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1、SubjectIndexComputerprogramsaredenotedinboldface,databasesandjournalsareinitalic4d-Algorithm,16Artificialboundaryinhomogeneity(ABI),328Abinitiomoleculardynamics(AIMD),Artificialintelligence(AI),ix,349101,118Artificialneuralnetworks(ANNs),367Abrasives,119Aspe
2、rity,74,118Acceptanceprobability,14Atomclusters,191,364Actinidecompounds,249Atomicforcemicroscopy(AFM),98Actinide-actinidebonds,251,270Atomicmeanfieldintegrals(AMFI),258Activationfunction,369Atomicnaturalorbital(ANO),259Activeorbitals,252Atomicorbitals,200
3、Activespace,266Atomic-scaleroughness,109Adam-Gibbsrelationship,149Atomisticmodelingoffriction,68Adam-Gibbstheory,26,145Atomisticmodels,9,109,160,171Adhesiveinteraction,75Atomisticsimulations,199Adiabaticexpansion,163Autocorrelationfunction,318Alpha-relaxa
4、tiontime,3Automaticrulediscovery,374AMBER,9Availablevolume,138Amorphoushalo,2,32Andersenbarostat,19Backpropagation,373Angellplot,4Barostat,18Anionicclusters,239Basisfunctions,286Annihilationoperator,200Basisset,200ANO-RCCbasissets,259Basissetsuperposition
5、error(BSSE),278Antiferromagneticclusters,228Bead-springmodel,2,6,11,19,30,34Antiferromagneticspinordering,225Becker-Kistiakowski-Wilson(BKW)EOS,164Anti-wearadditives,119Besselfunctions,325Anti-wearfilms,117,119Binarytournamentselection,355AObasissets,259Bl
6、ockcopolymers,95Apparentareaofcontact,74,110BlockLanczosalgorithm,300ApplicationsofSOMs,384Bond-fluctuationlatticemodel,11,34,22Approximatepreconditioner,302Bond-orientationalorder,128Arnoldirecursion,319,323Boundstates,326Arrheniuslaw,4Boundaryconditions,
7、68,92Artificialneurons,368Boundarylubricants,73,75ReviewsinComputationalChemistry,Volume25editedbyKennyB.LipkowitzandThomasR.CundariCopyrightß2007Wiley-VCH,JohnWiley&Sons,Inc.409410SubjectIndexBrowniandynamics,17Combustion,160Brownianmotion,5Commensurabili
8、ty,78Bubbles,181Commensuratesurfaces,69,78Building-blockhypothesis,358Commensuratesystems,106Bulkmetals,234COMPASS,9Bulk-likeatoms,197,240Completeactivespaceself-consistentfieldByersBrownEOS,164(CASSCF),viii,251,252C
