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| 1 | The resonance peak theory of reflection Guided-mode Resonance Filters显示文摘 | Fu Kexiang Wang Zhiheng Zhang Qizhi | 1999 | Chinese Journal of Lasers1999，8，4： | 1 |
| 2 | Explicit solvent model for spectral shift of acrolein and simulation with molecular dynamics显示文摘By introducing the concept of spring energy of permanent dipole and taking the conforma-tions of solvent molecules into account,the formulas of electrostatic solvation energy in equilibrium and nonequilibrium are derived from the explicit solvent scheme,with the spatial distribution of the discrete permanent charges and induced dipoles of the sol-vent molecules involved. The energy change of sol-ute due to the variation of wave function from the case of vacuum to that in solution is estimated by treating the solvent effect as external field in the it-eration cycles of the self-consistent field. The ex-pression for spectral shift is deduced and applied to the processes of light absorption and emission in solution. According to the new formulations,the av-eraged solvent electrostatic potential/molecular dy-namics program is modified and adopted to investi-gate the equilibrium solvation energy of water mole-cule and spectral shift of acrolein. | ZHU Quan LIU Jifeng FU Kexiang HAN Keli LI Xiangyuan | 2006 | Chinese Science Bulletin2006，51，24： | 1 |
| 3 | Thermodynamics for nonequilibrium solvation and numerical evaluation of solvent reorganization energy显示文摘This work presents a thermodynamic method for treating nonequilibrium solvation. By imposing an extra electric field onto the nonequilibrium solvation system, a virtual constrained equilibrium state is prepared. In this way, the free energy difference between the real nonequilibrium state and the con-strained equilibrium one is simply the potential energy of the nonequilibrium polarization in the extra electronic field, according to thermodynamics. Further, new expressions of nonequilibrium solvation energy and solvent reorganization energy have been formulated. Analysis shows that the present formulations will give a value of reorganization energy about one half of the traditional Marcus theory in polar solvents, thus the explanation on why the traditional theory tends to overestimate this quantity has been found out. For the purpose of numerical determination of solvent reorganization energy, we have modified Gamess program on the basis of dielectric polarizable continuum model. Applying the procedure to the well-investigated intramolecular electron transfer in biphenyl-androstane-naphthyl and biphenyl-androstane-phenanthryl systems, the numerical results of solvent reorganization energy have been found to be in good agreement with the experimental fittings. | LI XiangYuan WANG JingBo MA JianYi FU KeXiang HE FuCheng | 2008 | Science China Chemistry2008，51，12： | 1 |
| 4 | A modal theory and recursion RTCM algorithm for gratings of deep grooves and arbitrary profile显示文摘 | Fu Kexiang Wang Zhiheng Zhang Dayong | 1999 | Science in China : Series A1999，42，： | 1 |
| 5 | A modal theojry and m RTCM algorithm for gratings of deep grooves and arbitrary profile 显示文摘 | FU Kexiang WANG Zhiheng ZHANG Dayue | 1999 | SCIENCE IN CHINA1999，42，6： | 1 |
| 6 | A modal theory and the recursion RTCM algorithm for gratings of deep grooves and arbitrary profile显示文摘 | WANG Zhiheng ZHANG Dayue | 1996 | Science in China series A1996，42，6： | 1 |
| 7 | Single-sphere model for solvent reorganization energy and its application to electron transfer显示文摘In this work, the authors give detailed deductions and develop the single-sphere model of solvent reorganization energy in electron transfer with point dipole approximation. At the level of DFT/6- 31++G**, the electron transfer between 7,7,8,8-tet-racyanoquinodimethane and its anion has been investigated. Using the novel single-sphere model, the authors evaluate the solvent reorganization energy of this system, and the computational result proves rational in comparison with the experimental estimations. | ZHOU Chongwen ZHU Quan FU Kexiang LI Xiangyuan | 2006 | Chinese Science Bulletin2006，51，8： | 0 |
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