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· publication by Schrödinger author
Acceptor–Donor–Acceptor-Type Orange–Red Thermally Activated Delayed Fluorescence Materials Realizing External Quantum Efficiency Over 30% with Low Efficiency Roll-Off
Durai Karthik, Young Hun Jung, Hyuna Lee, Soonjae Hwang, Bo-Min Seo, Jun-Yun Kim, Chang Wook Han, Jang Hyuk Kwon
Advanced Materials, 2021, 33(18)View
Materials Science
Mechanistic Study of Metal–Ligand Cooperativity in Mn(II)-Catalyzed Hydroborations: Hemilabile SNS Ligand Enables Metal Hydride-Free Reaction Pathway
Matthew R. Elsby, Mina Son, Changjin Oh, Jessica Martin, Mu-Hyun Baik, and R. Tom Baker
ACS Catalysis, 2021, 11(15), 9043-9051View
Materials Science
·Highly efficient implementation of the analytical gradients of pseudospectral time-dependent density functional theory
Yixiang Cao, Mathew D. Halls, and Richard A. Friesner
The Journal of Chemical Physics, 2021, 155View
Materials Science
Efficiency enhancement in orange red thermally activated delayed fluorescence OLEDs by using a rigid di-indolocarbazole donor moiety
Jee Hyun Maeng, Ramanaskanda Braveenth, Young Hun Jung, Soon Jae Hwang, Hyuna Lee, Hye Li Min, Jun Yun Kim, Chang Wook Han, Jang Hyuk Kwon
Dyes and Pigments, 2021, 194View
Materials Science
Realization of Flexible Ultraviolet Organic Light-Emitting Diodes: Key Design Issues
Donggyun Lee, Jaehyeok Park, Woochan Lee, Hyung Suk Kim, Prof. Seunghyup Yoo
Advanced Photonics Research, 2021, 2(9)View
Materials Science
·From computer-aided drug discovery to computer-driven drug discovery
Leah Frye, Sathesh Bhat, Karen Akinsanya, Robert Abel
Drug Discovery Today: Technologies, 2021, 39, 111-117View
Small Molecule Drug Discovery
CN-substituted ortho-terphenyl core based high triplet energy bipolar host materials for stable and efficient blue TADF devices
Lee, H.; Park, J.H.; Yang, K.J.; Hwang, S.J.; Braveenth, R.; HA, T.H.; Han, M.I.; Lee, C.W.; Kwon, J.H.
2021View
Materials Science
Thermal Atomic Layer Etching of Aluminum Oxide (Al2O3) Using Sequential Exposures of Niobium Pentafluoride (NbF5) and Carbon Tetrachloride (CCl4): A Combined Experimental and Density Functional Theory Study of the Etch Mechanism
Varun Sharma, Simon D. Elliott, Tom Blomberg, Suvi Haukka, Michael E. Givens, Marko Tuominen, and Mikko Ritala
Chemistry of Materials, 2021, 33 (8), 2883-2893View
Materials Science
Computational Investigations of the Lithium Superoxide Dimer Rearrangement on Noisy Quantum Devices
Gao, Q.; Nakamura, H.; Gujarati, T.P.; Jones, G.O.; Rice, J.E.; Wood, S.P.; Pistoia, M.; Garcia, J.M.; Yamamoto, N.
J. Phys. Chem. A, 2021, 125(9), 1827–1836View
Materials Science
A quantitative evaluation of computational methods to accelerate the study of alloxazine-derived electroactive compounds for energy storage
Zhang, Q., Khetan, A., Er, S.
Sci Rep, 2021, 11, 4089View
Materials Science
TD-DFT and Experimental Methods for Unraveling the Energy Distribution of Charge-Transfer Triplet/Singlet States of a TADF Molecule in a Frozen Matrix
Woo, S-J.; Kim, J-J.
J. Phys. Chem. A, 2021, 125(5), 1234–1242View
Materials Science
Highly Efficient Deep Blue Phosphorescent OLEDs Based on Tetradentate Pt(II) Complexes Containing Adamantyl Spacer Groups
Huh, J-S.; Sung, M.J.; Kwon, S-K.; Kim, Y-H.; Kim, J-J.
Advanced Functional Materials, 2021, 31(23)View