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B. Scott Fales - Publications

Affiliations: 
Chemistry Stanford University, Palo Alto, CA 
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20 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Hohenstein EG, Fales BS, Parrish RM, Martínez TJ. Rank-reduced coupled-cluster. III. Tensor hypercontraction of the doubles amplitudes. The Journal of Chemical Physics. 156: 054102. PMID 35135289 DOI: 10.1063/5.0077770  0.619
2020 Fedorov DA, Seritan S, Fales BS, Martínez TJ, Levine BG. PySpawn: Software for Nonadiabatic Quantum Molecular Dynamics. Journal of Chemical Theory and Computation. PMID 32687710 DOI: 10.1021/Acs.Jctc.0C00575  0.764
2020 Fales BS, Curtis ER, Johnson KG, Lahana D, Seritan S, Wang Y, Weir H, Martínez TJ, Hohenstein EG. Performance of Coupled-Cluster Singles and Doubles on Modern Stream Processing Architectures. Journal of Chemical Theory and Computation. PMID 32567305 DOI: 10.1021/Acs.Jctc.0C00336  0.602
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  0.765
2020 Fales BS, Martínez TJ. Fast transformations between configuration state function and Slater determinant bases for direct configuration interaction. The Journal of Chemical Physics. 152: 164111. PMID 32357800 DOI: 10.1063/5.0005155  0.633
2020 Fales BS, Martínez TJ. Efficient Treatment of Large Active Spaces through Multi-GPU Parallel Implementation of Direct Configuration Interaction. Journal of Chemical Theory and Computation. PMID 31995369 DOI: 10.1021/Acs.Jctc.9B01165  0.683
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  0.754
2019 Aldrich KE, Fales BS, Singh AK, Staples RJ, Levine BG, McCracken J, Smith MR, Odom AL. Electronic and Structural Comparisons between Iron(II/III) and Ruthenium(II/III) Imide Analogs. Inorganic Chemistry. PMID 31403782 DOI: 10.1021/Acs.Inorgchem.9B01672  0.677
2019 Levine BG, Esch MP, Fales BS, Hardwick DT, Peng WT, Shu Y. Conical Intersections at the Nanoscale: Molecular Ideas for Materials. Annual Review of Physical Chemistry. PMID 30633637 DOI: 10.1146/Annurev-Physchem-042018-052425  0.72
2018 Peng WT, Fales BS, Levine BG. Simulating Electron Dynamics of Complex Molecules with Time-Dependent Complete Active Space Configuration Interaction. Journal of Chemical Theory and Computation. PMID 29986143 DOI: 10.1021/Acs.Jctc.8B00381  0.757
2018 Fales BS, Seritan S, Settje NF, Levine BG, Koch H, Martínez TJ. Large Scale Electron Correlation Calculations: Rank-Reduced Full Configuration Interaction. Journal of Chemical Theory and Computation. PMID 29889519 DOI: 10.1021/Acs.Jctc.8B00382  0.774
2018 Peng WT, Fales BS, Shu Y, Levine BG. Dynamics of recombination conical intersection in a semiconductor nanocrystal. Chemical Science. 9: 681-687. PMID 29629136 DOI: 10.1039/C7Sc04221C  0.751
2017 Fales BS, Shu Y, Levine BG, Hohenstein EG. Complete active space configuration interaction from state-averaged configuration interaction singles natural orbitals: Analytic first derivatives and derivative coupling vectors. The Journal of Chemical Physics. 147: 094104. PMID 28886625 DOI: 10.1063/1.5000476  0.748
2017 Shu Y, Fales BS, Peng WT, Levine BG. Understanding Non-Radiative Recombination through Defect-Induced Conical Intersections. The Journal of Physical Chemistry Letters. PMID 28799771 DOI: 10.1021/Acs.Jpclett.7B01707  0.736
2017 Fales BS, Hohenstein EG, Levine BG. Robust and Efficient Spin Purification for Determinantal Configuration Interaction. Journal of Chemical Theory and Computation. PMID 28772070 DOI: 10.1021/Acs.Jctc.7B00466  0.715
2017 Ekanayake N, Nairat M, Kaderiya B, Feizollah P, Jochim B, Severt T, Berry B, Pandiri KR, Carnes KD, Pathak S, Rolles D, Rudenko A, Ben-Itzhak I, Mancuso CA, Fales BS, et al. Mechanisms and time-resolved dynamics for trihydrogen cation (H3(+)) formation from organic molecules in strong laser fields. Scientific Reports. 7: 4703. PMID 28680157 DOI: 10.1038/S41598-017-04666-W  0.682
2017 Snyder JW, Fales BS, Hohenstein EG, Levine BG, Martínez TJ. A direct-compatible formulation of the coupled perturbed complete active space self-consistent field equations on graphical processing units. The Journal of Chemical Physics. 146: 174113. PMID 28477593 DOI: 10.1063/1.4979844  0.765
2015 Fales BS, Levine BG. Nanoscale Multireference Quantum Chemistry: Full Configuration Interaction on Graphical Processing Units. Journal of Chemical Theory and Computation. 11: 4708-16. PMID 26574260 DOI: 10.1021/Acs.Jctc.5B00634  0.762
2015 Shu Y, Fales BS, Levine BG. Defect-Induced Conical Intersections Promote Nonradiative Recombination. Nano Letters. 15: 6247-53. PMID 26291975 DOI: 10.1021/Acs.Nanolett.5B02848  0.73
2015 Shu Y, Fales BS, Levine BG. Defect-Induced Conical Intersections Promote Nonradiative Recombination Nano Letters. 15: 6247-6253. DOI: 10.1021/acs.nanolett.5b02848  0.652
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