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  1. No Access

    Article

    Improving the stability of 2-phenyl-1,3-dimethyl imidazolium cations under alkaline conditions through various substitution strategies

    The effects of various substituents at different substitution positions on the stability of imidazolium cations were investigated by studying the degradation reactions of several substituted 2-phenyl-1,3-dimet...

    Tiancheng **ang, Hongyan Si in Theoretical Chemistry Accounts (2024)

  2. Article

    Open Access

    VGSC-DB: an online database of voltage-gated sodium channels

    As an important member of ion channels family, the voltage-gated sodium channel (VGSC/Nav) is associated with a variety of diseases, including epilepsy, migraine, ataxia, etc., and has always been a hot target fo...

    Gaoang Wang, Jiahui Yu, Hongyan Du, Chao Shen, Xujun Zhang… in Journal of Cheminformatics (2022)

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  3. Article

    Open Access

    Integrating concept of pharmacophore with graph neural networks for chemical property prediction and interpretation

    Recently, graph neural networks (GNNs) have revolutionized the field of chemical property prediction and achieved state-of-the-art results on benchmark data sets. Compared with the traditional descriptor- and ...

    Yue Kong, **aoman Zhao, Ruizi Liu, Zhenwu Yang, Hongyan Yin… in Journal of Cheminformatics (2022)

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  4. No Access

    Article

    Theoretical study of the radical–radical reactions between HOCH2OO and OH

    The reaction mechanism of HOCH2OO with OH was elucidated through density functional theory calculations, which indicated that the reaction could occur on two potential energy surfaces. On the singlet PES, the maj...

    Hongyan Si, Tiancheng **ang in Theoretical Chemistry Accounts (2022)

  5. No Access

    Article

    Strain-tuned mechanical, electronic, and optoelectronic properties of two-dimensional transition metal sulfides ZrS2: a first-principles study

    Two-dimensional semiconductor material zirconium disulfide (ZrS2) monolayer is a new promising material with good prospects for nanoscale applications. Recently, a new zirconium disulfide (ZrS2) monolayer with a ...

    Qi Song, **n Liu, Hui Wang, **aoting Wang, Yuxiang Ni… in Journal of Molecular Modeling (2022)

  6. No Access

    Article

    Which triel bond is stronger? TrHX⋯H2Y versus TrH2X⋯H2Y (Tr = Ga, In; X = F, Cl, Br, I; Y = O, S)

    Triel bond, a recent emerging noncovalent interaction, has attracted extensive attention from physical and chemical scientists. Some triel atoms, such as Ga and In atoms, theirs valence, can be bivalent, triva...

    **aoting Wang, Yuchun Li, Hui Wang, Yuxiang Ni… in Theoretical Chemistry Accounts (2021)

  7. No Access

    Article

    Influence of halogen atom substitution and neutral HCN/anion CN− Lewis base on the triel-bonding interactions

    Triel-bonding interactions composed of Lewis acid TrOHH2/TrOH2X/TrOHX2 (Tr = B, Al, Ga; X = F, Cl, Br) molecule and Lewis base neutral HCN or anionic CN− molecule are of research significance in bond properties, ...

    Yuchun Li, **aoting Wang, Hui Wang, Yuxiang Ni… in Journal of Molecular Modeling (2021)

  8. No Access

    Article

    Atomic structure and electrical property of ionic liquids at the MoS2 electrode with varying interlayer spacing

    Understanding the structure and properties at the electrolyte-electrode interface is vital for the rational design of the supercapacitors or other electrochemical devices. In this work, we explored the influen...

    Meichen Wang, Yanlei Wang, Minjie Li, Sufan Wang… in Journal of Molecular Modeling (2021)

  9. No Access

    Chapter

    Molecular orbital interpretation of the metal–metal multiple bonding in coaxial dibenzene dimetal compounds of iron, manganese, and chromium

    Both coaxial and perpendicular singlet spin state structures are found for the dibenzene dimetal complexes (C6H6)2M2 (M = Fe, Mn, and Cr) using density functional theory. For (C6H6)2M2 (M = Fe, Mn), the coaxial s...

    Hui Wang, Dong Die, Hongyan Wang, Yaoming **e, R. Bruce King… in Thom H. Dunning, Jr. (2015)

  10. No Access

    Article

    Reaction of Np atom with H2O in the gas phase: reaction mechanisms and ab initio molecular dynamics study

    The gas-phase reaction of an Np atom with H2O was investigated using density functional theory and ab initio molecular dynamics. The reaction mechanisms and the corresponding potential energy profiles for differe...

