3Dorigo A E,Houk K N.Proximity Effects on Organic Reactivity:Development of force fields from quantum chemical calculations,and application to the study of organic reaction rates[J].J Am Chem Soc,1987,109:3 698.
4Westheimer F H,Hager J E.The theory of the racemization of optically active derivatives of diphenyl[J].J Chem Phys,1946,14:773.
5Rappe A K,Goddard W A.Ab initio calculations of the electronic structure of these systems are in progress to clarify the description of the bonding in these molecules[J]J Phys Chem,1991,95:3 358.
6Frenkel Smith.分子模拟-从算法到应用[M].北京:化学工业出版社,2004.
7杨玉良.高分子中Monte Carlo方法[M].上海:复旦大学出版社,2001.
8Delley B.The conductor-like screening model for polymers and surfaces[J].Mol Sim,2006,32(2):117.
9Andzehn J,Koelmel Ch,Klamt A.Incorporation of solvent effocts into density functional calculations of molecular energies and geometries[J].J Chem Phys,1995,103(21):9 312-9 320.
10Klamt A.COSMO-RS from quantum chemistry to fluid phase thermodynamics and drug design[M].Elsevier Science Publishing Company,2005.
