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A.R.Leach 著 / 世界图书出版公司 / 2003-06 / 平装
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分子模拟的原理和应用:分子模拟的原理及应用 第2版
ThisimportantneweditionisforgraduatestudentsstudyingMolecularModelling,ComputationalChemistrywithinChemistry,MedicinalChemistryandBiochemistry.Postgraduatesandresearchersinacademiaandinthechemicalandpharmaceuticalindustries.Thisneweditionintroducesbackgroundtheoryandtechniquesofmolecularmodelling,alsoillustratesapplicationsinstudyingphysical,chemicalandbiologicalphenomena.Itincludessimplenumericalexamplesandnumerousexplanatoryfiguresandacolourplatesection.
PrefacetotheSecondEditionPrefacetotheFirstEditionSymbolsandPhysicalConstantsAcknowledgements1UsefulConceptsinMolecularModelling1.1Introduction1.2CoordinateSystems1.3PotentialEnergySurfaces1.4MolecularGraphics1.5Surfaces1.6ComputerHardwareandSoftware1.7UnitsofLengthandEnergy1.8TheMolecularModellingLiterature1.9TheInternet1.10MathematicalConceptsFurtherReadingReferences2AnIntroductiontoComputationalQuantumMechanics2.1Introduction2.2One-electronAtoms2.3PolyelectronicAtomsandMolecules2.4MolecularOrbitalCalculations2.5TheHartree-FockEquations2.6BasisSets2.7CalculatingMolecularPropertiesUsingabinitioQuantumMechanics2.8ApproximateMolecularOrbitalTheories2.9Semi-empiricalMethods2.10HiickelTheory2.11PerformanceofSemi-empiricalMethodsAppendix2.1SomeCommonAcronymsUsedinComputationalQuantumChemistryFurtherReadingReferences3AdvancedabinitioMethods,DensityFunctionalTheoryandSolid-stateQuantumMechanics3.1Introduction3.2Open-shellSystems3.3ElectronCorrelation3.4PracticalConsiderationsWhenPerformingabinitioCalculations3.5EnergyComponentAnalysis3.6ValenceBondTheories3.7DensityFunctionalTheory3.8QuantumMechanicalMethodsforStudyingtheSolidState3.9TheFutureRoleofQuantumMechanics:TheoryandExperimentWorkingTogetherAppendix3.1AlternativeExpressionforaWavefunctionSatisfyingBlochFunctionFurtherReadingReferences4EmpiricalForceFieldModels:MolecularMechanics4.1Introduction4.2SomeGeneralFeaturesofMolecularMechanicsForceFields4.3BondStretching4.4AngleBending4.5TorsionalTerms4.6ImproperTorsionsandOut-of-planeBendingMotions4.7CrossTerms:Class1,2and3ForceFields4.8IntroductiontoNon-bondedInteractions4.9ElectrostaticInteractions4.10VanderWaalsInteractions4.11Many-bodyEffectsinEmpiricalPotentials4.12EffectivePairPotentials4.13HydrogenBondinginMolecularMechanics4.14ForceFieldModelsfortheSimulationofLiquidWater4.15UnitedAtomForceFieldsandReducedRepresentations4.16DerivativesoftheMolecularMechanicsEnergyFunction4.17CalculatingThermodynamicPropertiesUsingaForceField4.18ForceFieldParametrisation4.19TransferabilityofForceFieldParameters4.20TheTreatmentofDelocalised7rSystems4.21ForceFieldsforInorganicMolecules4.22ForceFieldsforSolid-stateSystems4.23EmpiricalPotentialsforMetalsandSemiconductorsAppendix4.1TheInteractionBetweenTwoDrudeMoleculesFurtherReadingReferences5EnergyMinimisationandRelatedMethodsforExploringtheEnergySurface6ComputerSimulationMethods7MolecularDynamicsSimulationMethods8MonteCarloSimulationMethods9ConformationalAnalysis10ProteinStructurePrediction,SequenceAnalysisandProteinFolding11FourChallengesinMolecularModellingFreeEnergies,Solvation,ReactionsandSolid-stateDefects12TheUseofMolecularModelingandChemoinformaticstoDiscoverandDesignNewMoleculesIndex
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