Improving the accuracy of low level quantum chemical calculation for absorption energies: the genetic algorithm and neural network approach

Ting Gao; Li-Li Shi; Hai-Bin Li; Shan-Shan Zhao; Hui Li; Shi-Ling Sun; Zhong-Min Su; Ying-Hua Lu

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2009, 11(25): 5124-5129.

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An Effective Method for Accurate Prediction of the First Hyperpolarizability of Alkalides

Jia-Nan Wang^*; Hong-Liang Xu; Shi-Ling Sun; Ting Gao; Hong-Zhi Li; Hui Li; Zhong-Min Su

Journal of Computational Chemistry, 2012, 33(2): 231-236.

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Improving the Accuracy of Density Functional Theory (DFT) Calculation for Homolysis Bond Dissociation Energies of Y-NO Bond: Generalized Regression Neural Network Based on Grey Relational Analysis and Principal Component Analysis

Hong Zhi Li; Wei Tao; Ting Gao; Hui Li; Ying Hua Lu^*; Zhong Min Su^*

International Journal of Molecular Sciences, 2011, 12(4): 2242-2261.

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An accurate density functional theory calculation for electronic excitation energies: The least-squares support vector machine

Ting Gao; Shi-Ling Sun; Li-Li Shi; Hui Li; Hong-Zhi Li; Zhong-Min Su; Ying-Hua Lu

JOURNAL OF CHEMICAL PHYSICS, 2009, 130(18): 184104.

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Improving the Accuracy of DFT Calculation for Homolysis Bond Dissociation Energies of Y-NO Bond via Back Propagation Neural Network Based on Mean Impact Value

Hong-Zhi Li; Wei Tao; Ting Gao; Hui Li; Ying-Hua Lu^*; Zhong-Min Su^*

Chemical Journal of Chinese Universities, 2012, 33(2): 346-352.

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A Promising Tool to Achieve Chemical Accuracy for Density Functional Theory Calculations on Y-NO Homolysis Bond Dissociation Energies

Hong Zhi Li; Li Hong Hu; Wei Tao; Ting Gao; Hui Li; Ying Hua Lu^*; Zhong Min Su

International Journal of Molecular Sciences, 2012, 13(7): 8051-8070.

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