Nathan Luehr
Affiliations: | 2010-2015 | Stanford University, Palo Alto, CA |
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Publications
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| Seritan S, Bannwarth C, Fales BS, et al. (2020) TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units. The Journal of Chemical Physics. 152: 224110 |
| Seritan S, Bannwarth C, Fales BS, et al. (2020) TeraChem : A graphical processing unit ‐accelerated electronic structure package for large‐scale ab initio molecular dynamics Wires Computational Molecular Science. 11 |
| Liu F, Luehr N, Kulik HJ, et al. (2015) Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models. Journal of Chemical Theory and Computation. 11: 3131-3144 |
| Luehr N, Jin AG, Martínez TJ. (2015) Ab Initio Interactive Molecular Dynamics on Graphical Processing Units (GPUs). Journal of Chemical Theory and Computation. 11: 4536-44 |
| Snyder JW, Hohenstein EG, Luehr N, et al. (2015) An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units. The Journal of Chemical Physics. 143: 154107 |
| Hohenstein EG, Bouduban ME, Song C, et al. (2015) Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units. The Journal of Chemical Physics. 143: 014111 |
| Hohenstein EG, Luehr N, Ufimtsev IS, et al. (2015) An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units. The Journal of Chemical Physics. 142: 224103 |
| Luehr N, Markland TE, Martínez TJ. (2014) Multiple time step integrators in ab initio molecular dynamics. The Journal of Chemical Physics. 140: 084116 |
| Titov AV, Ufimtsev IS, Luehr N, et al. (2013) Generating Efficient Quantum Chemistry Codes for Novel Architectures. Journal of Chemical Theory and Computation. 9: 213-21 |
| Kulik HJ, Luehr N, Ufimtsev IS, et al. (2012) Ab initio quantum chemistry for protein structures. The Journal of Physical Chemistry. B. 116: 12501-9 |