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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
30102014
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
5592020
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
3592015
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
2772014
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
2152012
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
1852011
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
1562005
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
1152010
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
1062013
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
1052017
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
742012
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
522019
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
442022
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
432021
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
412006
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
322020
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
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
232020
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
212007
Red Phosphorus: An Elementary Semiconductor for Room-temperature NO2 Gas Sensing
Q Zhu, H Wang, J Yang, C Xie, D Zeng, N Zhao
ACS sensors 3 (12), 2629-2636, 2018
182018
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Artiklar 1–20