Publications by authors named "Nicholas Mayhall"

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Qubit-Efficient Quantum Chemistry with the ADAPT Variational Quantum Eigensolver and Double Unitary Downfolding.
Harjeet Singh, Luke W Bertels, Daniel Claudino, Sophia E Economou, Edwin Barnes, Nicholas J Mayhall

J Chem Theory Comput· September 2025

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Lewis Base-Enhanced C-H Bond Functionalization Mediated by a Diiron Imido Complex.
Reilly K Gwinn, Trevor P Latendresse, Owen N Beck, Carla Slebodnick, Nicholas J Mayhall

Inorg Chem· February 2025

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Accurate and interpretable representation of correlated electronic structure Tensor Product Selected CI.
Nicole M Braunscheidel, Arnab Bachhar, Nicholas J Mayhall

Faraday Discuss· November 2024

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Novel perturbative and variational methods for stronger correlations: general discussion.
Vibin Abraham, Kemal Atalar, Kenneth O Berard, George H Booth, Hugh G A Burton, Nicholas J Mayhall

Faraday Discuss· November 2024

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Restricted Open-Shell Cluster Mean-Field theory for Strongly Correlated Systems.
Arnab Bachhar, Nicholas J Mayhall

J Phys Chem A· October 2024

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Physically Motivated Improvements of Variational Quantum Eigensolvers.
Nonia Vaquero-Sabater, Abel Carreras, Román Orús, Nicholas J Mayhall, David Casanova

J Chem Theory Comput· June 2024

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Tribute to Krishnan Raghavachari.
Hrant P Hratchian, Amir Karton, Nicholas J Mayhall

J Phys Chem A· April 2024

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Quantum Simulation of Molecular Response Properties in the NISQ Era.
Ashutosh Kumar, Ayush Asthana, Vibin Abraham, T Daniel Crawford, Nicholas J Mayhall

J Chem Theory Comput· December 2023

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Generalization of the Tensor Product Selected CI Method for Molecular Excited States.
Nicole M Braunscheidel, Vibin Abraham, Nicholas J Mayhall

J Phys Chem A· October 2023

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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.
Ayush Asthana, Ashutosh Kumar, Vibin Abraham, Harper Grimsley, Yu Zhang, Nicholas J Mayhall

Chem Sci· March 2023

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New Local Explorations of the Unitary Coupled Cluster Energy Landscape.
Harper R Grimsley, Nicholas J Mayhall

J Chem Theory Comput· December 2022

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Symmetry Breaking Slows Convergence of the ADAPT Variational Quantum Eigensolver.
Luke W Bertels, Harper R Grimsley, Sophia E Economou, Edwin Barnes, Nicholas J Mayhall

J Chem Theory Comput· November 2022

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ONIOM Method with Charge Transfer Corrections (ONIOM-CT): Analytic Gradients and Benchmarking.
Vikrant Tripathy, Nicholas J Mayhall, Krishnan Raghavachari

J Chem Theory Comput· October 2022

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Coupled Electron Pair-Type Approximations for Tensor Product State Wave Functions.
Vibin Abraham, Nicholas J Mayhall

J Chem Theory Comput· August 2022

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Revealing the Contest between Triplet-Triplet Exchange and Triplet-Triplet Energy Transfer Coupling in Correlated Triplet Pair States in Singlet Fission.
Vibin Abraham, Nicholas J Mayhall

J Phys Chem Lett· November 2021

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Cluster many-body expansion: A many-body expansion of the electron correlation energy about a cluster mean field reference.
Vibin Abraham, Nicholas J Mayhall

J Chem Phys· August 2021

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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.
Evgeny Epifanovsky, Andrew T B Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, Nicholas J Mayhall

J Chem Phys· August 2021

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Spin-Flip Pair-Density Functional Theory: A Practical Approach To Treat Static and Dynamical Correlations in Large Molecules.
Oinam Romesh Meitei, Nicholas J Mayhall

J Chem Theory Comput· May 2021

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Selected Configuration Interaction in a Basis of Cluster State Tensor Products.
Vibin Abraham, Nicholas J Mayhall

J Chem Theory Comput· October 2020

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Spin-Orbit Matrix Elements for a Combined Spin-Flip and IP/EA approach.
Oinam Romesh Meitei, Shannon E Houck, Nicholas J Mayhall

J Chem Theory Comput· June 2020

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Is the Trotterized UCCSD Ansatz Chemically Well-Defined?
Harper R Grimsley, Daniel Claudino, Sophia E Economou, Edwin Barnes, Nicholas J Mayhall

J Chem Theory Comput· January 2020

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Simple and Efficient Truncation of Virtual Spaces in Embedded Wave Functions via Concentric Localization.
Daniel Claudino, Nicholas J Mayhall

J Chem Theory Comput· November 2019

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Multireference Ab Initio Studies of Magnetic Properties of Terbium-Based Single-Molecule Magnets.
Ryan Pederson, Aleksander L Wysocki, Nicholas Mayhall, Kyungwha Park

J Phys Chem A· August 2019

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An adaptive variational algorithm for exact molecular simulations on a quantum computer.
Harper R Grimsley, Sophia E Economou, Edwin Barnes, Nicholas J Mayhall

Nat Commun· July 2019

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A Combined Spin-Flip and IP/EA Approach for Handling Spin and Spatial Degeneracies: Application to Double Exchange Systems.
Shannon E Houck, Nicholas J Mayhall

J Chem Theory Comput· April 2019

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