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.

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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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	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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	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

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	3. Rapid calculation of the hydrogen bonding energies in water clusters
	Hao Jiaojiao,Jiang Xiao-Nan,Wang Changsheng
	Chemistry 21 January 2014
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	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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	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, demonstrating the strategy proposed in this paper is reasonable. Base on the strategy, the components of the interaction energies for the hydrogen-bonded complexes are obtained and the nature of the hydrogen bonding is discussed. The strategy proposed in this paper has a definite physical meaning and points a new way for studying and understanding the hydrogen bonding in biosystems.
	TO cite this article:Li Shushi,Hao Jiaojiao,Wang Changsheng. A Strategy for Evaluating and Understanding the Interaction Energies of Hydrogen-Bonded Complexes Containing Peptide Amides and Nucleic Acid Bases[OL].[ 3 January 2014] http://en.paper.edu.cn/en_releasepaper/content/4578501


	5. Most probable reactive site of acid-catalyzed transesterification reaction for synthesis of biodiesel
	ZHANG Pingbo,HAN Qiuju,FAN Mingming,JIANG Pingping
	Chemistry 16 October 2013
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	Abstract:Using the Density Functional Theory (DFT), the issue of which to react first among the three ester bonds of the triglyceride was studied. The previous reports showed that the center ester bond was followed by the outside ester bond resulting in the transesterification reaction. However, this result was questioned by our research, suggesting that the transesterification of the outside ester bond is the most favorable process.
	TO cite this article:ZHANG Pingbo,HAN Qiuju,FAN Mingming, et al. Most probable reactive site of acid-catalyzed transesterification reaction for synthesis of biodiesel[OL].[16 October 2013] http://en.paper.edu.cn/en_releasepaper/content/4564463


	6. Parity Alternation of Silicon-doped Ternary Cationic Carbon Clusters HCnSi2+ (n = 1-9)
	QI Jiayuan
	Chemistry 03 April 2013
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	Abstract:In this paper, we report the design of numerous models for silicon-doped ternary cationic carbon clusters HCnSi2+ (n = 1-9). By means of the B3LYP density functional method, we performed geometry optimization and calculation on vibrational frequency. The ground-state (G-S) isomers of even-n HCnSi2+ (n = 1-9) are found to be structures with the hydrogen atom and a Cn-2Si chain each bonded to a carbon atom of a C2Si ring. The structures of the G-S isomers of odd-n HCnSi2+ (n = 1-9) are "Y" shaped with one silicon atom and the hydrogen atom located at one end of the Cn chain, and another silicon atom located at the other end. The Cn chain (Cn-2 chain for even-n ones) of the G-S isomers of HCnSi2+ (n = 3-9) displays a polyacetylene-like structure. It is found that the G-S isomers of even-n HCnSi2+ (n = 1-9) are more stable than the odd-n ones. The finding is in accord with the relative intensities of HCnSi2+ (n = 1-9) recorded in mass spectrometric investigations. We provide explanations for such a trend of even/odd alternation based on concepts of the bonding character, incremental binding energy, ionization potential, proton affinity, and dissociation channels.
	TO cite this article:QI Jiayuan. Parity Alternation of Silicon-doped Ternary Cationic Carbon Clusters HCnSi2+ (n = 1-9)[J].


	7. Dynamics of Vesicle Formation from Lipid Droplets II: Influences of HPC and DPPC composition ratio
	XU Rui,WANG Zilu,HE Xuehao
	Chemistry 31 December 2011
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	Abstract:Amphiphilic lipid molecules can form various micelles depending on not only their molecular composition but also on their self-assembly pathway. As a continuation of the previous work [J. Chem. Phys. 2009, 130, 094905], the micellization behavior of a small lipid droplet composed of dipalmitoylphosphatidylcholine (DPPC) and hexadecylphosphocholine (HPC) is systematically investigated using coarse-grained molecular dynamics. In our current simulation, various micelles such as spherical and oblate vesicles, disk-like micelles, double or single ring-like and worm-like micelles were obtained by varying the proportion of the two components and the size of lipid droplets. Through analysis of the micelle structure and the evolution pathway, we found that oblate vesicles were an unstable state which could slowly swell into a spherical vesicle by the diffusion of water across the vesicles' boundary. In the initial state, the lipid droplets favored forming oblate vesicles and ring-like micelles due to in situ micellization. Our results demonstrated that special initial conditions, combined with various molecular compositions, could be an effective way to tune the micellar morphological structure.
	TO cite this article:XU Rui,WANG Zilu,HE Xuehao. Dynamics of Vesicle Formation from Lipid Droplets II: Influences of HPC and DPPC composition ratio[OL].[31 December 2011] http://en.paper.edu.cn/en_releasepaper/content/4459005


