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2013
Stereoselectivity of chalcone isomerase with chalcone derivatives: A computational study
Yao, Y., Zhang, H. & Li, Z. S., 11月 2013, 在: Journal of Molecular Modeling. 19, 11, 页码 4753-4761 9 页码科研成果: 期刊稿件 › 文章 › 同行评审
1 引用 （Scopus） -
The effects of various anchoring groups on optical and electronic properties of dyes in dye-sensitized solar cells
Yang, L. N., Sun, Z. Z., Chen, S. L. & Li, Z. S., 2013, 在: Dyes and Pigments. 99, 1, 页码 29-35 7 页码科研成果: 期刊稿件 › 文章 › 同行评审
57 引用 （Scopus） -
The effects of various anchoring groups on optical and electronic properties of dyes in dye-sensitized solar cells
Li, Z. S. & Yang, L. N., 2013, Advanced Optoelectronics for Energy and Environment, AOEE 2013. Optical Society of America (OSA), 页码 ASu1A.4 (Advanced Optoelectronics for Energy and Environment, AOEE 2013).科研成果: 书/报告/会议事项章节 › 会议稿件 › 同行评审
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Theoretical investigation on electron transfer between ruthenium dyes and cobalt redox mediators
Sun, Z. Z. & Li, Z. S., 2013, Advanced Optoelectronics for Energy and Environment, AOEE 2013. Optical Society of America (OSA), 页码 ASa3A.04 (Advanced Optoelectronics for Energy and Environment, AOEE 2013).科研成果: 书/报告/会议事项章节 › 会议稿件 › 同行评审
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Theoretical investigation on near-ir phthalocyanine complexes for dye-sensitized solar cells
Yang, L. N., Chen, S. L. & Li, Z. S., 2013, Advanced Optoelectronics for Energy and Environment, AOEE 2013. Optical Society of America (OSA), 页码 ASa3A.07 (Advanced Optoelectronics for Energy and Environment, AOEE 2013).科研成果: 书/报告/会议事项章节 › 会议稿件 › 同行评审
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Theoretical studies on doped graphene supported metal adatoms as ttransparent counter electrode for dyesensitized solar cells
Sun, P. & Li, Z. S., 2013, Advanced Optoelectronics for Energy and Environment, AOEE 2013. Optical Society of America (OSA), 页码 ASa3A.05 (Advanced Optoelectronics for Energy and Environment, AOEE 2013).科研成果: 书/报告/会议事项章节 › 会议稿件 › 同行评审
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Theoretical studies on organic dyes for dye-sensitized solar cells
Zhou, H. & Li, Z. S., 2013, Advanced Optoelectronics for Energy and Environment, AOEE 2013. Optical Society of America (OSA), 页码 ASa3A.26 (Advanced Optoelectronics for Energy and Environment, AOEE 2013).科研成果: 书/报告/会议事项章节 › 会议稿件 › 同行评审
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Theoretical study and rate constant calculations for the reactions of SiHX3 with CF3 and CH3 radicals (X = F, Cl)
Zhang, H., Liu, P., Liu, J. Y. & Li, Z. S., 4月 2013, 在: Journal of Molecular Modeling. 19, 4, 页码 1515-1525 11 页码科研成果: 期刊稿件 › 文章 › 同行评审
3 引用 （Scopus） -
Theoretical study of adsorption CO molecule on palladium-doped boron nitride nanotubes
