| 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 | 649 | 2021 |
| Regularized second-order Møller–Plesset theory: A more accurate alternative to conventional MP2 for noncovalent interactions and transition metal thermochemistry for the same … J Shee, M Loipersberger, A Rettig, J Lee, M Head-Gordon The journal of physical chemistry letters 12 (50), 12084-12097, 2021 | 46 | 2021 |
| Third-order Møller–Plesset theory made more useful? The role of density functional theory orbitals A Rettig, D Hait, LW Bertels, M Head-Gordon Journal of chemical theory and computation 16 (12), 7473-7489, 2020 | 34 | 2020 |
| Well-behaved versus ill-behaved density functionals for single bond dissociation: Separating success from disaster functional by functional for stretched H2 D Hait, A Rettig, M Head-Gordon The Journal of Chemical Physics 150 (9), 2019 | 31 | 2019 |
| Beyond the Coulson–Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations D Hait, A Rettig, M Head-Gordon Physical Chemistry Chemical Physics 21 (39), 21761-21775, 2019 | 31 | 2019 |
| Faster exact exchange for solids via occ-RI-K: Application to combinatorially optimized range-separated hybrid functionals for simple solids with pseudopotentials near the … J Lee, A Rettig, X Feng, E Epifanovsky, M Head-Gordon Journal of chemical theory and computation 18 (12), 7336-7349, 2022 | 17 | 2022 |
| Revisiting the orbital energy-dependent regularization of orbital-optimized second-order Møller–Plesset theory A Rettig, J Shee, J Lee, M Head-Gordon Journal of Chemical Theory and Computation 18 (9), 5382-5392, 2022 | 13 | 2022 |
| Even faster exact exchange for solids via tensor hypercontraction A Rettig, J Lee, M Head-Gordon Journal of Chemical Theory and Computation 19 (17), 5773-5784, 2023 | 9 | 2023 |
| A new view on density corrected DFT: Can one get a better answer for a good reason? DJ Hernandez, A Rettig, M Head-Gordon arXiv preprint arXiv:2306.15016, 2023 | 5 | 2023 |
| Crossed Beam Experiments and Computational Studies of Pathways to the Preparation of Singlet Ethynylsilylene (HCCSiH; X1A′): The Silacarbene Counterpart of Triplet … A Rettig, M Head-Gordon, S Doddipatla, Z Yang, RI Kaiser The journal of physical chemistry letters 12 (44), 10768-10776, 2021 | 5 | 2021 |
| An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3 J Wong, B Ganoe, X Liu, T Neudecker, J Lee, J Liang, Z Wang, J Li, ... The Journal of chemical physics 158 (16), 2023 | 3 | 2023 |
| Molecular magnetisabilities computed via finite fields: assessing alternatives to MP2 and revisiting magnetic exaltations in aromatic and antiaromatic species T Stauch, B Ganoe, J Wong, J Lee, A Rettig, J Liang, J Li, E Epifanovsky, ... Molecular physics 119 (21-22), e1990426, 2021 | 2 | 2021 |
| Condensed-Phase Quantum Chemistry PJ Robinson, A Rettig, HQ Dinh, MF Chen, J Lee arXiv preprint arXiv:2403.13207, 2024 | | 2024 |
| Higher Accuracy, Lower Cost: Developments in Molecular and Periodic Electronic Structure Theory A Rettig University of California, Berkeley, 2023 | | 2023 |
| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package W Skomorowski, PR Horn, AF White, P Pokhilko, N Mardirossian, Y Mao, ... Journal of Chemical Physics, 2021 | | 2021 |
| Making third order Møller-Plesset perturbation theory useful: The role of DFT orbitals. D Hait, A Rettig, L Bertels, M Head-Gordon APS March Meeting Abstracts 2021, M71. 323, 2021 | | 2021 |
| Development of excited state quantum chemistry methods capable of describing photodissociation of single bonds D Hait, A Rettig, M Head-Gordon ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
| Can unrestricted Kohn-Sham DFT qualitatively describe dissociation of H2? D Hait, A Rettig, M Head-Gordon ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
| Even Faster Exact Exchange for Solids via Tensor Hypercontraction | | |
