03412oam 2200601I 450 991078783740332120230803195656.00-429-07632-0981-4613-46-010.1201/b18039 (CKB)2670000000560242(EBL)3060208(SSID)ssj0001494730(PQKBManifestationID)11805964(PQKBTitleCode)TC0001494730(PQKBWorkID)11448896(PQKB)10129536(MiAaPQ)EBC3060208(OCoLC)904185155(EXLCZ)99267000000056024220180331d2014 uy 0engur|n|---|||||txtccrMetal-organic frameworks materials modeling towards engineering applications /edited by Jianwen Jiang[Singapore] :Pan Stanford,2014.1 online resource (572 p.)Description based upon print version of record.981-4613-45-2 Includes bibliographical references at the end of each chapters.""Cover""; ""Contents""; ""Foreword""; ""Preface""; ""Chapter 1: Computational Approaches to the Design, Crystal Structure Prediction, and Structure�Property Relationships of Metal�Organic Frameworks""; ""Chapter 2: On the Application of Classical Molecular Simulations of Adsorption in Metal�Organic Frameworks""; ""Chapter 3: Modeling the Adsorption of Small Molecules at Coordinatively Unsaturated Metal Sites: Density Functional Theory and Molecular Mechanics Approaches""""Chapter 4: Accurate ab initio Description of Adsorption on Coordinatively Unsaturated Sites in Metal�Organic Frameworks""""Chapter 5: Modeling Sorbate Equilibria and Transport in Porous Coordination Polymers""; ""Chapter 6: Modeling Quantum Effects on Adsorption and Diffusion of Hydrogen in Metal�Organic Frameworks""; ""Chapter 7: Molecular Modeling of Gas Separation in Metal�Organic Frameworks""; ""Chapter 8: Molecular Modeling of Metal�Organic Frameworks for Carbon Dioxide Separation Applications""; ""Chapter 9: Modeling of Zeolitic-Like Hybrid Materials for Gas Separation""""Chapter 10: Modeling Adsorptive Separations Using Metal�Organic Frameworks""""Chapter 11: Computer Simulations of Ionic Metal�Organic Frameworks""; ""Chapter 12: Computational Modeling of Catalysis in Metal�Organic Frameworks""; ""Chapter 13: Modeled Catalytic Properties of MOF-Based Compounds""; ""Back Cover""Organometallic compoundsIndustrial applicationsPorous materialsIndustrial applicationsOrganometallic compoundsMathematical modelsPorous materialsMathematical modelsSupramolecular organometallic chemistryOrganometallic compoundsIndustrial applications.Porous materialsIndustrial applications.Organometallic compoundsMathematical models.Porous materialsMathematical models.Supramolecular organometallic chemistry.661.895Jiang JianwenFlBoTFGFlBoTFGBOOK9910787837403321Metal-Organic Frameworks1971510UNINA