Sun, M., Xu, J., Cui, Y., Wu, G., Zhang, H. & Li, Z., 2013, Nanotechnology and Precision Engineering. 页码 233-238 6 页码 (Advanced Materials Research; 卷 662).科研成果: 书/报告/会议事项章节 › 会议稿件 › 同行评审
7 引用 （Scopus） -
Theoretical study of the reaction of CH2XO (X = F, Cl, Br) radicals with the NO radical
Li, Y., Zhang, H., Chen, Q. & Li, Z., 3月 2013, 在: Journal of Molecular Modeling. 19, 3, 页码 1391-1397 7 页码科研成果: 期刊稿件 › 文章 › 同行评审
1 引用 （Scopus） -
Theoretical study on aggregation of organic dyes on TiO2 surface in dye-sensitized solar cells
Li, Q. & Li, Z. S., 2013, Advanced Optoelectronics for Energy and Environment, AOEE 2013. Optical Society of America (OSA), 页码 ASa3A.11 (Advanced Optoelectronics for Energy and Environment, AOEE 2013).科研成果: 书/报告/会议事项章节 › 会议稿件 › 同行评审
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2012
Computational studies of Squalene synthase from Panax ginseng: Homology modeling, docking study and virtual screening for a new inhibitor
Zhan, D., Zhang, Y., Song, Y., Sun, H., Li, Z., Han, W. & Liu, J., 10月 2012, 在: Journal of Theoretical and Computational Chemistry. 11, 5, 页码 1101-1120 20 页码科研成果: 期刊稿件 › 文章 › 同行评审
10 引用 （Scopus） -
Erratum: Computational studies of squalene synthase from panax ginseng: Homology modeling, docking study and virtual screening for a new inhibitor (Journal of Theoretical and Computational Chemistry (2012) 11:5 (1101-1120))
Zhan, D., Zhang, Y., Song, Y., Sun, H., Li, Z., Han, W. & Liu, J., 12月 2012, 在: Journal of Theoretical and Computational Chemistry. 11, 6, 页码 1369 1 页码科研成果: 期刊稿件 › 评论/辩论
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Free energy and scalings for polymer translocation through a nanopore: A molecular dynamics simulation study combined with milestoning
Xue, X. G., Zhao, L., Lu, Z. Y. & Li, Z. S., 9 1月 2012, 在: Physics Letters, Section A: General, Atomic and Solid State Physics. 376, 4, 页码 290-292 3 页码科研成果: 期刊稿件 › 文章 › 同行评审
5 引用 （Scopus） -
Influence of lattice dynamics on charge transport in the dianthra[2,3-b:2′,3′-f]-thieno[3,2-b]thiophene organic crystals from a theoretical study
Nan, G. & Li, Z., 14 7月 2012, 在: Physical Chemistry Chemical Physics. 14, 26, 页码 9451-9459 9 页码科研成果: 期刊稿件 › 文章 › 同行评审
16 引用 （Scopus） -
Intermolecular vibration coupling between libration of water and ν2-SOH for clusters HSO4-(H 2O)n
Yu, J. J., Zhang, Y. H. & Li, Z. S., 18 10月 2012, 在: Journal of Physical Chemistry B. 116, 41, 页码 12597-12604 8 页码科研成果: 期刊稿件 › 文章 › 同行评审
6 引用 （Scopus） -
Is it possible to synthesize organic Ar compound? a theoretical study
Cheng, C., Sheng, L. & Sheng Li, Z., 10 3月 2012, 在: Molecular Physics. 110, 5, 页码 293-296 4 页码科研成果: 期刊稿件 › 文章 › 同行评审
8 引用 （Scopus） -
New insights into the mechanism of the Schiff base formation catalyzed by type I dehydroquinate dehydratase from S. enterica
Pan, Q., Yao, Y. & Li, Z. S., 4月 2012, 在: Theoretical Chemistry Accounts. 131, 4, 页码 1-11 11 页码, 1204.科研成果: 期刊稿件 › 文章 › 同行评审
