| Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015 | 3243 | 2015 |
| An adaptive variational algorithm for exact molecular simulations on a quantum computer HR Grimsley, SE Economou, E Barnes, NJ Mayhall Nature communications 10 (1), 3007, 2019 | 1071 | 2019 |
| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 924 | 2021 |
| qubit-adapt-vqe: An adaptive algorithm for constructing hardware-efficient ansätze on a quantum processor HL Tang, VO Shkolnikov, GS Barron, HR Grimsley, NJ Mayhall, E Barnes, ... PRX Quantum 2 (2), 020310, 2021 | 485 | 2021 |
| GAUSSIAN development version Revision g. 01 MJ Frisch, GW Trucks, HB Schlegel, GE Scuseria, MA Robb, ... Gaussian Development Version, Revision D 2, 2006 | 273 | 2006 |
| Efficient symmetry-preserving state preparation circuits for the variational quantum eigensolver algorithm BT Gard, L Zhu, GS Barron, NJ Mayhall, SE Economou, E Barnes npj Quantum Information 6 (1), 10, 2020 | 244 | 2020 |
| Adaptive quantum approximate optimization algorithm for solving combinatorial problems on a quantum computer L Zhu, HL Tang, GS Barron, FA Calderon-Vargas, NJ Mayhall, E Barnes, ... Physical Review Research 4 (3), 033029, 2022 | 232 | 2022 |
| Molecules-in-molecules: An extrapolated fragment-based approach for accurate calculations on large molecules and materials NJ Mayhall, K Raghavachari Journal of chemical theory and computation 7 (5), 1336-1343, 2011 | 221 | 2011 |
| Is the trotterized uccsd ansatz chemically well-defined? HR Grimsley, D Claudino, SE Economou, E Barnes, NJ Mayhall Journal of chemical theory and computation 16 (1), 1-6, 2019 | 168 | 2019 |
| Many-overlapping-body (MOB) expansion: A generalized many body expansion for nondisjoint monomers in molecular fragmentation calculations of covalent molecules NJ Mayhall, K Raghavachari Journal of chemical theory and computation 8 (8), 2669-2675, 2012 | 135 | 2012 |
| Gate-free state preparation for fast variational quantum eigensolver simulations OR Meitei, BT Gard, GS Barron, DP Pappas, SE Economou, E Barnes, ... npj Quantum Information 7 (1), 155, 2021 | 79 | 2021 |
| Investigation of Gaussian4 theory for transition metal thermochemistry NJ Mayhall, K Raghavachari, PC Redfern, LA Curtiss The Journal of Physical Chemistry A 113 (17), 5170-5175, 2009 | 74 | 2009 |
| Automatic partition of orbital spaces based on singular value decomposition in the context of embedding theories D Claudino, NJ Mayhall Journal of Chemical Theory and Computation 15 (2), 1053-1064, 2019 | 73 | 2019 |
| Computational quantum chemistry for multiple-site Heisenberg spin couplings made simple: Still only one spin–flip required NJ Mayhall, M Head-Gordon The Journal of Physical Chemistry Letters 6 (10), 1982-1988, 2015 | 72 | 2015 |
| Adaptive, problem-tailored variational quantum eigensolver mitigates rough parameter landscapes and barren plateaus HR Grimsley, GS Barron, E Barnes, SE Economou, NJ Mayhall npj Quantum Information 9 (1), 19, 2023 | 68 | 2023 |
| TETRIS-ADAPT-VQE: An adaptive algorithm that yields shallower, denser circuit Ansätze PG Anastasiou, Y Chen, NJ Mayhall, E Barnes, SE Economou Physical Review Research 6 (1), 013254, 2024 | 59 | 2024 |
| Selected configuration interaction in a basis of cluster state tensor products V Abraham, NJ Mayhall Journal of Chemical Theory and Computation 16 (10), 6098-6113, 2020 | 58 | 2020 |
| A Quasidegenerate Second-Order Perturbation Theory Approximation to RAS-nSF for Excited States and Strong Correlations NJ Mayhall, M Goldey, M Head-Gordon Journal of Chemical Theory and Computation 10 (2), 589-599, 2014 | 55 | 2014 |
| Spin–flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules NJ Mayhall, PR Horn, EJ Sundstrom, M Head-Gordon Physical Chemistry Chemical Physics 16 (41), 22694-22705, 2014 | 54 | 2014 |
| ONIOM-based QM: QM electronic embedding method using Löwdin atomic charges: Energies and analytic gradients NJ Mayhall, K Raghavachari, HP Hratchian The Journal of chemical physics 132 (11), 2010 | 53 | 2010 |
