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Accurate prediction of thermodynamic properties of alkyl peroxides by combining density functional t
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  • 相关项目：有机体系光诱导电子转移及其溶剂效应
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有机体系光诱导电子转移及其溶剂效应
期刊论文 29
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基于三维分子描述符的埃坡霉素类衍生物抗癌活性预测
A theoretical study on dual fluorescence of 4-dimethylaminopyridine by polarizable continuum model
二氯二氰基苯醌及其阴离子自交换电子转移反应的理论研究
Continuous medium theory for non-equilibrium solvation: IV. Solvent reorganization energy of electro
Thermodynamics for nonequilibrium solvation and numerical evaluation of solvent reorganization energ
HYDRATION FREE ENERGY AND ABSORPTION SPECTRUM OF AN EXTRA ELECTRON IN WATER BY QUANTUM-CONTINUUM MOD
Single-sphere model for solvent reorganization energy and its application to electron transfer
Solvent reorganization energy of electron transfer by a modified ellipsoidal cavity model
Theoretical investigation of spectral properties and tautomerization mechanism of 2-aminopurine
A single sphere model for absorption spectrum of interface molecule and its application to predicati
Explicit solvent model for spectral shift of acrolein and simulation with molecular dynamics
细菌紫红质中APS85和APS212在质子转移的分子模拟
Solvent reorganization energy and electronic coupling for intrarnolecular electron transfer in biphe
An ab initio/Rice-Ramsperger-Kassel-Marcus prediction of rate constant and product branching ratios
细菌紫红质中氢键相互作用和质子转移机理的分子模拟
电子转移溶剂重组能的单球模型及其应用