| Quantum-based molecular dynamics simulations using tensor cores J Finkelstein, JS Smith, SM Mniszewski, K Barros, CFA Negre, ... Journal of Chemical Theory and Computation 17 (10), 6180-6192, 2021 | 19 | 2021 |
| Quantum perturbation theory using tensor cores and a deep neural network J Finkelstein, EH Rubensson, SM Mniszewski, CFA Negre, ... Journal of chemical theory and computation 18 (7), 4255-4268, 2022 | 11 | 2022 |
| Mixed precision Fermi-operator expansion on tensor cores from a machine learning perspective J Finkelstein, JS Smith, SM Mniszewski, K Barros, CFA Negre, ... Journal of Chemical Theory and Computation 17 (4), 2256-2265, 2021 | 11 | 2021 |
| Comparison of modern Langevin integrators for simulations of coarse-grained polymer melts J Finkelstein, G Fiorin, B Seibold Molecular Physics 118 (6), e1649493, 2020 | 9 | 2020 |
| Bringing discrete-time Langevin splitting methods into agreement with thermodynamics J Finkelstein, C Cheng, G Fiorin, B Seibold, N Gronbech-Jensen The Journal of Chemical Physics, 2021 | 5 | 2021 |
| The challenge of stochastic Størmer–Verlet thermostats generating correct statistics J Finkelstein, C Cheng, G Fiorin, B Seibold, N Grønbech-Jensen The Journal of Chemical Physics 153 (13), 2020 | 5 | 2020 |
| Modeling drug absorption from the dermis after an injection Z Li, A Biswas, J Finkelstein, S Grein, Y Kapoor, M Milewski, G Queisser Journal of Pharmaceutical Sciences 110 (3), 1279-1291. e1, 2021 | 4 | 2021 |
| A fast, dense Chebyshev solver for electronic structure on GPUs J Finkelstein, CFA Negre, JL Fattebert The Journal of Chemical Physics 159 (10), 2023 | 2 | 2023 |
| Hybrid programming-model strategies for GPU offloading of electronic structure calculation kernels JL Fattebert, CFA Negre, J Finkelstein, J Mohd-Yusof, D Osei-Kuffuor, ... arXiv preprint arXiv:2401.13772, 2024 | | 2024 |
| A methodology to generate crystal-based molecular structures for atomistic simulations CFA Negre, A Alvarado, H Singh, J Finkelstein, E Martinez, R Perriot Journal of Physics: Condensed Matter 35 (22), 225001, 2023 | | 2023 |
| Next Generation Quantum Based Molecular Dynamics: Hybrid Performance Optimization CFA Negre, AM Niklasson, JD Finkelstein, ME Wall Los Alamos National Lab.(LANL), Los Alamos, NM (United States), 2023 | | 2023 |
| Quantum-based Molecular Dynamics using Deep Neural Networks and AI Hardware AM Niklasson, JD Finkelstein, CFA Negre Los Alamos National Lab.(LANL), Los Alamos, NM (United States), 2022 | | 2022 |
| Accurate Langevin Integration Methods for Coarse-grained Molecular Dynamics with Large Time Steps JD Finkelstein Temple University, 2020 | | 2020 |
Christian F. A. NegreLos Alamos National LaboratoryVerified email at lanl.gov
