Metal-Organic Frameworks

Chapter 1

Computational Approaches to the Design, Crystal Structure Prediction, and Structure–Property Relationships of Metal–Organic Frameworks

Caroline Mellot-Draznieks, Ben Slater, and Raimondas Galvelis

Pages: 1

Chapter 2

On the Application of Classical Molecular Simulations of Adsorption in Metal–Organic Frameworks

David Dubbeldam and Krista S. Walton

Pages: 53

Chapter 3

Modeling the Adsorption of Small Molecules at Coordinatively Unsaturated Metal Sites: Density Functional Theory and Molecular Mechanics Approaches

Michael Fischer and Michael Fr¨oba

Pages: 113

Chapter 4

Accurate ab initio Description of Adsorption on Coordinatively Unsaturated Sites in Metal–Organic Frameworks

Lukas Grajciar, Miroslav Rubes, Ota Bludsky, and Petr Nachtigall

Pages: 175

Chapter 5

Modeling Sorbate Equilibria and Transport in Porous Coordination Polymers

George K. Papadopoulos

Pages: 207

Chapter 6

Modeling Quantum Effects on Adsorption and Diffusion of Hydrogen in Metal–Organic Frameworks

Giovanni Garberoglio

Pages: 251

Chapter 7

Molecular Modeling of Gas Separation in Metal–Organic Frameworks

Qingyuan Yang, Dahuan Liu, and Chongli Zhong

Pages: 295

Chapter 8

Molecular Modeling of Metal–Organic Frameworks for Carbon Dioxide Separation Applications

Seda Keskin

Pages: 339

Chapter 9

Modeling of Zeolitic-Like Hybrid Materials for Gas Separation

Carlos Nieto-Draghi and Javier P´erez-Pellitero

Pages: 381

Chapter 10

Modeling Adsorptive Separations Using Metal–Organic Frameworks

Alexandre F. P. Ferreira, Ana M. Ribeiro, Joao C. Santos, Marta C. Campo, and Alirio E. Rodrigues

Pages: 419

Chapter 11

Computer Simulations of Ionic Metal–Organic Frameworks

Anjaiah Nalaparaju and Jianwen Jiang

Pages: 451

Chapter 12

Computational Modeling of Catalysis in Metal–Organic Frameworks

Qiuju Zhang and Liang Chen

Pages: 483

Chapter 13

Modeled Catalytic Properties of MOF-Based Compounds

Remedios Cortese and Dario Duca

Pages: 517