · Journal of Chemical Theory and Computation · 82
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Gate-free state preparation for fast variational quantum eigensolver simulations
2021 · Oinam Romesh Meitei, Bryan T. Gard, et al. · npj Quantum Information · 78
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Computational Quantum Chemistry for Multiple-Site Heisenberg Spin Couplings Made Simple: Still Only One Spin–Flip Required
2015 · Nicholas J. Mayhall, Martin Head-Gordon · The Journal of Physical Chemistry Letters · 69
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Investigation of Gaussian4 Theory for Transition Metal Thermochemistry
2009 · Nicholas J. Mayhall, Krishnan Raghavachari, et al. · The Journal of Physical Chemistry A · 69
Selected Configuration Interaction in a Basis of Cluster State Tensor Products
2020 · Vibin Abraham, Nicholas J. Mayhall · Journal of Chemical Theory and Computation · 65
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Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer
2023 · Ayush Asthana, Ashutosh Kumar, et al. · Chemical Science · 59
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TETRIS-ADAPT-VQE: An adaptive algorithm that yields shallower, denser circuit Ansätze
2024 · Panagiotis G. Anastasiou, Yanzhu Chen, et al. · Physical Review Research · 58
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ONIOM-based QM:QM electronic embedding method using Löwdin atomic charges: Energies and analytic gradients
2010 · Nicholas J. Mayhall, Krishnan Raghavachari, et al. · The Journal of Chemical Physics · 55
Spin–flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules
2014 · Nicholas J. Mayhall, Paul R. Horn, et al. · Physical Chemistry Chemical Physics · 54
A Quasidegenerate Second-Order Perturbation Theory Approximation to RAS- n SF for Excited States and Strong Correlations
2013 · Nicholas J. Mayhall, Matthew Goldey, et al. · Journal of Chemical Theory and Computation · 48
Computational quantum chemistry for single Heisenberg spin couplings made simple: Just one spin flip required
2014 · Nicholas J. Mayhall, Martin Head-Gordon · The Journal of Chemical Physics · 44
Unusual products observed in gas-phase WxOy−+H2O and D2O reactions
2009 · David W. Rothgeb, Ekram Hossain, et al. · The Journal of Chemical Physics · 44
Simple and Efficient Truncation of Virtual Spaces in Embedded Wave Functions via Concentric Localization
2019 · Daniel Claudino, Nicholas J. Mayhall · Journal of Chemical Theory and Computation · 43
Water reactivity with tungsten oxides: H2 production and kinetic traps
2009 · Nicholas J. Mayhall, David W. Rothgeb, et al. · The Journal of Chemical Physics · 42
Electronic structures of MoWOy− and MoWOy determined by anion photoelectron spectroscopy and DFT calculations
2009 · Nicholas J. Mayhall, David W. Rothgeb, et al. · The Journal of Chemical Physics · 42
Works count: 118
Citation count: 8,214
H-index: 31
I10-index: 58
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