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Neil Qiang Su

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Journal Articles

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2017
[j5]
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Jun Chen, Neil Qiang Su, Xin Xu, Dong H. Zhang:
Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional. J. Comput. Chem. 38(27): 2326-2334 (2017)
2016
[j4]
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Yingdi Jin, Neil Qiang Su, Xin Xu, Hao Hu:
Self-consistent field for fragmented quantum mechanical model of large molecular systems. J. Comput. Chem. 37(3): 321-326 (2016)
2014
[j3]
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Tonghao Shen, Neil Qiang Su, Anan Wu, Xin Xu:
Perturbative treatment of anharmonic vibrational effects on bond distances: An extended langevin dynamics method. J. Comput. Chem. 35(6): 467-478 (2014)
2013
[j2]
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Neil Qiang Su, Igor Ying Zhang, Xin Xu:
Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment. J. Comput. Chem. 34(20): 1759-1774 (2013)
[j1]
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Neil Qiang Su, Igor Ying Zhang, Xin Xu:
Erratum: analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment. J. Comput. Chem. 34(27): 2398-2399 (2013)

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