一直從事于計算機模擬在高分子物理中的應用及高性能光學材料分子的結構與物理性質的理論計算方面的工作。對計算模型的設計與建立、模擬方法的發展和程序開發有著長期的工作基礎和扎實的功底。能夠獨立地編寫計算程序,擁有了比現有商用軟件效率更高,計算速度更快,可研究體系更廣泛的程序模塊。對微觀的分子動力學模擬方法和介觀的耗散粒子動力學方法都非常了解,并且自編程實現了對囊泡的形成及融合機制的模擬研究,發現嵌段共聚物的拓撲結構對囊泡的融合機制有重大影響。相關成果發表在Physical Chemistry Chemical Physics, Dyes and Pigments,J. Phys. Chem. B, Polymer,New Journal of ChemistryChemical Physics Letters等國內外著名學術刊物上。
近期代表性論文如下:
1.Xue Yin, Xiao-Yong Lai, Xin Wang*,Ying-Tao Liu*, Theoretical insight into photophysical properties of long lifetime Ir(III) and Rh(III) complexes for two-photon photodynamic therapy, 2019,Physical Chemistry Chemical Physics, 2019, DOI: 10.1039/C9CP00512A (化學2區, IF= 3.906 )
2.Xin Wang, Xue Yin, Xiao-Yong Lai,Ying-Tao Liu*, Magnetism, stability and electronic properties of a novel one-dimensional in?nite monatomic copper wire: a density functional study,New Journal of Chemistry, 2019, DOI: 10.1039/C8NJ04975K(化學3區,IF=3.201)
3.Ying-Tao Liu, Xue Yin, Xiao-Yong Lai and Xin Wang*, Theoretical study on photophysical properties of three high water solubility polypyridyl complexes for two-photon photodynamic therapy,Physical Chemistry Chemical Physics,2018, 20, 18074-18081 (化學2區, IF= 3.906 )
4.Xin Wang, Xue Yin, Xiao-Yong Lai,Ying-Tao Liu*, A theoretical study of a series of water-soluble triphenylamine photosensitizers for two-photon photodynamic therapy,Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2018, 203, 229-235 (物理2區, IF= 2.88 )
5.Xin-Wang, Xue Yin, Hai-Long Yu*,Ying-Tao Liu*, Theoretical Investigation of a Novel One‐Dimensional Infinite Monatomic Zinc Wire with Excellent Electronic Properties,ChemistrySelect, 2018, 3, 6156-6159 (化學4區,IF=1.505)
6.Ying-Tao Liu, Yan-Rong Li and Xin Wang*, Dynamic evolutions of vesicle formed of comb-like block copolymers tethered nanoparticles: a dissipative particle dynamics simulation study,Physical Chemistry Chemical Physics,2017, 19, 27313-27319(化學2區TOP,IF= 4.123 )
7.Ying-Tao Liu*, Yan-Rong Li and Xin Wang,Spontaneous onion shape vesicle formation andfusion of comb-like block copolymers studied bydissipative particle dynamics,Rsc. Adv, 2017, 7, 5130-5135. (化學2區,IF=3.289)
8.Ying-Tao Liu, Yan-Rong Li,Xin Wang*,Theoretical investigation of N^C^N-coordinated Pt(II) and Pd(II)complexes for long-lived two-photon photodynamic therapy,Dyes and Pigments, 2017, 142, 55-61. (材料化學1區TOP,IF=3.473)
9.Xin Wang, Fu-Quan Bai,Ying-Tao Liu, Yu Wang, Hong-Xing Zhang, and Zhenyang Lin, A Computational Way To Achieve More Effective Candidates for Photodynamic Therapy,J.Chem.Inf. Model., 2017, 57, 1089-1100.(化學2區,IF= 3.767)