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| There are 14 papers published in subject: > since this site started. | |||
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| 1. Electronic Excitation of Ru-N3 Dye Interfaced with TiO2Nanoparticles | |||
| JU Ming-Gang, LIANG Wan-Zhen | |||
Chemistry 24 May 2016
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| Show/Hide Abstract | Cite this paper︱Full-text: PDF (4K B) | |||
| Abstract:Reviews: A step-by-step theoretical protocol based on the density functional theory (DFT) and time-dependent DFT (TD-DFT) have been performed to study a Ruthenium polypyridyl complexes named N3 sensitized TiO2 solar cell including dye excitations and electron injection. Hybrid DFT XC functional B3LYP and PBE0, and recently proposed long-range corrected XC functional Cam-B3LYP have been applied, which provide reliable interfacial distances and interaction energies, and predict a significant excited-state charge transfer from the donor to the acceptor. Our study reveals three binding structures of the sensitizer anchored on a TiO2 surface. For the different anchoring modes, the possibility of a favorable electron transfer from the excited dye to the semiconductor conduction band (CB) are suggested. The three possible pathways are from the different parts of the excited dye to nanoparticle (TiO2){38}, resulting in the different timescale of the electron injections. | |||
| TO cite this article:JU Ming-Gang, LIANG Wan-Zhen. Electronic Excitation of Ru-N3 Dye Interfaced with TiO2Nanoparticles[OL].[24 May 2016] http://en.paper.edu.cn/en_releasepaper/content/4694658 | |||
| 2. Theoretical Investigations of 4-dimethylaminobenzonitrile (DMABN): Dual fluorescence and Resonance Raman spectras | |||
| LIU Li-Qian, LIANG Wan-Zhen | |||
Chemistry 24 May 2016
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| Show/Hide Abstract | Cite this paper︱Full-text: PDF (4K B) | |||
| Abstract: 4-dimethylaminobenzonitrile (DMABN) has been intensively studied due to its solvent-dependent dual fluorescence and nonlinear optical properties. This work presents a systematically theoretical investigations on the electronic structure property, dual fluorescence mechanism and NRS and RRS spectra in gas phase and methanol solvent. The density functional theory or time-dependent DFT (TDDFT) coupled with polarizable continuum model (PCM) is adopted to describe the molecule in methanol solution. It is concluded that the solvent and hydrogen bond effects reduce the energy gap of locally excited (LE) and charge transfer (CT) states; The fluorescence mechanism of DMABN in gas phase and methanol solvent is different in gas phase, the single normal fluorescence is chiefly emitted from the LE state through the internal conversion from CT to LE state. In methanol solvent, the normal fluorescence may be emitted from the LE state and the redshifted fluorescence comes from the CT state. It is confirmed that the intramolecular charge transfer (ICT) reaction from the LE state to CT state leads to the dual fluorescence in polar solvent. To further validate our conclusion, NRS and RRS calculated with the vertical gradient (VG) approximation which nicely yields the positions and relative magnitude order of band intensities compared with the experiment. With the inclusion of the strong vibration coupling of the LE and CT states, and the Herzberg-Teller (HT) vibronic coupling effect, the calculated spectra agree well with the experimental spectra.. | |||
| TO cite this article:LIU Li-Qian, LIANG Wan-Zhen. Theoretical Investigations of 4-dimethylaminobenzonitrile (DMABN): Dual fluorescence and Resonance Raman spectras[OL].[24 May 2016] http://en.paper.edu.cn/en_releasepaper/content/4694655 | |||
| 3. Rapid calculation of the hydrogen bonding energies in water clusters | |||
| Hao Jiaojiao,Jiang Xiao-Nan,Wang Changsheng | |||
| Chemistry 21 January 2014 | |||
| Show/Hide Abstract | Cite this paper︱Full-text: PDF (4K B) | |||
| Abstract:In this paper the hydrogen binding energies in water clusters (H2O)n (n=3-20) are estimated with a polarizable two-dipole model. In this polarizable two-dipole model we regard the two O-H bonds of a water molecule as two dipoles. The magnitude of the O-H bond dipole moment can be varied by the presence of a second water molecule. An analytic potential energy function eq. (9), which explicitly contains the permanent dipole-dipole interactions, the polarization interactions, the van der Waals interactions and the covalent interactions, is therefore established. The hydrogen bonding energies in water clusters (H2O)n (n=3-20) are then evaluated by using eq. (9) and compared with those obtained from MP2/aug-cc-pVTZ calculations including BSSE corrections and with those obtained from AMBER99, CHARMM19 and OPLSAA/L force fields. The results show that the hydrogen bonding energies produced by eq. (9) are as accurate as those produced by MP2/aug-cc-pVTZ calculations with BSSE corrections, much better than those produced by the three force fields. Calculation results also show that the permanent dipole-dipole interaction is the most important part in hydrogen bonding interaction. | |||
| TO cite this article:Hao Jiaojiao,Jiang Xiao-Nan,Wang Changsheng. Rapid calculation of the hydrogen bonding energies in water clusters[OL].[21 January 2014] http://en.paper.edu.cn/en_releasepaper/content/4583437 | |||
| 4. A Strategy for Evaluating and Understanding the Interaction Energies of Hydrogen-Bonded Complexes Containing Peptide Amides and Nucleic Acid Bases | |||
| Li Shushi,Hao Jiaojiao,Wang Changsheng | |||
| Chemistry 03 January 2014
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| Show/Hide Abstract | Cite this paper︱Full-text: PDF (4K B) | |||
| Abstract:A strategy is devised aiming to accurately and efficiently estimate the equilibrium hydrogen bond distances and interaction energies of complexes where the binding is dominated by hydrogen bonding. The strategy has included four essential ingredients of hydrogen bonding: the dipole-dipole interactions, the polarization interactions, van der Waals interactions and the covalency. The strategy can yield the equilibrium hydrogen bond distances and the interaction energies for hydrogen-bonded complexes as accurate as the high quality ab initio method MP2/aug-cc-pvTZ does, | |||