杨军 - 香港大学

个人简介

Before joining HKU as Assistant Professor, Jun was postdoc and later lecturer in the department of chemistry at Princeton University, where he worked on many-body quantum chemistry methods with high predictive power with Prof. Garnet Chan. Before moving to USA, Jun spent five years in Germany for its long tradition of excellence in quantum chemistry, where he pursued his deep interests in electronic structure theory. He earned Ph.D. in theoretical chemistry with honor at University of Cologne with Prof. Michael Dolg under a graduate fellowship of German Science Foundation (DFG). Following graduation, Jun received DFG research fellowship to join the Priority Program "Modern and Universal First-principles Methods for Many-electron Systems in Chemistry and Physics" with Prof. Christof Hättig at Ruhr University Bochum. Jun has BSc./MSc. at Peking University.

研究领域

On the unifying basis of quantum mechanics for almost all things, the Yang research group uses theoretical and computational quantum chemistry tools for studying problems in diverse chemistry disciplines where we are interested in discovering how electrons move around and cooperate with surroundings and light in molecules and materials. We look at phenomena in inorganic (transition metal compounds) and organic chemistry (conjugated polymer), solar materials (photovoltaic or optoelectronic materials), as well as pharmaceutical sciences (drug molecular crystals). An important challenge common to many of these systems is the quantum mechanical nature of electronic and nuclear many-body motions across vast length and time scales. To this end, we therefore develop and use scalable emerging electronic structure and dynamics computational methods to simulate molecular and materials systems in complex environment. Specific research themes include various topics in the following. New scalable electronic structure methods for excited states of complex system Modeling excitons in light-harvesting systems Light-driven molecular transformation Organic molecular materials: energy modeling, structure and polymorphism

