| 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 | 3237 | 2014 |
| 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 | 897 | 2020 |
| 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 | 403 | 2015 |
| 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 | 291 | 2014 |
| 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 | 222 | 2012 |
| 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 | 206 | 2011 |
| 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 | 163 | 2005 |
| 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 | 120 | 2017 |
| 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 | 119 | 2010 |
| 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 | 112 | 2013 |
| 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 | 79 | 2022 |
| 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 | 78 | 2012 |
| 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 | 67 | 2021 |
| 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 | 54 | 2019 |
| 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 | 42 | 2006 |
| 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 | 40 | 2020 |
| 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 | 33 | 2020 |
| Metal–Organic Framework Supported Copper Photoredox Catalysts for Iminyl Radical‐Mediated Reactions B Ma, Q Xia, D Wang, JK Jin, Z Li, QJ Liang, MY Sun, D Liu, LJ Liu, ... Angewandte Chemie International Edition 62 (21), e202300233, 2023 | 28 | 2023 |
| 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 | 26 | 2009 |
| 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 | 25 | 2023 |
Garnet Kin-Lic ChanDivision of Chemistry and Chemical Engineering, California Institute of TechnologyVerifisert e-postadresse på caltech.edu