| Year |
Citation |
Score |
| 2020 |
Seritan S, Bannwarth C, Fales BS, Hohenstein EG, Kokkila-Schumacher SIL, Luehr N, Snyder JW, Song C, Titov AV, Ufimtsev IS, Martínez TJ. TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units. The Journal of Chemical Physics. 152: 224110. PMID 32534542 DOI: 10.1063/5.0007615 |
0.727 |
|
| 2020 |
Seritan S, Bannwarth C, Fales BS, Hohenstein EG, Isborn CM, Kokkila‐Schumacher SIL, Li X, Liu F, Luehr N, Snyder JW, Song C, Titov AV, Ufimtsev IS, Wang L, Martínez TJ. TeraChem
: A graphical processing unit
‐accelerated
electronic structure package for
large‐scale
ab initio molecular dynamics Wires Computational Molecular Science. 11. DOI: 10.1002/wcms.1494 |
0.706 |
|
| 2015 |
Liu F, Luehr N, Kulik HJ, Martínez TJ. Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models. Journal of Chemical Theory and Computation. 11: 3131-3144. PMID 26575750 DOI: 10.1021/Acs.Jctc.5B00370 |
0.708 |
|
| 2015 |
Luehr N, Jin AG, Martínez TJ. Ab Initio Interactive Molecular Dynamics on Graphical Processing Units (GPUs). Journal of Chemical Theory and Computation. 11: 4536-44. PMID 26574246 DOI: 10.1021/Acs.Jctc.5B00419 |
0.614 |
|
| 2015 |
Snyder JW, Hohenstein EG, Luehr N, Martínez TJ. 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. PMID 26493897 DOI: 10.1063/1.4932613 |
0.592 |
|
| 2015 |
Hohenstein EG, Bouduban ME, Song C, Luehr N, Ufimtsev IS, Martínez TJ. Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units. The Journal of Chemical Physics. 143: 014111. PMID 26156469 DOI: 10.1063/1.4923259 |
0.61 |
|
| 2015 |
Hohenstein EG, Luehr N, Ufimtsev IS, Martínez TJ. 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. PMID 26071697 DOI: 10.1063/1.4921956 |
0.57 |
|
| 2014 |
Luehr N, Markland TE, Martínez TJ. Multiple time step integrators in ab initio molecular dynamics. The Journal of Chemical Physics. 140: 084116. PMID 24588157 DOI: 10.1063/1.4866176 |
0.613 |
|
| 2013 |
Titov AV, Ufimtsev IS, Luehr N, Martinez TJ. Generating Efficient Quantum Chemistry Codes for Novel Architectures. Journal of Chemical Theory and Computation. 9: 213-21. PMID 26589024 DOI: 10.1021/Ct300321A |
0.57 |
|
| 2012 |
Kulik HJ, Luehr N, Ufimtsev IS, Martinez TJ. Ab initio quantum chemistry for protein structures. The Journal of Physical Chemistry. B. 116: 12501-9. PMID 22974088 DOI: 10.1021/Jp307741U |
0.682 |
|
| 2011 |
Luehr N, Ufimtsev IS, Martínez TJ. Dynamic Precision for Electron Repulsion Integral Evaluation on Graphical Processing Units (GPUs). Journal of Chemical Theory and Computation. 7: 949-54. PMID 26606344 DOI: 10.1021/Ct100701W |
0.661 |
|
| 2011 |
Isborn CM, Luehr N, Ufimtsev IS, Martínez TJ. Excited-State Electronic Structure with Configuration Interaction Singles and Tamm-Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units. Journal of Chemical Theory and Computation. 7: 1814-1823. PMID 21687784 DOI: 10.1021/Ct200030K |
0.702 |
|
| 2011 |
Ufimtsev IS, Luehr N, Martinez TJ. Charge transfer and polarization in solvated proteins from Ab initio molecular dynamics Journal of Physical Chemistry Letters. 2: 1789-1793. DOI: 10.1021/Jz200697C |
0.596 |
|
| 2011 |
Luehr N, Ufimtsev I, Martinez T. Dynamical quadrature grids: Applications in density functional calculations Gpu Computing Gems Emerald Edition. 35-42. DOI: 10.1016/B978-0-12-384988-5.00003-6 |
0.517 |
|
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