8 引用 （Scopus） -
New insights into the mechanism of the Schiff base hydrolysis catalyzed by type i dehydroquinate dehydratase from S. enterica: A theoretical study
Yao, Y. & Li, Z. S., 21 9月 2012, 在: Organic and Biomolecular Chemistry. 10, 35, 页码 7037-7044 8 页码科研成果: 期刊稿件 › 文章 › 同行评审
15 引用 （Scopus） -
Optimization of CHARMM force field parameters for the chalcone fragment
Zhang, H., Yao, Y., Qi, X. & Li, Z., 12月 2012, 在: Science China Chemistry. 55, 12, 页码 2580-2586 7 页码科研成果: 期刊稿件 › 文章 › 同行评审
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Phase dependence of hole mobilities in dibenzo-tetrathiafulvalene crystal: A first-principles study
Nan, G. & Li, Z., 7月 2012, 在: Organic Electronics. 13, 7, 页码 1229-1236 8 页码科研成果: 期刊稿件 › 文章 › 同行评审
27 引用 （Scopus） -
Phosphonylation and aging mechanisms of mipafox and butyrylcholinesterase: A theoretical study
Ding, J., Yao, Y., Zhang, H. & Li, Z. S., 12月 2012, 在: Chinese Science Bulletin. 57, 34, 页码 4453-4461 9 页码科研成果: 期刊稿件 › 文章 › 同行评审
开放访问1 引用 （Scopus） -
The electronic properties of Al-, P-doped and Al, P co-doped boron nitride nanotubes
Sun, M., Wu, G., Ye, T., Zhang, H., Yang, Z. & Li, Z., 2012, New Materials, Applications and Processes. 页码 2215-2221 7 页码 (Advanced Materials Research; 卷 399-401).科研成果: 书/报告/会议事项章节 › 会议稿件 › 同行评审
5 引用 （Scopus） -
Theoretical investigation of astacin proteolysis
Chen, S. L., Li, Z. S. & Fang, W. H., 6月 2012, 在: Journal of Inorganic Biochemistry. 111, 页码 70-79 10 页码科研成果: 期刊稿件 › 文章 › 同行评审
20 引用 （Scopus） -
Theoretical study and rate constants calculation for the reactions X + CF 3CH 2OCF 3 (X = F, Cl, Br)
Zhang, H., Liu, Y., Liu, J. Y. & Li, Z. S., 5 3月 2012, 在: Journal of Computational Chemistry. 33, 6, 页码 685-690 6 页码科研成果: 期刊稿件 › 文章 › 同行评审
5 引用 （Scopus） -
Theoretical study of the reaction mechanism of Mycobacterium tuberculosis type II dehydroquinate dehydratase
Pan, Q., Yao, Y. & Li, Z. S., 2012, 在: Computational and Theoretical Chemistry. 1001, 页码 60-66 7 页码科研成果: 期刊稿件 › 文章 › 同行评审
6 引用 （Scopus） -
Theoretical study on reaction mechanism of sulfuric acid and ammonia and hydration of (NH4)2SO4
Liu, W. W., Wang, X. L., Chen, S. L., Zhang, Y. H. & Li, Z. S., 2月 2012, 在: Theoretical Chemistry Accounts. 131, 2, 页码 1-10 10 页码, 1103.科研成果: 期刊稿件 › 文章 › 同行评审
6 引用 （Scopus） -
Theoretical study on the reaction CX 3 + SiH(CH 3) 3 (X = H, F)
Zhang, H., Yang, L., Liu, J. Y. & Li, Z. S., 15 1月 2012, 在: Journal of Computational Chemistry. 33, 2, 页码 203-210 8 页码科研成果: 期刊稿件 › 文章 › 同行评审
开放访问4 引用 （Scopus） -
The reaction mechanism for dehydration process catalyzed by type i dehydroquinate dehydratase from Gram-negative Salmonella enterica
Yao, Y. & Li, Z. S., 5 1月 2012, 在: Chemical Physics Letters. 519-520, 页码 100-104 5 页码科研成果: 期刊稿件 › 文章 › 同行评审
10 引用 （Scopus） -
2011
Imitating trumpet shells: Möbius container molecules
