Hong-Xing Zhang

Jilin University, Yung-chi, Jilin Sheng, China

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Publications (238)642.92 Total impact

  • Mo Xie · Fu-Quan Bai · Jian Wang · Chui-Peng Kong · Jie Chen · Hong-Xing Zhang
  • Miao Xie · Jian Wang · Jie Ren · Li Hao · Fu-Quan Bai · Qing-Jiang Pan · Hong-Xing Zhang
    Organic Electronics 11/2015; 26:164-175. DOI:10.1016/j.orgel.2015.07.045 · 3.83 Impact Factor
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    Li Hao · Jian Wang · Fu-Quan Bai · Miao Xie · Hong-Xing Zhang
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    ABSTRACT: Based on titanium dioxide model and LJBs sensitizers (triphenylamine as the donor, 3,4-ethylene dioxy thiophene plus various functionalized phenylenes as the π-spacer, and cyanoacrylic acid as the anchoring group) with different connection types on TiO2 substrate, the reasonable dye-TiO2 connection has been located. The results show that the dissociative adsorption of LJBs is more thermodynamically favorable than the neutral molecule bound configurations. LJBs adsorb onto TiO2 via interaction between 3d orbital of surface Ti atom and 2p orbital of N/O atoms in the acceptors. This result is confirmed in both neutral and dissociation forms of LJBs molecules. According to our calculations, adding a meta-fluorine substituent to the phenyl group of cyanoacrylic acid (LJB-Fm) may damage the planarity and conjugation. Consequently, the light harvesting efficiency decreased, and that is particularly unfavorable for the DSSCs application. The Ortho F-substituted dye (LJB-Fo), however, exhibited enhanced light absorption and more efficient intra-molecular charge transport. The bigger Jsc, Voc values of LJB-Fo system predicts its superior DSSC performance. Additionally, LJBs anchored on TiO2 surface via group –COO (LJB-H and LJB-Fo) lead to an indirect mechanism for electron injection. While LJB-Fm preferred to direct electron injection mechanism due to the strong orbital-coupling between sensitizer and the TiO2 substrate.
  • Xin He · Zeng-Xia Zhao · Hong-Xing Zhang
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    ABSTRACT: In this work, we report performed a high level ab initio study on the low-lying electronic states of C6H5OO, utilizing complete active space self-consistent field (CASSCF) and multiconfiguration second-order perturbation theory (CASPT2) method, and the contracted ANO-L basis set have been taken into account. The potential energy curves for the four lowest states associated with the lowest dissociation limit of C6H5OO radical. The calculated results clearly assigned the experimentally observed photodissociation channels leading to C6H5O (X2A, 22A) + O(3Pg) and C6H5 (X2A) + O2(X3Σg−, 11Δg, 11Σg+).
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    Peng Fu · Ran Jia · Chui-Peng Kong · Roberts I Eglitis · Hong-Xing Zhang
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    ABSTRACT: The equation of state (EOS) from virial expansion (VE) is used in this work to pave the way for determining the fugacity coefficients of the hydrogen fluid at arbitrary temperature and pressure. The fugacity coefficients from our VE method have more physical meanings than the empirical values. In this way, the hydrogen storage capacity of a novel material model can be estimated by using few density functional theory (DFT) calculations with the aid of a continuum model. The efficient continuum model can provide a more accurate estimation of the hydrogen storage capacity than the pure DFT calculations. Furthermore, the expensive grand canonical ensemble (mNT) simulations combining with the quantum mechanics methods (i.e., QM/MD-mNT) are unnecessary within this method. The hydrogen fluid can be handled with our VE method at the temperature in the range of 160e773 K. The hydrogen storage capacity and the detailed thermodynamic information of a designed novel material can thereby be estimated by using this method with relatively high accuracy and low computing cost. As an example, the hydrogen storage capacities of the expanded bilayer graphene systems are presented. Our theoretical results agree with the experimental values very well.
