| 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 | 643 | 2021 |
| Extended ensemble approach for deriving transferable coarse-grained potentials JW Mullinax, WG Noid The Journal of Chemical Physics 131 (10), 2009 | 134 | 2009 |
| A generalized-Yvon− Born− Green theory for determining coarse-grained interaction potentials JW Mullinax, WG Noid The Journal of Physical Chemistry C 114 (12), 5661-5674, 2010 | 116 | 2010 |
| Generalized Yvon-Born-Green theory for molecular systems JW Mullinax, WG Noid Physical review letters 103 (19), 198104, 2009 | 114 | 2009 |
| Recovering physical potentials from a model protein databank JW Mullinax, WG Noid Proceedings of the National Academy of Sciences 107 (46), 19867-19872, 2010 | 58 | 2010 |
| Reference state for the generalized Yvon–Born–Green theory: Application for coarse-grained model of hydrophobic hydration JW Mullinax, WG Noid The Journal of chemical physics 133 (12), 2010 | 39 | 2010 |
| Heterogeneous CPU+ GPU algorithm for variational two-electron reduced-density matrix-driven complete active-space self-consistent field theory JW Mullinax, E Maradzike, LN Koulias, M Mostafanejad, E Epifanovsky, ... Journal of chemical theory and computation 15 (11), 6164-6178, 2019 | 29 | 2019 |
| Analytic energy gradients for variational two-electron reduced-density matrix methods within the density fitting approximation JW Mullinax, E Epifanovsky, G Gidofalvi, AE DePrince III Journal of chemical theory and computation 15 (1), 276-289, 2018 | 22 | 2018 |
| Reaction of Singlet Oxygen with the Ethylene Group: Implications for Electrolyte Stability in Li-Ion and Li-O2 Batteries JW Mullinax, CW Bauschlicher Jr, JW Lawson The Journal of Physical Chemistry A 125 (14), 2876-2884, 2021 | 16 | 2021 |
| Can density cumulant functional theory describe static correlation effects? JW Mullinax, AY Sokolov, HF Schaefer III Journal of Chemical Theory and Computation 11 (6), 2487-2495, 2015 | 16 | 2015 |
| Suppression of Parasitic Chemistry in Li–O2 Batteries Incorporating Thianthrene-Based Proposed Redox Mediators PL Arrechea, KB Knudsen, JW Mullinax, JB Haskins, CW Bauschlicher Jr, ... ACS Applied Energy Materials 3 (9), 8812-8821, 2020 | 14 | 2020 |
| Modeling Singlet Oxygen-Induced Degradation Pathways Including Environmental Effects of 1,2-Dimethoxyethane in Li–O2 Batteries through Density Functional … JW Mullinax, CW Bauschlicher Jr, JW Lawson The Journal of Physical Chemistry A 126 (43), 7997-8006, 2022 | 7 | 2022 |
| Radicals derived from acetaldehyde and vinyl alcohol ML Estep, WJ Morgan, AT Winkles, AS Abbott, N Villegas-Escobar, ... Physical Chemistry Chemical Physics 19 (40), 27275-27287, 2017 | 7 | 2017 |
| Mechanical Properties and Failure of Aerospace-Grade Epoxy Resins from Reactive Molecular Dynamics Simulations with Nanoscale Defects CW Jang, JW Mullinax, JW Lawson ACS Applied Polymer Materials 4 (8), 5269-5274, 2022 | 6 | 2022 |
| Tetragermacyclobutadiene: energetically disfavored with respect to its structural isomers JW Mullinax, DS Hollman, HF Schaefer III Chemistry–A European Journal 19 (23), 7487-7495, 2013 | 6 | 2013 |
| Amide and Urea Based Solvents for Li–O2 Batteries. Part II: Evaluation of Decomposition Pathways Using Density Functional Theory JW Mullinax, CW Bauschlicher Jr, KB Knudsen, PL Arrechea, ... The Journal of Physical Chemistry C 127 (15), 7043-7053, 2023 | 3 | 2023 |
| Large-scale sparse wavefunction circuit simulator for applications with the variational quantum eigensolver JW Mullinax, NM Tubman arXiv preprint arXiv:2301.05726, 2023 | 3 | 2023 |
| Beyond MP2 initialization for unitary coupled cluster quantum circuits MR Hirsbrunner, D Chamaki, JW Mullinax, NM Tubman arXiv preprint arXiv:2301.05666, 2023 | 3 | 2023 |
| Microscopic deformation and failure modes of high‐functionality epoxy resins from bond breaking molecular dynamics simulations and experimental investigation CW Jang, JW Mullinax, JH Kang, FL Palmieri, TB Hudson, JW Lawson Polymer Engineering & Science 62 (12), 3952-3963, 2022 | 3 | 2022 |
| Amide- and Urea-Based Solvents for Li–O2 Batteries. Part I: Experimental Evaluation KB Knudsen, PL Arrechea, RP Viggiano, DA Dornbusch, JW Mullinax, ... The Journal of Physical Chemistry C 127 (15), 7037-7042, 2023 | 2 | 2023 |
