296.Stern，H.A.；Berne，B.J.，Quantumeffectsinliquidwater：Path-integralsimulationsofaflexibleandpolarizableabinitiomodel，J.Chem.Phys.2001，115：7622-7628.
297.Niesar，S.R.；Corongiu，G.；Clementi，E.；Keller，G.R.；Bhattacharya，D.K.，MolecularDynamicsSimulationsofLiquidWaterUsingtheNCCAbInitioPotential，J.Phys.Chem.1990，94：
7949-7956.
298.Corongiu，G.；Clementi，E.，SoulatedWaterMoleculesandHydrogen-BridgedNetworksinLiquidWater，J.Chem.Phys.1993，98：2241-2249.
299.Soetents，J.-C.；Costa，M.T.C.M.；Millot，C.，RESEARCHNOTEStaticdielectricconstantofthepolarizableNCCwatermodel，Mol.Phys.1998，94：577-579.
300.LaasonenK.；Sprik，M.；Parrinello，M.；Car，R.，“AbInitio”LiquidWater，J.Chem.Phys.1993，99：
9080-9089.
301.DellSite，L.；Alavi，A.；Lynden-Bell，R.M.，Theelectrostaticpropertiesofwatermoleculesincondensedphases：anabinitiostudy，Mol.Phys.1999，96：1683.
302.Silvestralli，P.L.；Parrinello，M.，WaterMoleculeDipoleintheGasandintheLiquidPhase，Phys.
Rev.Lett.1999，82：3308-3311.
303.Batista，E.R.；Xantheas，S.S.；Jónsson，H.，MultipolemomentsofwatermoleculesinclustersandiceIhfromfirstprinciplescalculations，J.Chem.Phys.1999，111：6011-6015.
304.Silvestrelli，P.L.；Parrinello，M.，Structural，electronic，andbondingpropertiesofliquidwaterfromfirstprinciples，J.Chem.Phys.1999，111，3572-3580.
305.Silvestrelli，P.L.；Bernasconi，M.；Parrinello，M.，AbInitioMolecularDynamicsofIonSolvation.
TheCaseofBe2+inWater，Chem.Phys.Lett.1997，273：360-366.
306.Wood，R.H.；Yezdimer，E.M.；Sakane，S.；Barriocanal，J.A.；Doren，D.J.，FreeEnergiesofSolvationwithQuantumMechanicalInteractionEnergiesfromClassicalMechanicsMethod，J.
Chem.Phys.1999，110：1329.
307.Tongraar，A.；LiedlK.R.；Rode，B.M.，TheHydrationShellStructureofLi+InvestigatedbyBorn-OppenheimerabInitioQM/MMDynamics，Chem.Phys.Lett.1998，286：56-64.
308.Curtiss，L.A.；Halley，J.W.；Hautman，J.；Rahman，A.，NonadditivityofabInitioPairPotentialsforMolecularDynamicsofMultivalentTransitionMetalIonsinWater，J.Chem.Phys.1987，86：
2319-2327.
309.Dang，L.X.；Rice，J.E.；Caldwell，J.；Kollman，P.A.，IonSolvationinPolarizableWater：MolecularDynamicsSimulations，J.Am.Chem.Soc.1991，113：2481.
310.Dang，L.X.；Smith，D.E.，MolecularDynamicsSimulationsofAqueousIonicClustersUsingPolarizableWater，J.Chem.Phys.1993，99：6950-6956.
311.Smith，D.E.；Dang，L.X.，ComputerSimulationsofNaClAssociationinPolarizableWater，J.Chem.
Phys.1994，100：3757-3766.
312.Koneshan，S.；Rasaiah，J.C.；Dang，L.X.，ComputerSimulationStudiesofAqueousSolutionsatAmbientandSupercriticalConditionsUsingEffectivePairPotentialandPolarizablePotentialModelsforWater，J.Chem.Phys.2001，114：7544-7555.
313.Perera，L.；Berkowitz，M.L.，Many-BodyEffectsinMolecularDynamicsSimulationsofNa+(H2O)nandCl-(H2O)nClusters，J.Chem.Phys.1991，95：1954-1963.
314.Dang，L.X.，DevelopmentofNonadditiveIntermolecularPotentialsUsingMolecularDynamics：
SolvationofLi+andF-IonsinPolarizableWater，J.Chem.Phys.1992，96：6970-6977.
315.Caldwell，J.；Dang，L.X.；Kollman，P.A.，ImplementationofNonadditiveIntermolecularPotentialsbyUseofMolecularDynamics：DevelopmentofaWater-WaterPotentialandWater-IonClusterInteractions，J.Am.Chem.Soc.1990，112：9144-9147.
316.Remsungnen，T.；Rode，B.M.，QM/MMMolecularDynamicsSimulationoftheStructureofHydratedFe(II)andFe(III)Ions，J.Phys.Chem.A2003，107：2324-2328.
317.Periole，X.；Allouche，D.；Daudey，J.-P.；Sanejouand，Y.-H，SimpleTwo-BodyCation-WaterInteractionPotentialsDerivedfromabInitioCalculations.ComparisontoResultsObtainedwithanEmpiricalApproach，J.Phys.Chem.B1997，101：5018-5025.
318.Stuart，S.J.；Berne，B.J.，EffectsofPolarizabilityontheHydrationoftheChlorideIon，J.Phys.
Chem.1996，100：11934-11943.
319.Wasserman，E.；Rustad，J.R.；Xantheas，S.S.，InteractionPotentialofAl3+inWaterfromFirstPrinciplesCalculations，J.Chem.Phys.1997，106：9769-9780.
320.Martínez，J.M.；Pappalardo，R.R.；Marcos，E.S.，First-PrinciplesIon-WaterInteractionPotentialsforHighlyChargedMonatomicCations.ComputerSimulationsofAl3+，Mg2+，andBe2+inWater，J.
Am.Chem.Soc.1999，121：3175-3184.
321.Marx，D.；Hutter，J.；Parrinello，M.，DensityFunctionalStudyofSmallAqueousBe2+Clusters，Chem.
Phys.Lett.1995，241：457-462.
322.Marx，D.；Fois，E.S.；Parrinello，M.，StaticandDynamicDensityFunctionalInvestigationofHydratedBerylliumDications，Int.J.QuantumChem.1996，57：655-662.
323.White，J.A.；Schwegler，E.；Galli，G.；Gygi，F.，TheSolvationofNa+inWater：First-PrinciplesSimulations，J.Chem.Phys.2000，113：4668-4673.
324.Lyubartsev，A.P.；Laasonen，K.；Laaksonen，A.，HydrationofLi+Ion.AnabInitioMolecularDynamicsSimulation，J.Chem.Phys.2001，114：3120-3126.
325.Langford，C.H.；Gray，H.B.，LigandSubstitutionProcesses，W.A.Benjamin：NewYork，1966.
326.Basolo，F.；Pearson，R.G.，MechanismsofInorganicReactions，JohnWiley&Sons：NewYork，1958.
327.Ingold，C.K.，StructureandMechanisminOrganicChemistry，2nded.，CornellUniversityPress：
Ithaca，NY，1969.
328.Koneshan，S.；Rasaiah，J.C.；Lynen-Bell，R.M.；Lee，S.H.，SolventStructure，Dynamics，andIonMobilityinAqueousSolutionsat25℃，J.Phys.Chem.B1998，102：4193-4204.
329.Rey，R.；Hynes，J.T.，HydrationShellExchangeKinetics：AnMDStudyforNa+(aq)，J.Phys.Chem.
1996，100：5611-5615.