    International Journal of Hydrogen Energy 07/2015; DOI:10.1016/j.ijhydene.2015.07.005 · 3.31 Impact Factor
  • Qiao Xue · Ying-Lu Cui · Qing-Chuan Zheng · Hong-Xing Zhang
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    ABSTRACT: BioH, an enzyme of biotin synthesis, plays an important role in fatty acid synthesis which assemble the pimelate moiety. Pimeloyl-acyl carrier protein (ACP) methyl ester, which is long known to be a biotin precursor, is the physiological substrate of BioH. Azelayl methyl ester, which has a longer chain than pimeloyl methyl ester, conjugated to ACP is also indeed accepted by BioH with very low rate of hydrolysis. To date, the substrate specificity for BioH and the molecular origin for the experimentally observed rate changes of hydrolysis by the chain elongation have remained elusive. To this end, we have investigated chain elongation effects on the structures by using the fully atomistic molecular dynamics simulations combined with binding free energy calculations. The results indicate that the substrate specificity is determined by BioH together with ACP. The added two methylenes would increase the structural flexibility by protein motions at the interface of ACP and BioH, instead of making steric clashes with the side chains of the BioH hydrophobic cavity. On the other hand, the slower hydrolysis of azelayl substrate is suggested to be associated with the loose of contacts between BioH and ACP, and with the lost electrostatic interactions of two ionic/hydrogen bonding networks at the interface of the two proteins. The present study provides important insights into the structure-function relationships of the complex of BioH with pimeloyl-ACP methyl ester, which could contribute to further understanding about the mechanism of the biotin synthetic pathway, including the catalytic role of BioH.
    Journal of biomolecular Structure & Dynamics 07/2015; DOI:10.1080/07391102.2015.1068223 · 2.92 Impact Factor
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    ABSTRACT: Cytochrome P450 (CYP) 3A7 plays a crucial role in the biotransformation of the metabolized endogenous and exogenous steroids. To compare the metabolic capabilities of CYP3A7-ligands complexes, three endogenous ligands were selected, namely, dehydroepiandrosterone (DHEA), estrone and estradiol. In this study, a three-dimensional model of CYP3A7 was constructed by homology modeling using the crystal structure of CYP3A4 as the template and refined by molecular dynamics simulation (MD). The docking method was adopted, combined with MD simulation and the Molecular Mechanics Generalized Born Surface Area (MM-GB/SA) method, to probe the ligand selectivity of CYP3A7. These results demonstrate that DHEA has the highest binding affinity, and the results of the binding free energy were in accordance with the experimental conclusion that estrone is better than estradiol. Moreover, several key residues responsible for substrate specificity were identified on the enzyme. Arg372 may be the most important residue as the low interaction energies and the existence of hydrogen bond with DHEA throughout simulation. In addition, a cluster of Phe residues provides a hydrophobic environment to stabilize ligands. The present study provides insights into the structural features of CYP3A7, which could contribute to further understanding of related protein structures and dynamics.
    Journal of biomolecular Structure & Dynamics 06/2015; 33(11):1-33. DOI:10.1080/07391102.2015.1054884 · 2.92 Impact Factor
  • Xi Chen · Fu-Quan Bai · Haitao Wang · Hong-Xing Zhang · Yongan Tang
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    ABSTRACT: The molecular aggregation structure of three D-A cocrystal complexes based on substituted distyrylbenzenes (DSB) was studied by density functional theory calculation. The influence of molecular stacking on molecular interactions, frontier molecular orbitals, charge transport and photophysical properties have been investigated in depth, by comparison of D1-A1, D2-A2 and D2-A2’ pairs with different substituents in D and A monomers. Our results provide not only better understanding of the relationship of D-A configuration and electrical/optical properties, but also the theoretical prediction of novel organic semiconductor materials for the mixed-stack D−A charge-transfer crystal. In particular, the charge-transfer complexes of D1-A1 have been demonstrated as good ambipolar material, while the complexes of D2-A2 and D2-A2’ should conduct as better n-type organic semiconductor materials.
