%0 Journal Article
%T 基于全极化连续介质模型计算溶液分子的第一原理电子结构理论方法的发展和应用
%A 湛昌国
%J 物理化学学报
%D 2011
%X thisisabriefreviewofsomerecentprogressinthedevelopmentandapplicationoffirstprincipleselectronicstructureapproachesformoleculesinsolution.inparticular,itaccountsforthebackground,theoreticalfeatures,andrepresentativeapplicationsofarecentlydeveloped,trulyaccuratecontinuumsolvationmodelwhichisknownassurfaceandvolumepolarizationforelectrostatics(svpe)orfullypolarizablecontinuummodel(fpcm)inliterature.thefpcm-basedfirst-principleselectronicstructureapproacheshavebeenwidelyemployedtostudyavarietyofchemicalandbiochemicalproblemsandserveasanintegratedpartofvariouscomputationalprotocolsforrationaldrugdesign.someperspectiveofthefutureofthefpcm-basedfirst-principleselectronicstructureapproachesisalsogiven.
%K solvation
%K solventeffect
%K electronicstructuretheory
%K continuummodel
%U http://www.whxb.pku.edu.cn/CN/abstract/abstract27336.shtml