169.Baekelandt,B.G.;Janssens,G.O.A.;Toufar,H.;Mortier,W.J.;Schoongeydt,R.A.,MappingbetweenElectronPopulationandVibrationalNormalModeswithintheChargeSensitivityAnalysis,J.Phys.Chem.1995,99:9784-9794.
170.Nalewajski,R.F.,ElectrostaticEffectsinInteractionsbetweenHard(Soft)AcidsandBases,J.Am.
Chem.Soc.1984,106:944-945.
171.Nalewajski,R.F.,AStudyofElectronegativityEqualization,J.Phys.Chem.1985,89:2831.
172.Nalewajski,R.F.,Int.J.Quant.Chem.1991,40:265.
173.Kaminski,G.;Jorgensen,W.L.,PerformanceoftheAMBER94,MMFF94,andOPLS-AAForceFieldsforModelingOrganicLiquids,J.Phys.Chem.1996,100:18010-18013.
174.Lemire,R.H.;Sears,P.G.,Top.Curr.Chem.1978,78:45.
175.Tannor,D.J.;Marten,B.;Murphy,R.;Friesner,R.A.;Sitkoff,D.;Nicholls,A.;Ringnalda,M.;Goddard,W.A.,III.;Honig,B.,AccurateFirstPrinciplesCalculationofMolecularChargeDistributionsandSolvationEnergiesfromAbInitioQuantumMechanicsandContinuumDielectricTheory,J.Am.Chem.Soc.1994,116,11875-11882.
176.Swapan,K.,GhoshElectronegativity,Hardness,andaSemiempiricalDensityFunctionalTheoryofChemicalBinging,Int.J.QuantumChem.1994,49:239-251.
177.Cioslowski,J;Stefanov,B.B.,ElectronFlowandElectronegativityEquationintheProcessofBondFormation,J.Chem.Phys.1999,99:5151-5162.
178.Cioslowski,J.;Martinov,M.,TheAtomicSoftnessMatrix,J.Chem.Phys.1994,101:366-370.
179.Cioslowski,J.;Martinov,M.,ElectronegativityEqualizationinPolyyneCarbonChains,J.Chem.
Phys.1996,100:6156-6160.
180.Cioslowski,J.;Martinov,M.,Spin-ResolvedAnalysisofElectronegativityEqualizationandElectronFlowinMolecules,J.Chem.Phys.1995,102:7499-7503.
181.vanDuin,A.C.T.;Baas,J.M.A.;vandeGraaf,B.,MolecularMechanics:ANewApproachtoHydrocarbonForceFields,J.Chem.Soc.,Faraday,Trans.1994,90:2881.
182.VanDuin,A.C.T.;Baas,J.M.A.;vandeGraaf,B.,MolecularMechanicsForceFieldforTertiaryCarbocations,J.Chem.Soc.,Faraday,Trans.1996,92:353.
183.Proft,F.De;Langenaeker,W.;GeerlingsP.,Anon-EmpiricalElectronegativityEqualizationScheme.
TheoryandApplicationsUsingIsolatedAtomProperties,J.Mol.Struct.(Theochem)1995,339:
45-55.
184.Baete,A.;Geerlings,P.,TheUseoftheElectronegativityEqualizationPrincipletoStudyChargeDistributionsinEnzymesApplicationtoDipeptides,J.Mol.Struct(THEOCHEM),1999,465:
203-207.
185.Langenaeker,W.;Proft,F.De;Geerlings,P.,DevelopmentofLocalHardnessRelatedIndices:TheirApplicationinaStudyoftheSEatMonosubstitutedBenzeneswithintheHSABContext,J.Phys.
Chem.1995,99:6424-6431.
186.Langenaeker,W.;Demel,K.;Geerlings,P.,Quantum-ChemicalStudyoftheFukuiFunctionAsaReactivityIndexPart2.ElectrophilicSubstitutiononMono-substitutedBenzenes,J.Mol.Struct(THEOCHEM),1991,234:329-342.
187.Langenaeker,W.;Demel,K.;Geerlings,P.,Quantum-ChemicalStudyoftheFukuiFunctionAsaReactivityIndexPart3.NucleophilicAdditionto,-unsaturatedCompounds,J.Mol.Struct(THEOCHEM)1992,259:317-330.
