书城自然科学分子模拟力场方法与应用
8392100000037

第37章 参考文献(8)

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.