| Year |
Citation |
Score |
| 2023 |
Ai W, Su NQ, Fang WH. Short-range screened density matrix functional for proper descriptions of thermochemistry, thermochemical kinetics, nonbonded interactions, and singlet diradicals. The Journal of Chemical Physics. 159. PMID 37933778 DOI: 10.1063/5.0169234 |
0.458 |
|
| 2022 |
Mahler A, Williams J, Su NQ, Yang W. Localized orbital scaling correction for periodic systems. Physical Review. B. 106. PMID 37727592 DOI: 10.1103/physrevb.106.035147 |
0.588 |
|
| 2022 |
Yao YF, Zhang Z, Fang WH, Su NQ. Explicit-by-Implicit Treatment of Natural Orbital Occupations Using First- and Second-Order Optimization Algorithms: A Comparative Study. The Journal of Physical Chemistry. A. PMID 35950981 DOI: 10.1021/acs.jpca.2c02345 |
0.314 |
|
| 2022 |
Yu J, Su NQ, Yang W. Describing Chemical Reactivity with Frontier Molecular Orbitalets. Jacs Au. 2: 1383-1394. PMID 35783161 DOI: 10.1021/jacsau.2c00085 |
0.523 |
|
| 2022 |
Li J, Jin Y, Su NQ, Yang W. Combining localized orbital scaling correction and Bethe-Salpeter equation for accurate excitation energies. The Journal of Chemical Physics. 156: 154101. PMID 35459294 DOI: 10.1063/5.0087498 |
0.596 |
|
| 2022 |
Ai W, Fang WH, Su NQ. Functional-Based Description of Electronic Dynamic and Strong Correlation: Old Issues and New Insights. The Journal of Physical Chemistry Letters. 13: 1744-1751. PMID 35157451 DOI: 10.1021/acs.jpclett.2c00084 |
0.484 |
|
| 2022 |
Mei Y, Yu J, Chen Z, Su NQ, Yang W. LibSC: Library for Scaling Correction Methods in Density Functional Theory. Journal of Chemical Theory and Computation. 18: 840-850. PMID 35060732 DOI: 10.1021/acs.jctc.1c01058 |
0.526 |
|
| 2021 |
Su NQ, Xu X. Perturbation theory made efficient and effective for predictions of ionization potential and electron affinity. The Journal of Chemical Physics. 154: 174101. PMID 34241082 DOI: 10.1063/5.0047956 |
0.499 |
|
| 2021 |
Ai W, Fang WH, Su NQ. The Role of Range-Separated Correlation in Long-Range Corrected Hybrid Functionals. The Journal of Physical Chemistry Letters. 1207-1213. PMID 33482068 DOI: 10.1021/acs.jpclett.0c03621 |
0.325 |
|
| 2020 |
Jin Y, Su NQ, Chen Z, Yang W. Introductory lecture: when the density of the noninteracting reference system is not the density of the physical system in density functional theory. Faraday Discussions. PMID 33084699 DOI: 10.1039/D0Fd00102C |
0.603 |
|
| 2020 |
Jin Y, Ru X, Su NQ, Mei Y, Beratan DN, Zhang P, Yang W. Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections. The Journal of Physical Chemistry. B. PMID 32272019 DOI: 10.1021/Acs.Jpcb.0C03112 |
0.453 |
|
| 2020 |
Su NQ, Mahler A, Yang W. Preserving Symmetry and Degeneracy in the Localized Orbital Scaling Correction Approach. The Journal of Physical Chemistry Letters. PMID 32004430 DOI: 10.1021/Acs.Jpclett.9B03888 |
0.546 |
|
| 2019 |
Su NQ, Xu X. Insights into Direct Methods for Predictions of Ionization Potential and Electron Affinity in Density Functional Theory. The Journal of Physical Chemistry Letters. PMID 31059262 DOI: 10.1021/acs.jpclett.9b01052 |
0.513 |
|
| 2019 |
