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發表期刊
與專利
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- Shih-I Lu,* (2016,Jan) Application of discrete solvent reaction field model with self-consistent atomic charges and atomic polarizabilities to calculate the chi((1)) and chi((2)) of organic molecular crystals, CHEMICAL PHYSICS LETTERS ,691,8-13
- Lu, Shih-I*, Liao, Jian-Min, Huang, Xiao-Zhuang, Lin, Chia-Hsun, Ke, Szu-Yu, Wang, Chih-Chieh (2017,Nov) Probing adsorption sites of carbon dioxide in metal organic framework of [Zn(bdc)(dpds)](n): A molecular simulation study.CHEMICAL PHYSICS,,497,1-9
- Shih-I Lu,* (2016,July) Application of discrete solvent reaction field to second-order susceptibility of organic molecular crystal. Theoretical Chemistry Account, 135,180. MOST 104-2119-M-031-002.
- -C. Wu, W.-C. Chung, C.-C. Wang,* G.-H. Lee, Shih-I Lu and Y. Wang* (2015,Jun). A charge density study of pi-delocalization and intermolecular interactions. Physical Chemistry Chemical Physics, 17(21):14177.
- Shih-I Lu,* (2015, Jan). On the performance of range-separated hybrid in computations of dynamic quadratic polarizability of solution-phase organic molecules: a comparison to MP2(Full) calculation. Theoretical Chemistry Account, 134,1589. MOST 103-2632-M-031-001-MY3.
- Shih-I Lu,* (2014, Jan). Assessment of the global and range-separated hybrids for computing the dynamic second-order hyperpolarizability of solution-phase organic molecules. Theoretical Chemistry Accounts, 133, 1439 . NSC 101-2113-M-031-001-MY3.
- Shih-I Lu,* (2013, Aug). Computational investigation of first hyperpolarizability in substituted hydrazones . Chemical Physics Letters, 581, 42-46. (SCI). NSC 100-2632-M-031-001-MY3.
- Shih-I Lu,* Na-Na Li, Li-Fang Liao (2011, Dec). Geometry of (E)-benzaldehyde phenylhydrazone in ethanol. Computational and Theoretical Chemistry, Vol. 976, P.197-P.200. (SCI). NSC 98-2113-M-031-002-MY2.
- Shih-I Lu *, Cheng-Chang Chiu, and Ying-Fung Wang (2011, Oct). Density functional theory calculations of dynamic first hyperpolarizabilities for organic molecules in organic solvent: Comparison to experiment. Journal of Chemical Physics, Vol. 135, P.134104(1-7). (SCI). NSC 98-2113-M-031-002-MY2.
- Shih-I Lu,* (2011, Mar). Computational Study of Static First Hyperpolarizability of Donor–Acceptor Substituted (E)-Benzaldehyde Phenylhydrazone. Journal of Computational Chemistry, Vol.32, P.730-P.736. (SCI). NSC 98-2113-M-031-002-MY2.
- Shih-I Lu,* 2010 “The K-band λmax values of the ultraviolet–visible spectra of some hydrazones in ethanol by a TD-DFT/PCM approach”, Chemical Physics Letters, 494: 198-201, (SCI)NSC 98-2113-M-031-002-MY2.
- Shih-I Lu,* 2009 “Gibbs energy of activation for thermal isomerization of (1Z)-acetaldehyde hydrazone and (1Z)-acetaldehyde N,N-dimethylhydrazone by Gaussian-4 theory and CCSD(T)/CBS computations”, Journal of Computational Chemistry, 30: 2176-2180, (SCI) NSC-95-2113-M-031-003-MY3.
- Shih-I Lu,* 2009 “Adding an explicit solvent molecule to polarized continuum model for computational study on the conformational population of a highly fluorinated hydrazone”, Journal of Molecular Structure: THEOCHEM 901: 31-33 (SCI)NSC-95-2113-M-031-003-MY3.
- Shih-I Lu,* 2009 “Study on the Z/E thermal isomerization of acetaldehyde N,N-dimethylhydrazone in cyclohexane by density functional theory computations”, Journal of Molecular Structure: THEOCHEM 893: 84-87 (SCI) NSC-95-2113-M-031-003-MY3.
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