杨军
近期热点
资料介绍
个人简历
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 \研究领域
"""""On the unifying basis of quantum mechanics for almost all things近期论文
Nucleus-electron correlated density matrix functional theory T.-C. Ip, J. Yang* 2023 \r\rPerturbative downfolded configuration interaction method for large correlated molecules J. Li, J. Yang* 2023\r\rUnconventional 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 \r\rLow-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).\r\rWater 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).\r\rMetal-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).\r\rPhosphinous 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. \r\rDownfolded configuration interaction for chemically accurate electron correlation J. Li, J. Yang* J. Phys. Chem. Lett. 2022, 13, 10042-10047.\r\rExploring optimal multimode vibronic pathways in singlet fission of azaborine analogues of perylene R. Walia, J. Yang* Photochem. Photobiol. Sci. 2022, 21, 1689-1700.\r\rHighly 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.\r\rBonding properties of molecular cerium oxides tuned by the 4f-block from ab-initio perspective Z. Chen, J. Yang* J. Chem. Phys. 2022, 156, 211101. \r\rThird-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.\r\rNucleus-electron correlation revising molecular bonding fingerprints from the exact wavefunction factorization Z. Chen, J. Yang* J. Chem. Phys. 2021, 155, 104111.\r\rTowards 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.\r\rHarvesting 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.\r\rStrong 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.\r\rCross 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.\r\rRecent 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.\r\rCysteine/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.\r\rComplete 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.\r\rKinetically 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.\r\rRed 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.\r\rA 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.\r\rThe 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.\r\rAb 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.\r\rAdvances 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.\r\rThe 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.\r\rThe 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.\r\rOptimization 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.\r\rTensor 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.\r\rRecent advances in explicitly correlated coupled-cluster response theory for excited states and optical properties J. Yang, C. Hättig Z. Phys. Chem. 2010, 224, 383.\r\rQuasirelativistic 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.\r\rStructures 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.\r\rHighly 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.\r\rEvaluation of electronic correlation contributions for optical tensors of large systems using the incremental scheme J. Yang, M. Dolg J. Chem. Phys. 2007, 127, 084108.\r\rComputational investigation of the Bi lone-pairs in monoclinic bismuth triborate BiB3O6 J. Yang*, M. Dolg* Phys. Chem. Chem. Phys. 2007, 9, 2094.\r\r First-principles calculation of vibrational frequencies for monoclinic bismuth triborate BiB3O6 J. Yang*, M. Dolg Z. KRISTALLOGR 2007, 222, 449.\r\rPhase 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.\r\rFirst-principles electronic structure study of the monoclinic crystal bismuth triborate BiB3O6 J. Yang*, M. Dolg* J. Phys. Chem. B 2006, 110, 19254.\r\rValence 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.\r\rRecent 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. 相关热点
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