top of page



J. Li, Y. Jin, J. Yu, W. Yang, and T. Zhu, "Accurate Excitation Energies of Point Defects from Fast Particle-Particle Random Approximation Calculations", J. Phys. Chem. Lett. 15, 2757-2764 (2024)


J. Lei and T. Zhu, "Impact of Potential and Active-Site Environment on Single-Iron-Atom Catalyzed Electrochemical CO2 Reduction from Accurate Quantum Many-Body Simulations", ACS Catal. 14, 3933-3942 (2024)


C. Venturella, C. Hillenbrand, J. Li, and T. Zhu, "Machine Learning Many-Body Green's Functions for Molecular Excitation Spectra", J. Chem. Theory Comput. 20, 143-154 (2024)


H. Zhai, H. R. Larsson, S. Lee, Z.-H. Cui, T. Zhu, 7 others, G. K.-L. Chan, "Block2: a comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond", J. Chem. Phys. 159, 234801 (2023)


J. Lei and T. Zhu, "Gaussian-based quasiparticle self-consistent GW for periodic systems", J. Chem. Phys. 157, 214114 (2022)


K. Laughon, J. M. Yu, T. Zhu, "Periodic Coupled-Cluster Green's Function for Photoemission Spectra of Realistic Solids", J. Phys. Chem. Lett. 13, 9122-9128 (2022)


T. Zhu and G. K.-L. Chan, “Ab initio Full Cell GW+DMFT for Correlated Materials”, Phys. Rev. X 11, 021006 (2021)


T. Zhu and G. K.-L. Chan, “All-Electron Gaussian-Based G0W0 for Valence and Core Excitation Energies of Periodic Systems”, J. Chem. Theory Comput. 17, 727-741 (2021)


T. Zhu and T. Van Voorhis, “Understanding the Dipole Moment of Liquid Water from a Self-Attractive Hartree Decomposition”, J. Phys. Chem. Lett. 12, 6-12 (2021)


Y. Nakano, M. J. Black, A. J. Meichan, 3 others, T. Zhu, and T. K. Hyster, “Photoenzymatic Hydrogenation of Heteroaromatic Olefins using ‘Ene’-Reductases with Photoredox Catalysts”, Angew. Chem. Int. Ed. 59, 10484-10488 (2020)


Q. Sun, X. Zhang, 42 others, T. Zhu, T. C. Berkelbach, S. Sharma, A. Y. Sokolov, and G. K.-L. Chan, “Recent developments in the PYSCF program package”, J. Chem. Phys. 153, 024109 (2020)


T. Zhu, T. Van Voorhis, and P. de Silva, “Charge transfer in molecular materials”, Handbook of Materials Modeling (Eds.: W. Andreoni, S. Yip), Springer, pp. 227-257 (2020)


T. Zhu, Z.-H. Cui, and G. K.-L. Chan, “Efficient Formulation of Ab initio Quantum Embedding in Periodic Systems: Dynamical Mean-Field Theory”, J. Chem. Theory Comput. 16, 141-153 (2020)


Z.-H. Cui, T. Zhu, and G. K.-L. Chan, “Efficient Implementation of Ab initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory”, J. Chem. Theory Comput. 16, 119-129 (2020)


T. Zhu, C. A. Jimenez-Hoyos, J McClain, T. C. Berkelbach, and G. K.-L. Chan, “Coupled-cluster impurity solvers for dynamical mean-field theory”, Phys. Rev. B 100, 115154 (2019)


W. Huang, M. Einzinger, A. Maurano, T. Zhu, 3 others, T. Van Voorhis, M. A. Baldo, and S. L. Buchwald, “Large increase in external quantum efficiency by dihedral angle tuning in a sky-blue thermally activated delayed fluorescence emitter”, Adv. Opt. Mater. 1900476 (2019)


T. Zhu and T. Van Voorhis, “Unravelling the fate of host excitons in host-guest phosphorescent organic light-emitting diodes”, J. Phys. Chem. C 123, 10311-10318 (2019)


P. de Silva, C. A. Kim, T. Zhu, and T. Van Voorhis, “Extracting design principles for efficient thermally activated delayed fluorescence (TADF) from a simple four-state model”, Chem. Mater. 31, 6995-7006 (2019)


T. Zhu, P. de Silva, and T. Van Voorhis, “Implementation of the many-pair expansion for systematically improving density functional calculations of molecules”, J. Chem. Theory Comput. 15, 1089-1101 (2019)


W. Huang, M. Einzinger, T. Zhu, 8 others, T. Van Voorhis, T. M. Swager, M. A. Baldo, S. L. Buchwald, “Molecular design of deep blue thermally activated delayed fluorescence materials employing a triptycene scaffold and dihedral angle tuning”, Chem. Mater. 5, 1462-1466 (2018)


T. Zhu, P. de Silva, and T. Van Voorhis, “Self-Attractive Hartree decomposition: Partitioning electron density into smooth localized fragments”, J. Chem. Theory Comput. 14, 92-103 (2018)


M. Einzinger, T. Zhu, P. de Silva, C. Belger, T. M. Swager, T. Van Voorhis, and M. A. Baldo, “Shorter exciton lifetime via an external heavy atom effect: Alleviating the effects of bimolecular processes in organic light emitting diodes”, Adv. Mater. 29, 1701987 (2017)


P. Dai, J. K. Williams, C. Zhang, M. Welborn, J. J. Shepherd, T. Zhu, T. Van Voorhis, M. Hong, and B. L. Pentelute, “A structural and mechanistic study of π-clamp-mediated cysteine perfluoroarylation”, Sci. Rep. 7, 7954 (2017)


P. de Silva, T. Zhu, and T. Van Voorhis, “Long-range interactions from the many-pair expansion: A different avenue to dispersion in DFT”, J. Chem. Phys. 146, 024111 (2017)


T. Zhu and T. Van Voorhis, “Charge recombination in phosphorescent organic light-emitting diode host-guest systems through QM/MM simulations”, J. Phys. Chem. C 120, 19987-19994 (2016)


D. Hait, T. Zhu, D. P. McMahon, and T. Van Voorhis, “Prediction of excited state energies and singlet-triplet gaps of charge-transfer states using a restricted open-shell Kohn-Sham approach”, J. Chem. Theory Comput. 12, 3353-3359 (2016)


P. Dai, C. Zhang, M. Welborn, J. Shepherd, T. Zhu, T. Van Voorhis, and B. L. Pentelute, “Salt effect accelerates site-selective cysteine bioconjugation”, ACS Cent. Sci. 2, 637-646 (2016)


T. Zhu, P. de Silva, H. van Aggelen, and T. Van Voorhis, “Many-electron expansion: A density functional hierarchy for strongly correlated systems”, Phys. Rev. B 93, 201108(R) (2016)


C. Zhang, M. Welborn, T. Zhu, N. J. Yang, M. S. Santos, T. Van Voorhis, and B. L. Pentelute, “π-Clamp-mediated cysteine conjugation”, Nat. Chem. 8, 120-128 (2016)


K. Kawasumi, T. Wu, T. Zhu, H. S. Chae, T. Van Voorhis, M. A. Baldo, and T. M. Swager, “Thermally activated delayed fluorescence materials based on homoconjugation effect of donor-acceptor triptycenes”, J. Am. Chem. Soc. 137, 11908–11911 (2015)

bottom of page