一直從事于計(jì)算機(jī)模擬在高分子物理中的應(yīng)用及高性能光學(xué)材料分子的結(jié)構(gòu)與物理性質(zhì)的理論計(jì)算方面的工作。對計(jì)算模型的設(shè)計(jì)與建立、模擬方法的發(fā)展和程序開發(fā)有著長期的工作基礎(chǔ)和扎實(shí)的功底。能夠獨(dú)立地編寫計(jì)算程序,擁有了比現(xiàn)有商用軟件效率更高,計(jì)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(xué)模擬方法和介觀的耗散粒子動力學(xué)方法都非常了解,并且自編程實(shí)現(xiàn)了對囊泡的形成及融合機(jī)制的模擬研究,發(fā)現(xiàn)嵌段共聚物的拓?fù)浣Y(jié)構(gòu)對囊泡的融合機(jī)制有重大影響。相關(guān)成果發(fā)表在Physical Chemistry Chemical Physics, Dyes and Pigments,J. Phys. Chem. B, Polymer,New Journal of ChemistryChemical Physics Letters等國內(nèi)外著名學(xué)術(shù)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(xué)2區(qū), 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(xué)3區(qū),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(xué)2區(qū), 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(qū), 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(xué)4區(qū),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(xué)2區(qū)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(xué)2區(qū),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(xué)1區(qū)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(xué)2區(qū),IF= 3.767)