Ma, F., Wang, F., Li, Z., Wu, D., Li, Z. & Gu, F., 3月 2011, 在: Science China Chemistry. 54, 3, 页码 454-460 7 页码科研成果: 期刊稿件 › 文章 › 同行评审
1 引用 （Scopus） -
Influences of molecular packing on the charge mobility of organic semiconductors: From quantum charge transfer rate theory beyond the first-order perturbation
Nan, G., Shi, Q., Shuai, Z. & Li, Z., 28 5月 2011, 在: Physical Chemistry Chemical Physics. 13, 20, 页码 9736-9746 11 页码科研成果: 期刊稿件 › 文章 › 同行评审
34 引用 （Scopus） -
Modeling of charge transport in polycrystalline sexithiophene from quantum charge transfer rate theory beyond the first-order perturbation
Nan, G. & Li, Z., 12月 2011, 在: Organic Electronics. 12, 12, 页码 2198-2206 9 页码科研成果: 期刊稿件 › 文章 › 同行评审
8 引用 （Scopus） -
Molecular dynamics simulation study on the isomerization and molecular orientation of liquid crystals formed by azobenzene and (1-cyclohexenyl) phenyldiazene
Xue, X. G., Zhao, L., Lu, Z. Y., Li, M. H. & Li, Z. S., 7 7月 2011, 在: Physical Chemistry Chemical Physics. 13, 25, 页码 11951-11957 7 页码科研成果: 期刊稿件 › 文章 › 同行评审
13 引用 （Scopus） -
Molecular dynamics studies of the 3D structure and planar ligand binding of a quadruplex dimer
Li, M. H., Luo, Q., Xue, X. G. & Li, Z. S., 3月 2011, 在: Journal of Molecular Modeling. 17, 3, 页码 515-526 12 页码科研成果: 期刊稿件 › 文章 › 同行评审
36 引用 （Scopus） -
Rare earth element doping effect on the bonding and the transport property of δ-MoN
Yu, J., Zhang, G., Shang, Y., Zhang, H., Yang, L., Zeng, T., Liu, B. & Li, Z., 2月 2011, 在: Theoretical Chemistry Accounts. 128, 3, 页码 285-293 9 页码科研成果: 期刊稿件 › 文章 › 同行评审
4 引用 （Scopus） -
Self-assembled monolayers of oligosilane on the silicon (001) surface: Molecular dynamics simulations
Zhao, L., Duan, X. M., Xue, X. G., Li, M. H. & Li, Z. S., 4月 2011, 在: Journal of Molecular Modeling. 17, 4, 页码 721-726 6 页码科研成果: 期刊稿件 › 文章 › 同行评审
3 引用 （Scopus） -
Stationary phase approximation of electron transfer rate constants for the spin-boson model with Debye spectral density
Nan, G. & Li, Z., 1 8月 2011, 在: Computational and Theoretical Chemistry. 967, 2-3, 页码 226-230 5 页码科研成果: 期刊稿件 › 文章 › 同行评审
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The influence of tether number and location on the self-assembly of polymer-tethered nanorods
Zhao, L., Xue, X. G., Lu, Z. Y. & Li, Z. S., 11月 2011, 在: Journal of Molecular Modeling. 17, 11, 页码 3005-3013 9 页码科研成果: 期刊稿件 › 文章 › 同行评审
1 引用 （Scopus） -
Theoretical studies and rate constants calculation for the reactions of acetone with fluorine and bromine atoms
Zhang, H., Zhang, G. L., Liu, J. Y., Sun, M., Liu, B. & Li, Z. S., 2月 2011, 在: Theoretical Chemistry Accounts. 128, 3, 页码 317-325 9 页码科研成果: 期刊稿件 › 文章 › 同行评审
2 引用 （Scopus） -
Theoretical study on the reactions of trimethylsilane with chlorine and bromine atoms
Zhang, Y., Zhang, H., Liu, J. Y., Duan, X. M. & Li, Z. S., 9月 2011, 在: Theoretical Chemistry Accounts. 130, 1, 页码 115-125 11 页码科研成果: 期刊稿件 › 文章 › 同行评审