    RSC Advances 05/2015; 5(59). DOI:10.1039/C5RA06497J · 3.84 Impact Factor
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    Mo Xie · Jian Wang · Fu-Quan Bai · Li Hao · Hong-Xing Zhang
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    ABSTRACT: Dye regeneration was a key process to influence lifetime and open-circuit voltage of dye-sensitized solar cells. In order to explore the mechanism of dye regeneration, the intermediate forms of this reaction were searched by first principle calculations in this study. The possible intermediat forms were obtained by analyzing the reactivity of four organic dyes with different donors and two electrolyte ions (I- and Br-). Then camparing their structures,interaction energy and reaction free energy, most appropraite intermediate forms were screened out. Throughout the comparison between I- and Br-, we found that Br-/Br3- could be a good redox couple if the redox potential matched with the energy gap of dye. In particular, steric-hindrance was likely the most infuential factor in determining the intermediate forms. It is suggested that triphenylamine homologues as donor groups may both interact with electrolyte easily and accordingly keep off the electrolyte from semiconductor effectively.
    Dyes and Pigments 04/2015; 120. DOI:10.1016/j.dyepig.2015.03.026 · 3.97 Impact Factor
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    Miao Xie · Jie Chen · Jian Wang · Chui-Peng Kong · Fu-Quan Bai · Ran Jia · Hong-Xing Zhang
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    ABSTRACT: Ruthenium(II) complexes, as the dye sensitizer in the solar cell system, has attracted great interests. In the present study, based on the ruthenium(II) complex N749, new sensitizers have been designed theoretically to increase the stability and the efficiency of dye-sensitized solar cell (DSSC). By investigating the ground state geometries, electronic structures, and spectroscopic properties by density functional theory (DFT) and time-dependent DFT, the orbital components and absorption transition have been obtained. The effect of tripyrrin ligand in the designed new sensitizers can be demonstrated from our results. The results show that the absorption spectra are systematically broadened and red-shifted with the increase sizes of the pyrrole ligands. The important unoccupied orbitals referred to charge transfer are mainly from di/tripyrrin derivative groups. Consequently, the charge transfer to the di/tripyrrin derivative groups has been strengthened. According to our study, the di/tripyrrin derivative ligand is more efficient than the NCS− ligand in absorbing visible light. The calculation results also indicate that the electronic structures of the N749 derived sensitizers are significantly influenced by the different substituted positions of the thienyl groups on di/tripyrrin ligands. Thus, the efficiency of DSSCs would be different. Our research predicted that the Ru(II) complexes containing 5,10-(2-thienyl)-4,6,9,11-tripyrrin ligand may enhance the visible light absorption of DSSC. This is in accordance with the corresponding experiment. These results are expected to assist the molecular design for new dyes in future DSSCs.
    Theoretical Chemistry Accounts 04/2015; 134(4-4):1-14. DOI:10.1007/s00214-015-1645-3 · 2.23 Impact Factor
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    Miao Xie · Jian Wang · Hongqiang Xia · Fu-Quan Bai · Ran Jia · Jin-Gun ren · Hong-Xing Zhang
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    ABSTRACT: The dye sensitizers play an important role in dye-sensitized solar cell (DSSC). Owing to the synthetic challenge and cost of precious metal-complex dyes, increasing researches have been focused on the organic molecule dyes, porphyrin and light metal porphyrins dyes. In this paper, three natural porphyrin derivatives as dyes with TiO2 nanoparticulate model are studied theoretically using density functional theory (DFT) approaches to explore their spectroscopic properties and application future in DSSC. The detailed orbital components and absorption transitions of thses porphyrin derivatives are analyzed from the calculated results. Key parameters of the short-circuit current density (Jsc) including light harvesting efficiency (LHE), electron injection driving force (ΔGinject) and nonlinear optical properties (NLO) were discussed. In addition, the calculated values of open circuit photovoltage (Voc) for these dyes were also presented. The tetrapyrrole macrocycle of porphyrin with central metals Mg or Zn can enrich the absorption strength greatly. Our research reveals that the Zn-porphyrin sensitizer can be used as potential sensitizer for DSSCs due to its best electronic and optical properties and good photovoltaic parameters. This study is expected to understand natural dye sensitizers and assist the molecular design of new dyes for the further DSSC improvement.