    Peng Li, Wenxia Niu, Tao Gao, Hongyan Wang in Journal of Molecular Modeling (2014)

  11. No Access

    Article

    Molecular orbital interpretation of the metal–metal multiple bonding in coaxial dibenzene dimetal compounds of iron, manganese, and chromium

    Both coaxial and perpendicular singlet spin state structures are found for the dibenzene dimetal complexes (C6H6)2M2 (M = Fe, Mn, and Cr) using density functional theory. For (C6H6)2M2 (M = Fe, Mn), the coaxial s...

    Hui Wang, Dong Die, Hongyan Wang, Yaoming **e… in Theoretical Chemistry Accounts (2014)

  12. No Access

    Article

    The substitution reaction of (CNC)Fe−2N2 with CO

    The substitution mechanism of two N2 ligands in (CNC)Fe−2N2 replaced by CO was studied theoretically at the B3LYP/LACVP* level. Both SN1 and SN2 mechanisms were considered. The calculated results for the gas phas...

    Hongyan Liu, Shuangshuang Liu, **ang Zhang in Journal of Molecular Modeling (2013)

  13. No Access

    Chapter

    New Organoboranes in “Frustrated Lewis Pair” Chemistry

    The chemistry of “frustrated Lewis pairs” (FLPs) has become a rapidly evolving field since it was introduced 6 years ago. It offers new strategies for small molecule activation and organic synthesis which have...

    Zhenpin Lu, Hongyan Ye, Huadong Wang in Frustrated Lewis Pairs II (2013)

  14. No Access

    Article

    Crystal structure and thermal decomposition mechanism of a 5-aminotetrazole copper(II) complex

    A novel 5-aminotetrazole mixed ligands complex of formula [Cu(PTS)2(ATZ)2(H2O)2] (C16H24CuN10O8S2, PTS = p-toluenesulfonate, ATZ = 5-aminotetrazole) has been obtained by the reaction of 5-aminotetrazole with copp...

    Hongyan Chen, Tonglai Zhang, Jianguo Zhang in Structural Chemistry (2012)

  15. No Access

    Article

    Multi-scales association modeling of membrane water resistance indexes

    In order to quantify and predict the water resistance of membrane, a multi-scales association model was built up based on the Fick’s second law. Two water resistance indexes, balance time and seepage velocity,...

    Haitao Zhang, Zaihang Zheng, Xuejun Cui, Hongyan Wang… in Journal of Mathematical Chemistry (2010)

  16. No Access

    Article

    Synthesis, characterization and spectra studies on Zn(II) and Cu(II) complexes with thiocarbamide ligand containing Schiff base group

    The ligand of 4-phenyl-1-(1-phenylethylidene)thiosemicarbazide (HL) and its metal complexes of ZnL2 (1) and CuL2 (2) have been synthesized. Elemental analysis, IR and X-ray single crystal diffraction characteriza...

    Hongyan Wang, Pusu Zhao, Delong Shao, **g Zhang, Yulan Zhu in Structural Chemistry (2009)

  17. No Access

    Article

    Multi-objective simultaneous prediction of waterborne coating properties

    Multi-objective simultaneous prediction of waterborne coating properties was studied by the neural network combined with programming. The conditions of network with one input layer, three hidden layers and one...

    Haitao Zhang, Yuan Zhou, ** Cheng, Sunhua Deng… in Journal of Mathematical Chemistry (2009)

  18. No Access

    Article

    Theoretical study of water-assisted hydrolytic deamination mechanism of adenine

    The water-assisted hydrolytic deamination mechanism of adenine was studied using density functional method at B3LYP/6-311G(d,p) level. Intrinsic reaction coordinate (IRC) calculations were performed on the tra...

    Hongyan Zheng, Fancui Meng in Structural Chemistry (2009)

  19. No Access

    Article

    Supramolecular self-assembly of two Cu(II) complexes with 1,2,4-triazole derivatives: syntheses, crystal structures and magnetic properties

    Two two-dimensional coordination complexes, {[Cu4(BTM)6(OPA)4] · 4DMF · 3H2O} n (1) and {[Cu(BDTM)(OH)](ClO4) · 2H2O} n (2) (BTM = bis(1,2,4-t...

    Lei Zhang, Yun Ling, **g Li, Hongyan Gao in Structural Chemistry (2008)

  20. No Access

    Article

    Computer Simulation of Surface Tension for Complex Emulsion System

    The computer simulation of surface tension for the complex emulsion systems of polytetrafluoroethylene (PTFE) modified polyacrylate were carried out in this paper. A mathematical model was founded using statis...

    Wenyong Jiang, Zhengxia Chen, Yunhong Liu, Haifeng Zou… in Journal of Mathematical Chemistry (2005)