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[×ÊÔ´] MOF¸£Òô,Êé¼®£ºMetal Organic Frameworks

ÈçÌ⣺Metal Organic Frameworks-Materials Modeling towards Potential Engineering Applications

Contents
Foreword xiii
Preface xv
1 Computational Approaches to the Design, Crystal Structure
Prediction, and Structure¨CProperty Relationships of
Metal¨COrganic Frameworks 1
Caroline Mellot-Draznieks, Ben Slater, and Raimondas Galvelis
1.1 Introduction 1
1.2 Crystal Structure Prediction 3
1.2.1 Introduction 3
1.2.2 The AASBU Method 4
1.2.3 Large-Scale Enumerative Methods 6
1.3 Using Structure Prediction to Solve the Structures of
MOFs 8
1.3.1 The Decoration Strategy 9
1.3.2 Ligand Replacement Strategy in Flexible MOFs 11
1.4 Computational Screening of Hypothetical MOFs
through Ligand Functionalization 14
1.5 Inventing New Solids: Computational Design of
Polyoxometalate Organic Frameworks 18
1.5.1 Current Context 18
1.5.2 Computational Design and Evaluation of
Hypothetical POMOFs 19
1.5.3 Thermodynamic Control and Template Effect? 24
1.6 Exploring the Energy Landscapes of MOFs 26
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