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Tianyu Zhu
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Recent developments in the PySCF program package
Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ...
The Journal of chemical physics 153 (2), 2020
6172020
Thermally activated delayed fluorescence materials based on homoconjugation effect of donor–acceptor triptycenes
K Kawasumi, T Wu, T Zhu, HS Chae, T Van Voorhis, MA Baldo, ...
Journal of the American Chemical Society 137 (37), 11908-11911, 2015
3682015
π-Clamp-mediated cysteine conjugation
C Zhang, M Welborn, T Zhu, NJ Yang, MS Santos, T Van Voorhis, ...
Nature chemistry 8 (2), 120-128, 2016
2702016
Shorter Exciton Lifetimes via an External Heavy‐Atom Effect: Alleviating the Effects of Bimolecular Processes in Organic Light‐Emitting Diodes
M Einzinger, T Zhu, P de Silva, C Belger, TM Swager, T Van Voorhis, ...
Advanced Materials 29 (40), 1701987, 2017
972017
Extracting design principles for efficient thermally activated delayed fluorescence (TADF) from a simple four-state model
P de Silva, CA Kim, T Zhu, T Van Voorhis
Chemistry of materials 31 (17), 6995-7006, 2019
942019
Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory
ZH Cui, T Zhu, GKL Chan
Journal of Chemical Theory and Computation, 2019
932019
Prediction of excited-state energies and singlet–triplet gaps of charge-transfer states using a restricted open-shell Kohn–Sham approach
D Hait, T Zhu, DP McMahon, T Van Voorhis
Journal of chemical theory and computation 12 (7), 3353-3359, 2016
922016
Photoenzymatic Hydrogenation of Heteroaromatic Olefins using ‘Ene’‐Reductases with Photoredox Catalysts
Y Nakano, MJ Black, AJ Meichan, BA Sandoval, M Chung, ...
Angewandte Chemie International Edition, 2020
782020
Molecular design of deep blue thermally activated delayed fluorescence materials employing a homoconjugative triptycene scaffold and dihedral angle tuning
W Huang, M Einzinger, T Zhu, HS Chae, S Jeon, SG Ihn, M Sim, S Kim, ...
Chemistry of Materials 30 (5), 1462-1466, 2018
722018
Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems: Dynamical Mean-Field Theory
T Zhu, ZH Cui, GKL Chan
Journal of Chemical Theory and Computation, 2019
622019
Coupled-cluster impurity solvers for dynamical mean-field theory
T Zhu, CA Jimenez-Hoyos, J McClain, TC Berkelbach, GKL Chan
Physical Review B 100, 115154, 2019
582019
Ab Initio Full Cell for Correlated Materials
T Zhu, GKL Chan
Physical Review X 11 (2), 021006, 2021
562021
All-Electron Gaussian-Based G0W0 for Valence and Core Excitation Energies of Periodic Systems
T Zhu, GKL Chan
Journal of Chemical Theory and Computation 17 (2), 727-741, 2021
422021
Salt effect accelerates site-selective cysteine bioconjugation
P Dai, C Zhang, M Welborn, JJ Shepherd, T Zhu, T Van Voorhis, ...
ACS central science 2 (9), 637-646, 2016
422016
Large Increase in External Quantum Efficiency by Dihedral Angle Tuning in a Sky‐Blue Thermally Activated Delayed Fluorescence Emitter
W Huang, M Einzinger, A Maurano, T Zhu, J Tiepelt, C Yu, HS Chae, ...
Advanced Optical Materials 7 (20), 1900476, 2019
262019
Charge recombination in phosphorescent organic light-emitting diode host–guest systems through qm/mm simulations
T Zhu, T Van Voorhis
The Journal of Physical Chemistry C 120 (36), 19987-19994, 2016
232016
A structural and mechanistic study of π-clamp-mediated cysteine perfluoroarylation
P Dai, JK Williams, C Zhang, M Welborn, JJ Shepherd, T Zhu, ...
Scientific reports 7 (1), 7954, 2017
212017
Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond
H Zhai, HR Larsson, S Lee, ZH Cui, T Zhu, C Sun, L Peng, R Peng, K Liao, ...
The Journal of Chemical Physics 159 (23), 2023
202023
Understanding the Dipole Moment of Liquid Water from a Self-Attractive Hartree Decomposition
T Zhu, T Van Voorhis
The Journal of Physical Chemistry Letters 12, 6-12, 2020
182020
Many-electron expansion: A density functional hierarchy for strongly correlated systems
T Zhu, P de Silva, H van Aggelen, T Van Voorhis
Physical Review B 93 (20), 201108, 2016
182016
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