Jin Y, Su NQ, Yang W. Renormalized Singles Green's Function for Quasi-particle Calculations beyond the G W approximation. The Journal of Physical Chemistry Letters. PMID 30609900 DOI: 10.1021/Acs.Jpclett.8B03337 |
0.563 |
|
| 2018 |
Mei Y, Li C, Su NQ, Yang W. Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn-Sham Calculations. The Journal of Physical Chemistry. A. PMID 30589546 DOI: 10.1021/Acs.Jpca.8B10380 |
0.596 |
|
| 2018 |
Su NQ, Li C, Yang W. Describing strong correlation with fractional-spin correction in density functional theory. Proceedings of the National Academy of Sciences of the United States of America. PMID 30201706 DOI: 10.1073/Pnas.1807095115 |
0.569 |
|
| 2018 |
Su NQ, Zhu Z, Xu X. Doubly hybrid density functionals that correctly describe both density and energy for atoms. Proceedings of the National Academy of Sciences of the United States of America. PMID 29444857 DOI: 10.1073/pnas.1713047115 |
0.536 |
|
| 2018 |
Zhang X, Li XL, Reish ME, Zhang D, Su NQ, Gutierrez Vela Y, Moreno F, Yang W, Everitt HO, Liu J. Plasmon-Enhanced Catalysis: Distinguishing Thermal and Non-Thermal Effects. Nano Letters. PMID 29438619 DOI: 10.1021/Acs.Nanolett.7B04776 |
0.355 |
|
| 2017 |
Jin Y, Zhang D, Chen Z, Su NQ, Yang W. Generalized Optimized Effective Potential for Orbital Functionals and Self-Consistent Calculation of Random Phase Approximations. The Journal of Physical Chemistry Letters. PMID 28895734 DOI: 10.1021/Acs.Jpclett.7B02165 |
0.557 |
|
| 2017 |
Chen Z, Zhang D, Jin Y, Yang Y, Su NQ, Yang W. Multireference density functional theory with generalized auxiliary systems for ground and excited states. The Journal of Physical Chemistry Letters. PMID 28857560 DOI: 10.1021/Acs.Jpclett.7B01864 |
0.619 |
|
| 2017 |
Chen J, Su NQ, Xu X, Zhang DH. Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional. Journal of Computational Chemistry. PMID 28786211 DOI: 10.1002/Jcc.24886 |
0.525 |
|
| 2017 |
Zhang D, Su NQ, Yang W. Accurate Quasiparticle Spectra from the T-Matrix Self Energy and the Particle-Particle Random Phase Approximation. The Journal of Physical Chemistry Letters. PMID 28654275 DOI: 10.1021/Acs.Jpclett.7B01275 |
0.455 |
|
| 2017 |
Zhang X, Li X, Zhang D, Su NQ, Yang W, Everitt HO, Liu J. Product selectivity in plasmonic photocatalysis for carbon dioxide hydrogenation. Nature Communications. 8: 14542. PMID 28230100 DOI: 10.1038/Ncomms14542 |
0.404 |
|
| 2017 |
Su NQ, Xu X. Development of New Density Functional Approximations. Annual Review of Physical Chemistry. PMID 28226221 DOI: 10.1146/annurev-physchem-052516-044835 |
0.498 |
|
| 2017 |
Su NQ, Pernot P, Xu X, Savin A. When does a functional correctly describe both the structure and the energy of the transition state? Journal of Molecular Modeling. 23: 65. PMID 28185112 DOI: 10.1007/S00894-017-3229-8 |
0.449 |
|
| 2016 |
Su NQ, Xu X. Beyond energies: geometry predictions with the XYG3 type of doubly hybrid density functionals. Chemical Communications (Cambridge, England). PMID 27709155 DOI: 10.1039/c6cc04886b |
0.561 |
|
| 2016 |
Su NQ, Xu X. Second-order perturbation theory for fractional occupation systems: Applications to ionization potential and electron affinity calculations. Journal of Chemical Theory and Computation. PMID 27010405 DOI: 10.1021/acs.jctc.6b00197 |