近期论文

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Nucleus-electron correlated density matrix functional theory T.-C. Ip, J. Yang* 2023 Perturbative downfolded configuration interaction method for large correlated molecules J. Li, J. Yang* 2023 Unconventional spin-orbit coupling from ligand vibrations promotes femtosecond intersystem crossing in N-heterocyclic carbene PtII complexes Z. Chen∥, C. Yang∥, C. Ma, G. Cheng, W.-P. Ng, K. Li, K.-H. Low, Q. Wan, C.-M. Che*, J. Yang* 2023 Low-data deep quantum chemical learning for accurate MP2 and coupled-cluster correlations W.-P. Ng∥, Q. Liang∥, J. Yang* 2023 (∥: equal contribution, to be submitted). Water charge transfer accelerates Criegee intermediate reaction with H2O- radical anion at the aqueous interface Q. Liang, C. Zhu, J. Yang* J. Am. Chem. Soc. 2023 doi: 10.1021/jacs.3c00734 (ASAP). Metal-organic framework supported copper photoredox catalysts for iminyl radical-mediated reactions B. Ma, Q. Xia, D. Wang, J.-K. Jin, Z. Li, Q. Liang, M.-Y. Sun, D. Liu, L.-J. Liu, H.-X. Shu, J. Yang, D. Li, J. He Angew. Chem. Int. Ed. 2023, e202300233 (ASAP). Phosphinous acid-phosphinito tetra-Icosahedral Au52 nanoclusters for electrocatalytic oxygen reduction S. Zhuang∥, D. Chen∥, W.-P. Ng∥, D. Liu, L.-J. Liu, M.-Y. Sun, T. Nawaz, X. Wu, Y. Zhang, Z. Li, Y.-L. Huang, J. Yang*, J. Yang*, J. He* JACS Au 2022, 2, 2617-2626. Downfolded configuration interaction for chemically accurate electron correlation J. Li, J. Yang* J. Phys. Chem. Lett. 2022, 13, 10042-10047. Exploring optimal multimode vibronic pathways in singlet fission of azaborine analogues of perylene R. Walia, J. Yang* Photochem. Photobiol. Sci. 2022, 21, 1689-1700. Highly Robust Cu(I)-TADF Emitters for Vacuum-deposited OLEDs with Luminance up to 222,200 cdm-2 and Device Lifetimes (LT90) up to 1,300 hours at an Initial Luminance of 1,000 cdm-2 R. Tang, S. Xu, T.-L. Lam, G. Cheng, L. Du, Q. Wan, J. Yang, F.-F. Hung, K.-H. Low, D. L. Phillips, C.-M. Che Angew. Chem. Int. Ed. 2022, 61, e202203982. Bonding properties of molecular cerium oxides tuned by the 4f-block from ab-initio perspective Z. Chen, J. Yang* J. Chem. Phys. 2022, 156, 211101. Third-order many-body expansion of OSV-MP2 wave function for low-order scaling analytical gradient computation Q. Liang, J. Yang* J. Chem. Theory Comput. 2021, 17, 6841-6860. Nucleus-electron correlation revising molecular bonding fingerprints from the exact wavefunction factorization Z. Chen, J. Yang* J. Chem. Phys. 2021, 155, 104111. Towards multistate multimode landscapes in singlet fission of pentacene: the dual role of charge-transfer states R. Walia, Z. Deng, J. Yang* Chem. Sci. 2021, 12, 12928-12938. Harvesting more energetic photoexcited electrons from closely packed gold nanoparticles K.-M. Ng*, S.-K.M. Lai, Z.Y.Chen, Y.-H. Cheng, H.-W Tang, W. Huang, Y .Su, J. Yang* J. Am. Soc. Mass Spectrom. 2021, 32, 815-824. Strong metal-metal Pauli repulsion leads to repulsive metallophilicity in closed-shell d8 and d10 organometallic complexes Q. Wan*, J. Yang*, W.P. To, C.-M. Che* Proc. Natl. Acad. Sci. U.S.A. 2021, 118, e2019265118. Cross dehydrogenative C-O coupling catalysed by a catenane-cooridbnated copper(I) L. Zhu, J. Li, J. Yang, H.-Y. Au-Yeung Chem. Sci. 2020, 11, 13008-13014. Recent developments in the PySCF program package Q. Sun, X. Zhang, S. Banerjee, P. Bao, M. Barbry, N. S. Blunt, N. A. Bogdanov, G. H. Booth, J. Chen, Z. Cui, J. J. Eriksen, Y. Gao, S. Guo, J. Hermann, M. R. Hermes, K. Koh, P. Koval, S. Lehtola, Z. Li, J. Liu, N. Mardirossian, J. D. McClain, M. Motta, B. Mussard, H. Q. Pham, A. Pulkin, W. Purwanto, P. J. Robinson, E. Ronca, E. Sayfutyarova, M. Scheurer, H. F. Schurkus, J. E. T. Smith, C. Sun, S. Sun, S. Upadhyay, L. K. Wagner, X. Wang, A. White, J. D. Whitfield, M. J. Williamson, S. Wouters, J. Yang, J. M. Yu, T. Zhu, T. C. Berkelbach, S. Sharma, A. Yu. Sokolov, G. K.