    RSC Advances 03/2015; 5(42). DOI:10.1039/C4RA17080F · 3.84 Impact Factor
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    Dong Shen · Chuipeng Kong · Ran Jia · Peng Fu · Hong-Xing Zhang
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    ABSTRACT: The global minimum structures of Mgn clusters have been determined using the so-called "kick method". With the improved DFT method of B3PW91 functional and Grimme's dispersion correction, a series of the most stable structure of Mgn have been found and a novel Mg9 structure has been located. Subsequently, the chemisorption of hydrogen onto Mg clusters was systemically studied. Considering the average adsorption energies and the ratio of Mg and H, we developed a function that can describe the relation between average adsorption energy and number of Mg and H atoms. Our result may be helpful in developing further to other gas chemisorption material.
    The Journal of Physical Chemistry A 03/2015; 119(15). DOI:10.1021/acs.jpca.5b01474 · 2.69 Impact Factor
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    Li-Ming Xie · Fu-Quan Bai · Wei Li · Zhi-Xiang Zhang · Hong-Xing Zhang
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    ABSTRACT: In this work, the effect of regulated host and auxiliary ligand π-conjugation on photophysical properties of a series of Ir(III) carbene complexes are examined by using the start-of-the-art theoretical methods. According to our results, all of the lowest-lying and strongest absorptions can be assigned as a mixed ligand-to-ligand/metal-to-ligand charge transfer (LLCT/MLCT) character, but the different ways of the introduced phenyl have a great effect on the absorption wavelength variation. In addition, the charge transfer characters of lowest-lying emission have some minute differences. What is more, when the extension of π-conjugation is broken, the emission wavelength can be effectively retained due to the similar emission charge transfer related electronic density distribution of occupied molecular orbital and unoccupied molecular orbital. However, the larger π-conjugation can give rise to the remarkably blue-shifted emission. This blue-shifted emission can be attributed to the alteration of transition character from intense interaction between nearly degenerated unoccupied molecular orbitals. Through the evaluation of the spin-orbit coupling (SOC) effect, we can gain the deeply understanding concerning the radiative decay rate processes. These results reveal that the larger π-conjugation can also lead to the higher quantum efficiency due to the larger radiative decay and smaller nonradiative decay rate. Our theoretical studies highlight the role of π-conjugation of host and auxiliary ligand, thus, can pave the way for the design of novel and efficient blue phosphorescence materials.
    Physical Chemistry Chemical Physics 03/2015; 17(15). DOI:10.1039/C5CP00211G · 4.49 Impact Factor
  • Zhi-Xiang Zhang · Fu-Quan Bai · Li Li · Hong-Xing Zhang
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    ABSTRACT: Density functional theory (DFT) calculations are utilized to analyze a novel S,S-dioxide diarylethene of which, contrary to general ones, ring-closing happens under visible light (436 nm) and ring-opening arises in ultraviolet light (365 nm). The asymmetrical structure and the oxidized S atoms alter the continuity and switch method of the conjugation system between the two isomers. The role and position of the substituent affects the intramolecular electron transfer during reaction and results in changes in conversion ratio and quantum yield. Based on the diarylethene, we designed new dyads in which ring-closing and -opening of the two diarylethene parts in one molecule proceed simultaneously under a single wavelength. The photocyclization on one section of the molecule does not limit but facilitate the photocycloreversion on the other section.
