计算化学实验室
实验室基于理论与计算化学的基础理论来解释物理、材料、能源、化学、生物等领域的科学问题。
教师：李象远 教授；王繁 教授；傅克祥 教授；任海生 副研究员
博士：明美君；毕婷君；
硕士：徐龙坤；苏英丽；黎红艳；牟杰
联培博士：周少渊（吉林大学理论化学研究所）
研究内容
1. 非平衡溶剂化理论的发展与应用
论证了Marcus“溶液中的电子转移”诺贝尔奖理论中存在的理论错误，基于热力学约束平衡原理，发展了非平衡溶剂化新理论体系，在连续介质理论框架下获得了非平衡溶剂化自由能和溶剂重组能的正确表示，建立了解析解和数值解方法，解决了Marcus理论高估电子转移溶剂效应的历史问题。
2. 多尺度分子动力学模拟
模拟生物蛋白构象变化，膜与蛋白相互作用，酶催化反应，离子通道，DNA光解酶与聚合酶催化机理，药物分子设计。
3.发展量子化学计算程序
基于Q-Chem，Gamess，Charmm等计算化学程序包，开发计算体系电子转移，电子吸收和发射光谱，质子耦合电子转移等化学反应的程序。
四川大学李象远课题组建立的非平衡溶剂化新理论及计算程序近日在商业软件包Q-Chem5.4中发布（https://manual.q-chem.com/5.4/topic_pcm-em.html#subsubsec:noneq-PCM），基于该新理论开发的溶剂效应下电子吸收和发射光谱计算程序代码提供用户使用。这标志着团队长达20多年的原创性理论成果取得了新的进展。
近年发表文章
1. Xu, L. K., Bi, T. J., Ming, M. J., Wang, J. B. & Li, X. Y. Photoinduced charge-transfer electronic excitation of tetracyanoethylene/tetramethylethylene complex in dichloromethane. Chem Phys Lett 679, 158-163 (2017).
2. Ming, M. J., Xu, L. K., Wang, F., Bi, T. J. & Li, X. Y. Theoretical study on electronic excitation spectra: A matrix form of numerical algorithm for spectral shift. Chemical Physics 492, 27-34 (2017).
3. Ming, M. J., Wang, F., Ren, H. S. & Li, X. Y. Novel nonequilibrium solvation theory for calculating the vertical ionization energies of alkali metal cations and DNA bases in aqueous. Theor Chem Acc 137 (2017).
4. Bi, T.-J., Xu, L.-K., Wang, F., Ming, M.-J. & Li, X.-Y. Solvent effects on excitation energies obtained using the state-specific TD-DFT method with a polarizable continuum model based on constrained equilibrium thermodynamics. Phys Chem Chem Phys 19, 32242-32252 (2017).
5. Ming, M. J., Bi, T. J. & Li, X. Y. Nonequilibrium Solvation Theory Based on Constrained Equilibrium Principle and Its Applications. Chem J Chinese U 36, 2256-2261 (2015).
6. Li, X. Y. An Overview of Continuum Models for Nonequilibrium Solvation: Popular Theories and New Challenge. Int J Quantum Chem 115, 700-721 (2015).
7. Li, J., Ren, H. S., Ma, J. Y. & Li, X. Y. Spectral Shift of pi ->pi* Transition for p-Nitroaniline Based on a New Expression of Nonequilibrium Solvation Energy. Chinese J Chem Phys 27, 181-188 (2014).
8. Bi, T. J., Ming, M. J., Ren, H. S., Ma, J. Y. & Li, X. Y. Numerical solution of solvent reorganization energy and its application in electron transfer reaction. Theor Chem Acc 133, 1-6 (2014).
9. Ren, H. S., Ming, M. J., Zhu, J., Ma, J. Y. & Li, X. Y. Solvent effect on UV/Vis absorption and emission spectra in aqueous solution based on a modified form of solvent reorganization energy. Chem Phys Lett 583, 213-217 (2013).
10. Ren, H. S., Ming, M. J., Ma, J. Y. & Li, X. Y. Theoretical Calculation of Reorganization Energy for Electron Self-Exchange Reaction by Constrained Density Functional Theory and Constrained Equilibrium Thermodynamics. Journal of Physical Chemistry A 117, 8017-8025 (2013).
11. Wu, H. Y., Ren, H. S., Zhu, Q. & Li, X. Y. A modified two-sphere model for solvent reorganization energy in electron transfer. Phys Chem Chem Phys 14, 5538-5544 (2012).
12. Ren, H. S., Li, Y. K., Zhu, Q., Zhu, J. & Li, X. Y. Spectral shifts of the n -> pi* and pi -> pi* transitions of uracil based on a modified form of solvent reorganization energy. Phys Chem Chem Phys 14, 13284-13291 (2012).