[48] Philipp Pracht, Fabian Bohle, and Stefan Grimme. Automated exploration of the low-energy chemical space with fast quantum chemical methods. Phys. Chem. Chem. Phys., 22:7169-7192, 2020.
[49] Philipp Pracht and Stefan Grimme. Conformer-Rotamer Ensemble Sampling Tool. https://github.com/grimme-lab/crest, May 2020.
[50] Sebastian Spicher and Stefan Grimme. Efficient computation of free energy contributions for association reactions of large molecules. The Journal of Physical Chemistry Letters, 11(16):6606-6611, 2020. PMID: 32787231.
[51] Philipp Pracht, David F. Grant, and Stefan Grimme. Comprehensive assessment of gfn tight-binding and composite density functional theory methods for calculating gas-phase infrared spectra. Journal of Chemical Theory and Computation, 16(11):7044-7060, 2020. PMID: 33054183.
[52] Sebastian Spicher and Stefan Grimme. Robust atomistic modeling of materials, organometallic, and biochemical systems. Angewandte Chemie International Edition, 59(36):15665-15673, 2020.
[53] Stefan Grimme, Christoph Bannwarth, and Philip Shushkov. A robust and accurate tight-binding quantum chemical method for structures, vibrational frequencies, and noncovalent interactions of large molecular systems parametrized for all spd-block elements (z = 1–86). Journal of Chemical Theory and Computation, 13(5):1989–2009, 2017. PMID: 28418654.
[54] Christoph Bannwarth, Sebastian Ehlert, and Stefan Grimme. GFN2-xTB—An accurate and broadly parametrized self-consistent tight-binding quantum chemical method with multipole electrostatics and density-dependent dispersion contributions. Journal of Chemical Theory and Computation, 15(3):1652-1671, March 2019.
[55] Michael Y. Wong and Eli Zysman-Colman. Purely organic thermally activated delayed fluorescence materials for organic light-emitting diodes. Advanced Materials, 29(22):1605444, 2017.
[56] Zhiyong Yang, Zhu Mao, Zongliang Xie, Yi Zhang, Siwei Liu, Juan Zhao, Jiarui Xu, Zhenguo Chi, and Matthew P. Aldred. Recent advances in organic thermally activated delayed fluorescence materials. Chem. Soc. Rev., 46:915-1016, 2017.
[57] Yuchao Liu, Chensen Li, Zhongjie Ren, Shouke Yan, and Martin R Bryce. All-organic thermally activated delayed fluorescence materials for organic light-emitting diodes. Nature Reviews Materials, 3(4):1–20, 2018.
[58] AkshitKumar Nigam, Robert Pollice, Pascal Friederich, and Alan Aspuru-Guzik. Artificial design of organic emitters via a genetic algorithm enhanced by a deep neural network. ChemRxiv, 2023.
[59] Robert Pollice, Benjamin Ding, and Alán Aspuru-Guzik. Rational design of organic molecules with inverted gaps between first excited singlet and triplet. *ChemRxiv*, 2023.
[60] Hiroki Uoyama, Kenichi Goushi, Katsuyuki Shizu, Hiroko Nomura, and Chihaya Adachi. Highly efficient organic light-emitting diodes from delayed fluorescence. Nature, 492(7428):234-238, 2012.
[61] Rafael Gómez-Bombarelli, Jorge Aguilera-Iparraguirre, Timothy D Hirzel, David Duvenaud, Dougal Maclaurin, Martin A Blood-Forsythe, Hyun Sik Chae, Markus Einzinger, Dong-Gwang Ha, Tony Wu, et al. Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach. Nature materials, 15(10):1120-1127, 2016.
[62] Lorenz C Blum and Jean-Louis Reymond. 970 million druglike small molecules for virtual screening in the chemical universe database gdb-13. Journal of the American Chemical Society, 131(25):8732-8733, 2009.