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Transport properties of double quantum dots formed by ferrocene units
Zhang, G., Li, D., Shang, Y., Zhang, H., Sun, M., Liu, B. & Li, Z., 7 4月 2011, 在: Journal of Physical Chemistry C. 115, 13, 页码 5257-5264 8 页码科研成果: 期刊稿件 › 文章 › 同行评审
7 引用 （Scopus） -
2010
Charge-transfer interaction between poly(9-vinylcarbazole) and 3,5-dinitrobenzamido group or 3-nitrobenzamido group
Yu, Y., Yao, Y., Wang, L. & Li, Z., 2 3月 2010, 在: Langmuir. 26, 5, 页码 3275-3279 5 页码科研成果: 期刊稿件 › 文章 › 同行评审
6 引用 （Scopus） -
Electronic structure-transport property relationships of polyferrocenylene, polyferrocenylacetylene, and polyferrocenylsilane
Zhang, G., Qin, Y., Zhang, H., Shang, Y., Sun, M., Liu, B. & Li, Z., 27 5月 2010, 在: Journal of Physical Chemistry C. 114, 20, 页码 9469-9477 9 页码科研成果: 期刊稿件 › 文章 › 同行评审
16 引用 （Scopus） -
Lithium salt of end-substituted nanotube: Structure and large nonlinear optical property
Ma, F., Zhou, Z. J., Li, Z. R., Wu, D., Li, Y. & Li, Z. S., 22 3月 2010, 在: Chemical Physics Letters. 488, 4-6, 页码 182-186 5 页码科研成果: 期刊稿件 › 文章 › 同行评审
40 引用 （Scopus） -
Mesoscale simulation for polymer migration in confined uniform shear flow
He, Y. D., Wang, Y. L., Lü, Z. Y. & Li, Z. S., 2010, 在: Chemical Research in Chinese Universities. 26, 1, 页码 122-127 6 页码科研成果: 期刊稿件 › 文章 › 同行评审
3 引用 （Scopus） -
Modulated nonlinear optical responses and charge transfer transition in endohedral fullerene dimers Na@C60C60@F with n -fold covalent bond (n = 1, 2, 5, and 6) and long range ion bond
Ma, F., Li, Z. R., Zhou, Z. J., Wu, D., Li, Y., Wang, Y. F. & Li, Z. S., 1 7月 2010, 在: Journal of Physical Chemistry C. 114, 25, 页码 11242-11247 6 页码科研成果: 期刊稿件 › 文章 › 同行评审
87 引用 （Scopus） -
Molecular dynamics study on the interactions of porphyrin with two antiparallel human telomeric quadruplexes
Li, M. H., Luo, Q. & Li, Z. S., 13 5月 2010, 在: Journal of Physical Chemistry B. 114, 18, 页码 6216-6224 9 页码科研成果: 期刊稿件 › 文章 › 同行评审
18 引用 （Scopus） -
On the kinetic mechanism of the hydrogen abstraction reactions of the hydroxyl radical with CH3CF2Cl and CH3CFCl 2: A dual level direct dynamics study
Ji, Y. M., Cao, F., Gao, H., Li, X., Zhao, C., Su, C., Liu, J. Y. & Li, Z. S., 2月 2010, 在: Journal of Computational Chemistry. 31, 3, 页码 510-519 10 页码科研成果: 期刊稿件 › 文章 › 同行评审
4 引用 （Scopus） -
The 3D structures of G-quadruplexes of HIV-1 integrase inhibitors: Molecular dynamics simulations in aqueous solution and in the gas phase
Li, M. H., Zhou, Y. H., Luo, Q. & Li, Z. S., 2010, 在: Journal of Molecular Modeling. 16, 4, 页码 645-657 13 页码科研成果: 期刊稿件 › 文章 › 同行评审
20 引用 （Scopus） -
Theoretical design of catalytic domain of abzyme se-scFv2F3 by introducing a catalytic triad
Luo, Q., Zhou, Y. H., Yao, Y. & Li, Z. S., 2010, 在: Chemical Research in Chinese Universities. 26, 1, 页码 118-121 4 页码科研成果: 期刊稿件 › 文章 › 同行评审
2 引用 （Scopus）
