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  1. No Access

    Article

    Molecular structure and spectroscopic properties of two radicals of C4H2N: a DFT study

    The cyano propargyl radical (CH2C3N and HC3HCN) is important reaction intermediate in both combustion flames and extraterrestrial environments such as cold molecular clouds and circumstellar envelopes of carbon ...

    **aomin Song, Meishan Wang, Yanliang Zhao, Chuanlu Yang… in Journal of Molecular Modeling (2023)

  2. No Access

    Article

    Spectroscopic constants and anharmonic force field of dithioformic acid and its isomers: a theoretical study

    The potential astronomical interest dithioformic acid (trans-HC(= S)SH) exists five isomers and has received considerable attention of astronomical observation in recent years. The different positions of H atoms ...

    Weixiu Pang, **aomin Song, Yunbin Sun, Meishan Wang in Journal of Molecular Modeling (2022)

  3. No Access

    Article

    Aggregation behavior of partially contacted graphene sheets in six-carbon alkanes: all-atom molecular dynamics simulation

    Molecular dynamics simulations are used to investigate the aggregation of the cross-contacted and non-cross-contacted graphene sheets in n-hexane, 2,3-dimethylbutane, and cyclohexane solvents. The results show...

    Shenghui Chen, Quanjiang Li, Di He, Yanli Liu, Li Wang… in Journal of Molecular Modeling (2022)

  4. No Access

    Article

    Ab initio study of spectroscopic properties at anharmonic force fields of LiNH2

    This work presents a systematic investigation of the spectroscopic properties at anharmonic force fields of ground electronic state ( ...

    Shanshan Ma, Meishan Wang, Yanli Liu, Chuanlu Yang… in Journal of Molecular Modeling (2021)

  5. No Access

    Article

    Optoelectronic properties of Mg do** GaN nanowires

    To investigate the influences of Mg do** and different do** sites on the electronic structures and optoelectronic properties of GaN nanowires, models of GaN, GaN(Mg)–Sur, GaN(Mg)–Sub and GaN(Mg)–Cor are bu...

    Yike Kong, Lei Liu, Sihao **a, Yu Diao, Honggang Wang… in Optical and Quantum Electronics (2016)

  6. No Access

    Article

    Theoretical study of spectroscopic constants and anharmonic force field of SiF2

    The equilibrium structure, spectroscopy constants, and anharmonic force field of SiF2 have been investigated at MP2, B3LYP, and B3PW91 levels of theory employing two basis sets cc-pVQZ and cc-pVTZ, respectively. ...

    **g Li, Meishan Wang, Chuanlu Yang, Meizhong Ma… in Journal of Molecular Modeling (2015)

  7. No Access

    Article

    Cesium, oxygen coadsorption on AlGaN(0001) surface: experimental research and ab initio calculations

    Cs, O activation experiment of Al0.24Ga0.76N photocathodes was carried out and the photocurrent variation was recorded. Then first principle calculations were performed to study Cs, O coadsorption on Al0.25Ga0.75

    Mingzhu Yang, Benkang Chang, Meishan Wang in Journal of Materials Science: Materials in… (2015)

  8. No Access

    Chapter and Conference Paper

    Boundedness Estimates to a Steady State Nonlinear Fourth Order Elliptic Equation

    In the paper, we study a fourth order partial differential equation which appears in the description of the motion of a very thin layer of viscous incompressible fluids and in the phase transformation theory. ...

    Bo Liang, **aoming Dai, Meishan Wang in Proceedings of the 2012 International Conf… (2014)

  9. No Access

    Article

    Excited-state hydrogen bonding dynamics of methyl isocyanide in methanol solvent: A DFT/TDDFT study

    The time-dependent density functional theory (TDDFT) method was performed to investigate the hydrogenbonding dynamics of methyl cyanide (MeNC) as hydrogen bond acceptor in hydrogen donating methanol (MeOH) sol...

    Hongfei Wang, Meishan Wang, Mingliang **n, Enfu Liu… in Central European Journal of Physics (2011)

  10. No Access

    Article

    Molecule dynamics and combined QM/MM study on one-carbon unit transfer reaction catalyzed by GAR transformylase

    Both a molecule dynamic study and a combined quantum mechanics and molecule mechanics (QM/MM) study on Glycinamide ribonucleotide transformylase (GAR Tfase) catalytic mechanism are presented. The results indic...

    Qing-An Qiao, Yueqing **, Zhengting Cai… in Central European Journal of Chemistry (2005)

  11. No Access

    Article

    Dynamical Lie algebra method for highly excited vibrational state of asymmetric linear tetratomic molecules

    The highly excited vibrational states of asymmetric linear tetratomic molecules are studied in the framework of Lie algebra. By using symmetric groupU 1(4)U 2(4)⊗U ...

    Dongtai Feng, Shiliang Ding, Meishan Wang in Science in China (Series G) (2003)