Nicholas J Mayhall (Nicholas Mayhall)

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 25

Top Topics

Density Functional Theory

Energy Transfer

Transition Metal

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry letters

Chemical science

The journal of physical chemistry. A

This page only lists publications with an associated author ORCID identifier.

Publications

Nicole M Braunscheidel, Arnab Bachhar, Nicholas J Mayhall
Accurate and interpretable representation of correlated electronic structure via Tensor Product Selected CI. Faraday discussions (2024)
Nonia Vaquero-Sabater, Abel Carreras, Román Orús, Nicholas J Mayhall, David Casanova
Physically Motivated Improvements of Variational Quantum Eigensolvers. Journal of chemical theory and computation 20 (12) (2024)
Nonia Vaquero-Sabater, Abel Carreras, Román Orús, Nicholas J Mayhall, David Casanova
Physically Motivated Improvements of Variational Quantum Eigensolvers. Journal of chemical theory and computation 20 (12) (2024)
Nonia Vaquero-Sabater, Abel Carreras, Román Orús, Nicholas J Mayhall, David Casanova
Physically Motivated Improvements of Variational Quantum Eigensolvers. Journal of chemical theory and computation 20 (12) (2024)
Nonia Vaquero-Sabater, Abel Carreras, Román Orús, Nicholas J Mayhall, David Casanova
Physically Motivated Improvements of Variational Quantum Eigensolvers. Journal of chemical theory and computation (2024)
Ayush Asthana, Ashutosh Kumar, Vibin Abraham, Harper Grimsley, Yu Zhang, Lukasz Cincio, Sergei Tretiak, Pavel A Dub, Sophia E Economou, Edwin Barnes, Nicholas J Mayhall
Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer. Chemical science 14 (9) (2023)
Nicole M Braunscheidel, Vibin Abraham, Nicholas J Mayhall
Generalization of the Tensor Product Selected CI Method for Molecular Excited States. The journal of physical chemistry. A (2023)
Ashutosh Kumar, Ayush Asthana, Vibin Abraham, T Daniel Crawford, Nicholas J Mayhall, Yu Zhang, Lukasz Cincio, Sergei Tretiak, Pavel A Dub
Quantum Simulation of Molecular Response Properties in the NISQ Era. Journal of chemical theory and computation (2023)
Ayush Asthana, Ashutosh Kumar, Vibin Abraham, Harper Grimsley, Yu Zhang, Lukasz Cincio, Sergei Tretiak, Pavel A Dub, Sophia E Economou, Edwin Barnes, Nicholas J Mayhall
Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer. Chemical science 14 (9) (2023)
Vikrant Tripathy, Nicholas J Mayhall, Krishnan Raghavachari
ONIOM Method with Charge Transfer Corrections (ONIOM-CT): Analytic Gradients and Benchmarking. Journal of chemical theory and computation 18 (10) (2022)
Vibin Abraham, Nicholas J Mayhall
Coupled Electron Pair-Type Approximations for Tensor Product State Wave Functions. Journal of chemical theory and computation 18 (8) (2022)
Harper R Grimsley, Nicholas J Mayhall
New Local Explorations of the Unitary Coupled Cluster Energy Landscape. Journal of chemical theory and computation (2022)
Luke W Bertels, Harper R Grimsley, Sophia E Economou, Edwin Barnes, Nicholas J Mayhall
Symmetry Breaking Slows Convergence of the ADAPT Variational Quantum Eigensolver. Journal of chemical theory and computation 18 (11) (2022)
Oinam Romesh Meitei, Nicholas J Mayhall
Spin-Flip Pair-Density Functional Theory: A Practical Approach To Treat Static and Dynamical Correlations in Large Molecules. Journal of chemical theory and computation 17 (5) (2021)
Vibin Abraham, Nicholas J Mayhall
Revealing the Contest between Triplet-Triplet Exchange and Triplet-Triplet Energy Transfer Coupling in Correlated Triplet Pair States in Singlet Fission. The journal of physical chemistry letters 12 (43) (2021)
Oinam Romesh Meitei, Shannon E Houck, Nicholas J Mayhall
Spin-Orbit Matrix Elements for a Combined Spin-Flip and IP/EA approach. Journal of chemical theory and computation 16 (6) (2020)
Vibin Abraham, Nicholas J Mayhall
Selected Configuration Interaction in a Basis of Cluster State Tensor Products. Journal of chemical theory and computation 16 (10) (2020)
Harper R Grimsley, Sophia E Economou, Edwin Barnes, Nicholas J Mayhall
An adaptive variational algorithm for exact molecular simulations on a quantum computer. Nature communications 10 (1) (2019)
Daniel Claudino, Nicholas J Mayhall
Automatic Partition of Orbital Spaces Based on Singular Value Decomposition in the Context of Embedding Theories. Journal of chemical theory and computation 15 (2) (2019)
Ryan Pederson, Aleksander L Wysocki, Nicholas J Mayhall, Kyungwha Park
Multireference Ab Initio Studies of Magnetic Properties of Terbium-Based Single-Molecule Magnets. The journal of physical chemistry. A 123 (32) (2019)
Daniel Claudino, Nicholas J Mayhall
Simple and Efficient Truncation of Virtual Spaces in Embedded Wave Functions via Concentric Localization. Journal of chemical theory and computation 15 (11) (2019)
Shannon E Houck, Nicholas J Mayhall
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 15 (4) (2019)
Harper R Grimsley, Daniel Claudino, Sophia E Economou, Edwin Barnes, Nicholas J Mayhall
Is the Trotterized UCCSD Ansatz Chemically Well-Defined? Journal of chemical theory and computation 16 (1) (2019)
Vibin Abraham, Nicholas J Mayhall
Simple Rule To Predict Boundedness of Multiexciton States in Covalently Linked Singlet-Fission Dimers. The journal of physical chemistry letters 8 (22) (2017)
Nicholas J Mayhall
Using Higher-Order Singular Value Decomposition To Define Weakly Coupled and Strongly Correlated Clusters: The n-Body Tucker Approximation. Journal of chemical theory and computation 13 (10) (2017)