    New Journal of Chemistry 03/2015; 39(3). DOI:10.1039/C4NJ01471E · 3.09 Impact Factor
  • Li Li · Fu-Quan Bai · Hong-Xing Zhang
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    ABSTRACT: The ring-closing reaction occurs at the lowest singlet excited state commonly when the open-form dithienylethene is irradiated at about 300 nm. And connecting the dithienylethene and platinum-terpyridyl segment to be a complex through an ethynyl linker or an ethynyl-ether linker, a lower-energy light at 425 nm can also arouse this ring-closing reaction. Through the calculation of the energy levels, we propose the ring-closing process as follows. The light absorbed by the platinum-terpyridyl unit excites the molecule to a singlet excited state. Meanwhile, this electronic state of the molecule transfers to the lowest triplet excited state through intersystem crossing and internal conversion. When absorbs energy from the environment, this state goes up to a higher triplet state around the dithienylethene part, where the ring-closing reaction takes place. Moreover, different patterns of linkers bring about different efficiency of the reaction. And a direct shared linker may facilitate the ring-closing process. In addition, the conjugated linker also causes the maximum wavelength of the complex red shift, because the energy gap between the involved frontier molecular orbitals becomes lower.
    The Journal of Physical Chemistry A 03/2015; 119(12). DOI:10.1021/jp412562j · 2.69 Impact Factor
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    Hong-Qiang Xia · Jian Wang · Fu-Quan Bai · Hong-Xing Zhang
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    ABSTRACT: A series of organic donor-pi-acceptor dyes with difference in pi spacer have been designed and investigated theoretically as sensitizers for application in dye-sensitized solar cells. Density functional theory and time-dependent density functional theory calculations reveal how the additional electron-withdrawing diketopyrrolopyrrole unit and pi spacer order influence the physical properties of the dyes, including spectral response, light harvesting efficiency, and electron injection rate. The results show that auxiliary acceptor leads to the greatly red-shifted of the charge-transfer absorption band. Meanwhile, the number and sort order of thiophene groups can significantly tune the orbital energy levels and change the electronic transition processes. The thiophene groups locating between triphenylamine and diketopyrrolopyrrole units would conduce to the light absorption and electron injection efficiency. The results also suggest that the donor-acceptor-pi-acceptor type dyes have indirect electron injection mode compared with the direct mode in the dyes without containing diketopyrrolopyrrole.
    Dyes and Pigments 02/2015; 113:87–95. DOI:10.1016/j.dyepig.2014.07.033 · 3.97 Impact Factor
  • Lin Chen · Qing-Chuan Zheng · Hong-Xing Zhang
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    ABSTRACT: A novel, highly conserved chromatin protein, Cren7 is involved in regulating essential cellular processes such as transcription, replication and repair. Although mutations in the DNA-binding loop of Cren7 destabilize the structure and reduce DNA-binding activity, the details are not very clear. Focused on the specific Cren7-dsDNA complex ( PDB code 3LWI), we applied molecular dynamics (MD) simulations and the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) free energy calculation to explore the structural and dynamic effects of W26A, L28A, and K53A mutations in comparison to the wild-type protein. The energetic analysis indicated that the intermolecular van der Waals interaction and the nonpolar solvation term play an important role in the binding process of Cren7 and dsDNA. Compared with the wild type Cren7, all the studied mutants W26A, L28A, and K53A have obvious reduced binding free energies with dsDNA in the reduction of the polar and/or nonpolar interactions. These results further elucidated the previous experiments to comprehensive understanding the Cren7- DNA interaction. Our work also would provide support to understand the interactions of proteins with nucleic acids.
    Physical Chemistry Chemical Physics 01/2015; 17(8). DOI:10.1039/C4CP05413J · 4.49 Impact Factor
  • Miao Xie · Jie Chen · Jian Wang · Chui-Peng Kong · Fu-Quan Bai · Ran Jia · Hong-Xing Zhang
    Theoretical Chemistry Accounts 01/2015; 134(4):1-14. · 2.23 Impact Factor

Publication Stats

2k Citations
642.92 Total Impact Points


  • 2002–2015
    • Jilin University
      • State Key Lab of Theoretical and Computational Chemistry
      Yung-chi, Jilin Sheng, China
  • 2012
    • Harbin Institute of Technology at Weihai
      Wei-hai-shih, Shandong Sheng, China
  • 2003
    • The University of Hong Kong
      • Department of Chemistry
      Hong Kong, Hong Kong