188.Nguyen,L.T.;Le,T.N.;Proft,F.D.;Chandra,A.K.;Langenaeker,W.;Nguyen,M.T.;Geerlings,P.,Mechanismof[2+1]CycloadditionsofHydrogenIsocyanidetoAlkynes:MolecularOrbitalandDensityFunctionalTheoryStudy,J.Am.Chem.Soc.1999,121:5992-6001.
189.Bultinck,P.;Langenaeker,W.;Lahorte,P.;DeProft,F.;Geerlings,P.;Waroquier,M.;Tollenaere,J.
P.,TheElectronegativityEqualizationMethodI:ParameterizationandValidationforAtomicChargeCalculations,J.Phys.Chem.A2002,106:7887-7894.
190.Bultinck,P.;Langenaeker,W.;Lahorte,P.;DeProft,F.;Geerlings,P.;Waroquier,M.;Tollenaere,J.
P.,TheElectronegativityEqualizationMethodII:ApplicationofDifferentAtomicChargeSchemes,J.
Phys.Chem.A2002,106:7895-7901.
191.No,K.T.;Grant,J.A.;Scheraga,H.A.,DeterminationofNetAtomicChargesUsingaModifiedPartialEqualizationofOrbitalElectronegativityMethod.1.ApplicationtoNeutralMoleculesasModelsforPolypeptides,J.Phys.Chem.1990,94:4732-4739.
192.Ghanty,T.K.;Swapan,K.,Ghosh-ElectornegativityandCovalentBindinginHomonuclearDiatomicMolecules,J.Phys.Chem.1991,95:6512-6514.
193.Verlet,L.,ComputerExperimentsonClassicalFluids.I.ThermodynamicalPropertiesofLennard-JonesMolecules,Phys.Rev.1967,159:98-103.
194.Hockney,R.W.,ThePotentialCalculationandSomeApplication,MethodinComput.Phys.1970,9:
136-211.
195.Swope,W.C.;Anderson,H.C.;Bernes,P.H.;Wilson,K.R.,AComputerSimulationMethodfortheCalculationofEquilibriumConstantsfortheFormationsofPhysicalClusterofMolecules:
ApplicationtoSmallWaterCluster,J.Chem.Phys.1982,76:637-649.
196.Beeman,D.,SomeMultistepMethodsforUseinMolecularDynamicsCalculations,J.Comput.Phys.
1976,20:130-139.
197.Anderson,H.C.,MolecularDynamicsatConstantPressureand/orTemperature,J.Chem.Phys.
1980,72:2384-2393.
198.Nosé,S.,AUnifiedFormulationoftheConstantTemperatureMolecularDynamics,J.Chem.Phys.
1984,81:511-519.
199.Nosé,S.,AMolecularDynamicsMethodforSimulationintheCanonicalEnsemble,Mol.Phys.
1984,52:255-268.
200.Hoover,W.G.,CanonicalDynamics:EquilibriumPhase-SpaceDistributions,Phys.Rev.A1985,31:
1695-1697.
201.Li,XandYang,Z.Z.HydrationofLi+-IoninAtom-BondElectronegativityEqualizationMethod-7PWater:AMolecularDynamicsSimulationStudy,J.Chem.Phys.2005,122:084514.
202.Yang,Z.Z.andLi,X,IonSolvationinWaterfromMolecularDynamicsSimulationwiththeABEEM/MMForceField,J.Phys.Chem.A(Letters)2005,109:3517.
203.Li,XandYang,Z.Z,StudyofLithiumCationinWaterClusters:BasedonAtom-BondElectronegativityEqualizationMethodFusedintoMolecularMechanics,J.Phys.Chem.A2005,109:4102.
204.Zhang,Q.andYang,Z.Z,AninvestigationofalkaneconformationsbasedontheABEEM/MMmodel,Chem.Phys.Lett.2005,403:242-247.
205.Yang,Z.Z,andZhang,Q.,StudyofpeptideconformationintermsofABEEM/MMmethod”J.
Comput.Chem.2006,27:1-10.
206.Geerlings,P.,DeProft,F.,Langenaeker,W.,ConceptualDensityFunctionalTheory,Chem.Rev.,2003,103:1793.
207.Bernal,J.D.;Fowler,R.H.,ATheoryofWaterandIonicSolution,withParticularReferencetoHydrogenandHydroxylIons,J.Chem.Phys.1933,1:515-548.
208.Rahman,A.;Stillinger,F.H.,Hydrogen-BondPatternsinLiquidWater,J.Am.Chem.Soc.1973,95:
7943-7948.