	8. Theoretical Study on the Photodissociation Mechanism of CH3SO2Cl
	Luo Cheng ,Zhu Ping ,Yang Guo ,Guo Bing ,Duan Xuemei
	Chemistry 11 January 2011
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	Abstract:In this paper, the vertical excitation energies to the low-lying excited states of CH3SO2Cl have been calculated at both the MS-CASPT2//SA-CASSCF and TDDFT levels. The PESs of the S1 and S2 states, which are closely related to the 193 nm photodissociation, were constructed at the TDDFT(CAM-B3LYP) level governing the S－CH3 and S－Cl motions. On the basis of the calculated PESs, in both S1 and S2 states repulsive features and clear energy barriers were found in the S－Cl and S－CH3 directions, respectively. The non-radiative process based on surface intersection between S1 and S0 was considered and a classical trajectory calculation was carried out at the SA-CASSCF(6,5) level. According to the calculated PESs and trajectory result, it is concluded that both the adiabatic dissociation and internal conversion from S1 to S0 via surface crossing play important roles in the photodissociation, which is in good agreement with the experimental reports.
	TO cite this article:Luo Cheng ,Zhu Ping ,Yang Guo , et al. Theoretical Study on the Photodissociation Mechanism of CH3SO2Cl[OL].[11 January 2011] http://en.paper.edu.cn/en_releasepaper/content/4405806


	9. NXAl3+(X=N, P, As): Penta-atomic planar tetracoordinate nitrogen with N-X multiple bonding
	Cui zhonghua,Ding Yihong
	Chemistry 20 December 2010
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	Abstract:The planar tetracoordinate nitrogen (ptN) has been successfully extended as a new branch of planar chemistry in both theory and experiment. As the simplest ptN, the penta-atomic species, i.e., pptN (e.g., NAl4-), is known to have the "delocalized" molecular environment with the single bonding between the central N and the ligand. In this paper, through the extensive isomeric search of a series of group V-based systems NXAl3+ (X=N, P and As) in both singlet and triplet electronic states at the B3LYP/6-311+G(d) level, we report a class of novel pptN with unique chemical bonding, i.e., the central nitrogen and the connected ligand X (X=N, P and As) effectively form a highly "localized" N-X multiple bonding, as confirmed by the aug-cc-pVTZ-B3LYP and MP2 calculations. The high-level CCSD(T)/aug-cc-pVTZ energetic calculations show that the three pptN species each have appreciable kinetic stability against structural transformation and fragmentation, which is confirmed by the Born-Oppenheimer molecular dynamics calculations. In particular, the pptN isomer with X=P, i.e., NPAl3+, is the corresponding global minimum. Thus, we propose that the three pptN isomers can be realized via the mass spectroscopic techniques. Possible formation pathways of the three pptNs are discussed. The present work demonstrates that the frequently used concept "localization vs delocalization" in organic chemistry can also be transplanted to the exotic planar chemistry like pptN.
	TO cite this article:Cui zhonghua,Ding Yihong. NXAl3+(X=N, P, As): Penta-atomic planar tetracoordinate nitrogen with N-X multiple bonding[OL].[20 December 2010] http://en.paper.edu.cn/en_releasepaper/content/4399215


	10. Experimental and Theoretical Investigations on the Photo-isomerization of Aromatic α-Hydroxy Hydrazone
	Jing-Yi Jin,Yan Pan,Xiu-Hua Li,Jun Hou,Xue Wu
	Chemistry 31 August 2009
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	Abstract:Photo-isomerization of aromatic α-hydroxy hydrazone (SP) is reported in the presented work. We firstly investigate the structures of SP in the ground states using DFT with the B3LYP functional and the 6-311+G (d) basis set. All nine possible isomers of SP in the ground states consist of seven phenol forms and two ketone forms. Internal reaction coordination (IRC) analysis discloses the existence of a cycle driven by the two proton transfer processes in the ground and excited states of SP, which suggests that no ketonic form could be existed in the ground state. Further theoretical studies of the potential energy surfaces supported a trans-cis conversion followed by a relaxation to the stable forms of SP in the excited states.
	TO cite this article:Jing-Yi Jin,Yan Pan,Xiu-Hua Li, et al. Experimental and Theoretical Investigations on the Photo-isomerization of Aromatic α-Hydroxy Hydrazone[OL].[31 August 2009] http://en.paper.edu.cn/en_releasepaper/content/34778

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