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Jun Yang
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Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, et al
Molecular Physics, 1-32, 2014
31672014
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
7492020
The ab-initio density matrix renormalization group in practice
R Olivares-Amaya, W Hu, N Nakatani, S Sharma, J Yang, GK Chan
The Journal of chemical physics 142 (3), 2015
3832015
Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy
J Yang, W Hu, D Usvyat, D Matthews, M Schütz, GKL Chan
Science 345 (6197), 640-643, 2014
2852014
The orbital-specific-virtual local coupled cluster singles and doubles method
J Yang, GKL Chan, FR Manby, M Schu¨ tz, HJ Werner
Journal of Chemical Physics 136 (14), 144105, 2012
2182012
Tensor factorizations of local second-order Møller–Plesset theory
J Yang, Y Kurashige, FR Manby, GKL Chan
The Journal of chemical physics 134 (4), 2011
1922011
Valence basis sets for lanthanide 4f-in-core pseudopotentials adapted for crystal orbital ab initio calculations
J Yang, M Dolg
Theoretical Chemistry Accounts: Theory, Computation, and Modeling …, 2005
1582005
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
Theoretical Chemistry Accounts: Theory, Computation, and Modeling …, 2010
1182010
A general second order complete active space self-consistent-field solver for large-scale systems
Q Sun, J Yang, GKL Chan
Chemical Physics Letters 683, 291-299, 2017
1132017
The orbital-specific virtual local triples correction: OSV-L (T)
M Schütz, J Yang, GK Chan, FR Manby, HJ Werner
The Journal of Chemical Physics 138 (5), 2013
1102013
Optimization of orbital-specific virtuals in local Møller-Plesset perturbation theory
Y Kurashige, J Yang, GKL Chan, FR Manby
The Journal of Chemical Physics 136 (12), 2012
762012
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 …
R Tang, S Xu, TL Lam, G Cheng, L Du, Q Wan, J Yang, FF Hung, KH Low, ...
Angewandte Chemie 61 (33), e202203982, 2022
692022
Strong metal–metal Pauli repulsion leads to repulsive metallophilicity in closed-shell d8 and d10 organometallic complexes
Q Wan, J Yang, WP To, CM Che
Proceedings of the National Academy of Sciences 118 (1), e2019265118, 2021
612021
Kinetically Controlled Self-Assembly of Phosphorescent AuIII Aggregates and Ligand-to-Metal–Metal Charge Transfer Excited State: A Combined Spectroscopic …
Q Wan, J Xia, W Lu, J Yang, CM Che
Journal of the American Chemical Society 141 (29), 11572-11582, 2019
532019
First-principles electronic structure study of the monoclinic crystal bismuth triborate BiB3O6
J Yang, M Dolg
The Journal of Physical Chemistry B 110 (39), 19254-19263, 2006
422006
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
Angewandte Chemie 59 (31), 12741-12745, 2020
382020
Cross dehydrogenative C–O coupling catalysed by a catenane-coordinated copper (I)
L Zhu, J Li, J Yang, HY Au-Yeung
Chemical Science 11, 13008-13014, 2020
302020
Highly accurate CCSD (R12) and CCSD (F12) optical response properties using standard triple-ζ basis sets
J Yang, C Hättig
The Journal of chemical physics 131 (7), 2009
262009
Computational investigation of the Bi lone-pairs in monoclinic bismuth triborate BiB3O6
J Yang, M Dolg
Phys. Chem. Chem. Phys. 9 (17), 2094-2102, 2007
232007
Water Charge Transfer Accelerates Criegee Intermediate Reaction with H2O–Radical Anion at the Aqueous Interface
Q Liang, C Zhu, J Yang
Journal of the American Chemical Society 145 (18), 10159-10166, 2023
222023
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