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Very-Large-Scale GPU-Accelerated Nuclear Gradient of Time-Dependent Density Functional Theory with Tamm-Dancoff Approximation and Range-Separated Hybrid Functionals.
Kim I, Jeong D, Weisburn LP, Alexiu A, Van Voorhis T, Rhee YM, Son WJ, Kim HJ, Yim J, Kim S, Cho Y, Jang I, Lee S, Kim DS. Kim I, et al. Among authors: van voorhis t. J Chem Theory Comput. 2024 Oct 22;20(20):9018-9031. doi: 10.1021/acs.jctc.4c01003. Epub 2024 Oct 7. J Chem Theory Comput. 2024. PMID: 39373529
Triplet exciton dissociation in singlet exciton fission photovoltaics.
Jadhav PJ, Brown PR, Thompson N, Wunsch B, Mohanty A, Yost SR, Hontz E, Van Voorhis T, Bawendi MG, Bulović V, Baldo MA. Jadhav PJ, et al. Among authors: van voorhis t. Adv Mater. 2012 Dec 4;24(46):6169-74. doi: 10.1002/adma.201202397. Epub 2012 Sep 12. Adv Mater. 2012. PMID: 22968762
Singlet exciton fission photovoltaics.
Lee J, Jadhav P, Reusswig PD, Yost SR, Thompson NJ, Congreve DN, Hontz E, Van Voorhis T, Baldo MA. Lee J, et al. Among authors: van voorhis t. Acc Chem Res. 2013 Jun 18;46(6):1300-11. doi: 10.1021/ar300288e. Epub 2013 Apr 23. Acc Chem Res. 2013. PMID: 23611026
136 results