-L. Chan J. Chem. Phys. 2020, 153, 024109. Cysteine/Penicillamine ligation independent of terminal steric demands for chemical protein synthesis Y. Tan, J. Li, K. Jin, J. Liu, Z. Chen, J. Yang, X. Li Angew. Chem. Int. Ed. 2020, 132, 12841-12845. Complete OSV-MP2 analytical gradient theory for molecular structure and dynamics simulations R. Zhou∥, Q. Liang∥, J. Yang* J. Chem. Theory Comput. 2020, 16, 196-210. Kinetically controlled self-assembly of phosphorescent AuIII aggregates and ligand-to-metal-metal charge transfer excited state: a combined spectroscopic and DFT/TDDFT study Q. Wan, J. Xia, W. Lu, J. Yang, C.-M. Che J. Am. Chem. Soc. 2019, 141, 11572-11582. Red phosphorus: an elementary semiconductor for room-temperature NO2 gas sensing Q. Zhu, H. Wang, J. Yang, C.S. Xie, D.W. Zeng, N. Zhao ACS Sensors 2018, 3, 2629-2636. A general second order complete active space self-consistent-field solver for large-scale systems Q. Sun, J. Yang, G. K.-L. Chan Chem. Phys. Lett. 2017, 683, 291-299. The ab-initio density matrix renormalization group in practice R. Olivares-Amaya, W. Hu, N. Nakatani, S. Sharma, J. Yang, G. K.-L. Chan J. Chem. Phys. 2015, 142, 034102. Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy J. Yang, W. Hu, D. Usvyat, D. Matthews, M. Schütz, G. K.-L. Chan Science 2014, 345, 640-643. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y. Shao, Z. Gan, E. Epifanovsky, A. T. Gilbert, et al. Molecular Physics 2014, 1-32. The orbital-specific virtual local triples correction: OSV-L(T) M. Schütz*, J. Yang*, F. R. Manby*, G. K.-L. Chan*, H.-J. Werner* J. Chem. Phys. 2013, 138, 054109. The orbital-specific-virtual local coupled cluster singles and doubles method J. Yang*, F. R. Manby*, G. K.-L. Chan*, H.-J. Werner*, M. Schütz* J. Chem. Phys. 2012, 136, 144105. Optimization of orbital-specific virtuals in local Møller-Plesset perturbation theory Y. Kurashige, J. Yang, G. K.-L. Chan, F. R. Manby J. Chem. Phys. 2012, 136, 124106. Tensor factorizations of local second-order Møller-Plesset theory J. Yang*, Y. Kurashige*, F. R. Manby*, G. K.-L. Chan* J. Chem. Phys. 2011, 134, 044123. Recent advances in explicitly correlated coupled-cluster response theory for excited states and optical properties J. Yang, C. Hättig Z. Phys. Chem. 2010, 224, 383. Quasirelativistic f-in-core pseudopotentials and core-polarization potentials for trivalent actinides and lanthanides: molecular test for trifluorides A. Weigand, X. Cao, J. Yang, M. Dolg Theor. Chem. Acc. 2010, 126, 117. Structures and harmonic vibrational frequencies for excited states of diatomic molecules with CCSD(R12) and CCSD(F12) models J. Yang*, C. Hättig* J. Chem. Phys. 2009, 130, 124101. Highly accurate CCSD(R12) and CCSD(F12) optical response properties using standard triple-zeta basis sets J. Yang*, C. Hättig* J. Chem. Phys. 2009, 131, 074102. Evaluation of electronic correlation contributions for optical tensors of large systems using the incremental scheme J. Yang, M. Dolg J. Chem. Phys. 2007, 127, 084108. Computational investigation of the Bi lone-pairs in monoclinic bismuth triborate BiB3O6 J. Yang*, M. Dolg* Phys. Chem. Chem. Phys. 2007, 9, 2094. First-principles calculation of vibrational frequencies for monoclinic bismuth triborate BiB3O6 J. Yang*, M. Dolg Z. KRISTALLOGR 2007, 222, 449. Phase stabilities of monoclinic oxoborates LaB3O6 and GdB3O6 in C121 and I12/a1 phase - Energetics and chemical bonds derived from first-principles calculations J. Yang*, M. Dolg J. Solid State Chem. 2007, 180, 2763. First-principles electronic structure study of the monoclinic crystal bismuth triborate BiB3O6 J. Yang*, M. Dolg* J. Phys. Chem. B 2006, 110, 19254. Valence basis sets for lanthanide 4f-in-core pseudopotential adapted for crystal orbital ab initio calculations J. Yang*, M. Dolg Theor. Chem. Acc. 2005, 113, 212. Recent advances in explicitly correlated coupled-cluster response theory for excited states and optical properties. In: Progress in Physical Chemistry: Modern and Universal First-principles Methods for Many-electron Systems in Chemistry and Physics J. Yang, C. Hättig Oldenbourg Wissenschaftsverlag, 2010, Volume 3.