0.434 |
|
| 2016 |
Bremond E, Savarese M, Su NQ, Pérez-Jiménez ÁJ, Xu X, Sancho-García JC, Adamo C. Benchmarking Density-Functionals on Structural Parameters of Small/Medium-Sized Organic Molecules. Journal of Chemical Theory and Computation. PMID 26730741 DOI: 10.1021/acs.jctc.5b01144 |
0.477 |
|
| 2015 |
Wykes M, Su NQ, Xu X, Adamo C, Sancho-García JC. Double Hybrid Functionals and the Π-System Bond Length Alternation Challenge: Rivaling Accuracy of Post-HF Methods. Journal of Chemical Theory and Computation. 11: 832-838. PMID 26579607 DOI: 10.1021/ct500986b |
0.505 |
|
| 2015 |
Jin Y, Su NQ, Xu X, Hu H. Self-consistent field for fragmented quantum mechanical model of large molecular systems. Journal of Computational Chemistry. PMID 26575414 DOI: 10.1002/jcc.24252 |
0.374 |
|
| 2015 |
Su NQ, Xu X. Integration Approach at the Second-Order Perturbation Theory: Applications to Ionization Potential and Electron Affinity Calculations. Journal of Chemical Theory and Computation. 11: 4677-88. PMID 26574258 DOI: 10.1021/acs.jctc.5b00591 |
0.37 |
|
| 2015 |
Su NQ, Chen J, Sun Z, Zhang DH, Xu X. H + H2 quantum dynamics using potential energy surfaces based on the XYG3 type of doubly hybrid density functionals: validation of the density functionals. The Journal of Chemical Physics. 142: 084107. PMID 25725712 DOI: 10.1063/1.4913196 |
0.507 |
|
| 2015 |
Su NQ, Xu X. Construction of a parameter-free doubly hybrid density functional from adiabatic connection. The Journal of Chemical Physics. 140: 18A512. PMID 24832320 DOI: 10.1063/1.4866457 |
0.514 |
|
| 2014 |
Su NQ, Xu X. Error accumulations in adhesive energies of dihydrogen molecular chains: performances of the XYG3 type of doubly hybrid density functionals. The Journal of Physical Chemistry. A. 119: 1590-9. PMID 25291433 DOI: 10.1021/jp507711t |
0.52 |
|
| 2014 |
Su NQ, Yang W, Mori-Sánchez P, Xu X. Fractional charge behavior and band gap predictions with the XYG3 type of doubly hybrid density functionals. The Journal of Physical Chemistry. A. 118: 9201-11. PMID 24844969 DOI: 10.1021/Jp5029992 |
0.612 |
|
| 2014 |
Su NQ, Adamo C, Xu X. A comparison of geometric parameters from PBE-based doubly hybrid density functionals PBE0-DH, PBE0-2, and xDH-PBE0. The Journal of Chemical Physics. 139: 174106. PMID 24206286 DOI: 10.1063/1.4827024 |
0.532 |
|
| 2013 |
Shen T, Su NQ, Wu A, Xu X. Perturbative treatment of anharmonic vibrational effects on bond distances: an extended Langevin dynamics method. Journal of Computational Chemistry. 35: 467-78. PMID 24375394 DOI: 10.1002/jcc.23516 |
0.351 |
|
| 2013 |
Su NQ, Zhang IY, Xu X. Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment. Journal of Computational Chemistry. 34: 1759-74. PMID 23681975 DOI: 10.1002/jcc.23312 |
0.694 |
|
| 2012 |
Zhang IY, Su NQ, Brémond ÉA, Adamo C, Xu X. Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0. The Journal of Chemical Physics. 136: 174103. PMID 22583206 DOI: 10.1063/1.3703893 |
0.684 |
|
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