Yang Quantum Chemistry Laboratory @ HKU.Chem

Research Papers
23. Z.Y. Chen, J. Yang New nonadiabatic mean-field method for rigorously coupled electronic states with selected internal motion of nuclei, in preparation.

22. R.Y. Zhou, Q.J. Liang, J. Yang Explicit analytical gradients of the orbital-specific-virtual MP2 method for molecular dynamical properties, in preparation.

21. Q. Zhu, H. Wang, J. Yang, C.S. Xie, D.W. Zeng, N. Zhao Red phosphorus: an elementary semiconductor for room-temperature NO2 gas sensingACS Sensors, Nov. 20, 2018, publisehd online.

20. Q.M. Sun, J. Yang, G. K.-L. Chan A general second order complete active space self-consistent-field solver for large-scale systems, Chem. Phys. Lett. 2017, 683, 291-299.

19. R. Olivares-Amaya, W. Hu, N. Nakatani, S. Sharma, J. Yang, G. K.-L. Chan The ab-initio density matrix renormalization group in practice, J. Chem. Phys. 2015, 142, 034102.

18. J. Yang, W. Hu, D. Usvyat, D. Matthews, M. Schütz, G. K.-L. Chan, Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy, Science 2014, 345, 640-643.

17. G. K.-L Chan, J. Yang, S. Sharma Benchmark and exact calculations from molecules to crystals: 30 years since determinantal full CI, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 2014, 248

16. Y. Shao, Z. Gan, E. Epifanovsky, A. T. Gilbert, et al. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package, Molecular Physics 2014, 1-32.

15. M. Schütz, J. Yang, F. R. Manby, G. K.-L. Chan, H.-J. Werner, The orbital-specific virtual local triples correction: OSV-L(T), J. Chem. Phys. 2013, 138, 054109.

14. J. Yang, F. R. Manby, G. K.-L. Chan, H.-J. Werner, M. Schütz The Orbital-specific-virtual local coupled cluster singles and doubles method, J. Chem. Phys. 2012, 136, 144105.


13. Y. Kurashige, J. Yang, G. K.-L. Chan, F. R. Manby Optimization of orbital-specific virtuals in local Møller-Plesset perturbation theory, J. Chem. Phys. 2012, 136, 124106.


12. G. K.-L. Chan, S. Sharma, J. Yang, M. Watson Old problems: Multicentre transition metal chemistry, organic excited states, molecular crystal binding energies, and current limits of ab initio quantum methods, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 2012, 244

11. J. Yang, Y. Kurashige, F. R. Manby, G. K.-L. Chan Tensor factorizations of local second-order Møller-Plesset theory. J. Chem. Phys. 2011, 134, 044123.


10. J. Yang, C. Hättig Recent advances in explicitly correlated coupled-cluster response theory for excited states and optical properties, Z. Phys. Chem. 2010, 224, 383.


9. A. Weigand, X. Cao, J. Yang, M. Dolg, Quasirelativistic f-in-core pseudopotentials and core-polarization potentials for trivalent actinides and lanthanides: molecular test for trifluorides, Theor. Chem. Acc. 2010, 126, 117.


8. J. Yang, C. Hättig Structures and harmonic vibrational frequencies for excited states of diatomic molecules with CCSD(R12) and CCSD(F12) models, J. Chem. Phys. 2009, 130, 124101.


7. J. Yang, C. Hättig Highly accurate CCSD(R12) and CCSD(F12) optical response properties using standard triple-zeta basis sets, J. Chem. Phys. 2009, 131, 074102.


6. J. Yang, M. Dolg Evaluation of electronic correlation contributions for optical tensors of large systems using the incremental scheme, J. Chem. Phys. 2007, 127, 084108.


5. J. Yang, M. Dolg Computational investigation of the Bi lone-pairs in monoclinic bismuth triborate BiB3O6, Phys. Chem. Chem. Phys. 2007, 9, 2094.


4. ​J. Yang, M. Dolg First-principles calculation of vibrational frequencies for monoclinic bismuth triborate BiB3O6Z. KRISTALLOGR 2007, 222, 449.

3. J. Yang, M. Dolg Phase stabilities of monoclinic oxoborates LaB3O6 and GdB3O6 in C121 and I12/a1 phase - Energetics and chemical bonds derived from first-principles calculations, J. Solid State Chem. 2007, 180, 2763.


2. J. Yang, M. Dolg First-principles electronic structure study of the monoclinic crystal bismuth triborate BiB3O6, J. Phys. Chem. B 2006, 110, 19254.

1. J. Yang, M. Dolg Valence basis sets for lanthanide 4f-in-core pseudopotential adapted for crystal orbital ab initio calculations, Theor. Chem. Acc. 2005, 113, 212.
Book Chapters
1. J. Yang, C. Hättig. “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, Oldenbourg Wissenschaftsverlag, 2010, Volume 3.