物理化学学报
物理化學學報
물이화학학보
ACTA PHYSICO-CHIMICA SINICA
2011年
1期
1-10
,共10页
Solvation%Solvent effect%Electronic structure theory%Continuum model
This is a brief review of some recent progress in the development and application of firstprinciples electronic structure approaches for molecules in solution.In particular,it accounts for the background,theoretical features,and representative applications of a recently developed,truly accurate continuum solvation model which is known as Surface and Volume Polarization for Electrostatics(SVPE)or Fully Polarizable Continuum Model(FPCM)in literature.The FPCM-based first-principles electronic structure approaches have been widely employed to study a variety of chemical and biochemical problems and serve as an integrated part of various computational protocols for rational drug design.Some perspective of the future of the FPCM-based first-principles electronic structure approaches is also given.
