Jun Yang
Titel
Citeras av
Citeras av
År
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
22442014
The ab-initio density matrix renormalization group in practice
R Olivares-Amaya, W Hu, N Nakatani, S Sharma, J Yang, GKL Chan
The Journal of Chemical Physics 142 (3), 034102, 2015
2532015
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
2222014
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
1812012
Tensor factorizations of local second-order Møller–Plesset theory
J Yang, Y Kurashige, FR Manby, GKL Chan
The Journal of chemical physics 134 (4), 044123, 2011
1602011
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
1352005
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
902010
The orbital-specific virtual local triples correction: OSV-L (T)
M Schütz, J Yang, GKL Chan, FR Manby, HJ Werner
The Journal of chemical physics 138 (5), 054109, 2013
852013
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), 024109, 2020
822020
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
692017
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), 124106, 2012
572012
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
392006
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), 074102, 2009
262009
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
222019
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
192007
Structures and harmonic vibrational frequencies for excited states of diatomic molecules with CCSD (R12) and CCSD (F12) models
J Yang, C Hättig
The Journal of chemical physics 130 (12), 124101, 2009
182009
Evaluation of electronic correlation contributions for optical tensors of large systems using the incremental scheme
J Yang, M Dolg
Journal of Chemical Physics 127 (8), 84108-84108, 2007
142007
Recent Advances in Explicitly Correlated Coupled-Cluster Response Theory for Excited States and Optical Properties
J Yang, C Hättig
Zeitschrift für Physikalische Chemie 224 (3-4), 383-395, 2010
72010
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
62018
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
52020
Systemet kan inte utföra åtgärden just nu. Försök igen senare.
Artiklar 1–20