| Newtonnet: A newtonian message passing network for deep learning of interatomic potentials and forces M Haghighatlari, J Li, X Guan, O Zhang, A Das, CJ Stein, F Heidar-Zadeh, ... Digital Discovery 1 (3), 333-343, 2022 | 72 | 2022 |
| Third-order Møller–Plesset perturbation theory made useful? Choice of orbitals and scaling greatly improves accuracy for thermochemistry, kinetics, and intermolecular interactions LW Bertels, J Lee, M Head-Gordon The journal of physical chemistry letters 10 (15), 4170-4176, 2019 | 43 | 2019 |
| Benchmarking the performance of the ReaxFF reactive force field on hydrogen combustion systems LW Bertels, LB Newcomb, M Alaghemandi, JR Green, M Head-Gordon The Journal of Physical Chemistry A 124 (27), 5631-5645, 2020 | 41 | 2020 |
| 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 |
| Polishing the gold standard: The role of orbital choice in CCSD (T) vibrational frequency prediction LW Bertels, J Lee, M Head-Gordon Journal of chemical theory and computation 17 (2), 742-755, 2021 | 31 | 2021 |
| Kohn-sham density functional theory with complex, spin-restricted orbitals: Accessing a new class of densities without the symmetry dilemma J Lee, LW Bertels, DW Small, M Head-Gordon Physical Review Letters 123 (11), 113001, 2019 | 28 | 2019 |
| Gas phase formation of c-SiC3 molecules in the circumstellar envelope of carbon stars T Yang, L Bertels, BB Dangi, X Li, M Head-Gordon, RI Kaiser Proceedings of the National Academy of Sciences 116 (29), 14471-14478, 2019 | 21 | 2019 |
| Combined experimental and theoretical study on the formation of the elusive 2-methyl-1-silacycloprop-2-enylidene molecule under single collision conditions via reactions of the … T Yang, BB Dangi, P Maksyutenko, RI Kaiser, LW Bertels, ... The Journal of Physical Chemistry A 119 (50), 12562-12578, 2015 | 17 | 2015 |
| Exploring the limits of second-and third-order Møller–Plesset perturbation theories for noncovalent interactions: Revisiting MP2. 5 and assessing the importance of … M Loipersberger, LW Bertels, J Lee, M Head-Gordon Journal of chemical theory and computation 17 (9), 5582-5599, 2021 | 16 | 2021 |
| A benchmark dataset for Hydrogen Combustion X Guan, A Das, CJ Stein, F Heidar-Zadeh, L Bertels, M Liu, ... Scientific data 9 (1), 215, 2022 | 10 | 2022 |
| A combined experimental and theoretical study on the formation of the 2-methyl-1-silacycloprop-2-enylidene molecule via the crossed beam reactions of the silylidyne radical … T Yang, BB Dangi, RI Kaiser, LW Bertels, M Head-Gordon The Journal of Physical Chemistry A 120 (27), 4872-4883, 2016 | 8 | 2016 |
| Symmetry breaking slows convergence of the ADAPT Variational Quantum Eigensolver LW Bertels, HR Grimsley, SE Economou, E Barnes, NJ Mayhall Journal of Chemical Theory and Computation 18 (11), 6656-6669, 2022 | 6 | 2022 |
| Accurate prediction of diradical chemistry from a single-reference density-matrix method: Model application to the bicyclobutane to gauche-1, 3-butadiene isomerization LW Bertels, DA Mazziotti The Journal of Chemical Physics 141 (4), 2014 | 5 | 2014 |
| The role of symmetries in the ADAPT variational quantum eigensolver L Bertels, H Grimsley, S Economou, E Barnes, N Mayhall APS March Meeting Abstracts 2022, A01. 005, 2022 | | 2022 |
| 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 |
| Hydrogen-Oxygen Combustion: Data-Driven Generation of Quantum-Accurate Interatomic Potentials A Avila, L Bertels, I Mezic, M Head-Gordon Bulletin of the American Physical Society 65, 2020 | | 2020 |
| Explorations of Computational Approaches to Chemical Reactions LW Bertels University of California, Berkeley, 2020 | | 2020 |
| Computational study of the gas phase formation of c-SiC3 molecules in the circumstellar envelope of carbon stars L Bertels, T Yang, B Dangi, R Kaiser, M Head-Gordon ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019 | | 2019 |
| Unconventional Kohn-Sham theory: Implementation and application of complex-restricted and general orbital density functional theories L Bertels, M Head-Gordon ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 253, 2017 | | 2017 |
