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Computational Approaches to the Design, Crystal Structure Prediction, and Structure-Property Relationships of Metal-Organic Frameworks; Caroline Mellot-Draznieks, Ben Slater, and Raimondas GalvelisOn the Application of Classical Molecular Simulations of Adsorption in Metal-Organic Frameworks; David Dubbeldam and Krista S. WaltonModeling the Adsorption of Small Molecules at Coordinatively Unsaturated Metal Sites: Density-Functional Theory and Molecular Mechanics Approaches; Michael Fischer and Michael FroebaAccurate ab initio Description of Adsorption on Coordinatively Unsaturated Sites in Metal-Organic Frameworks; Lukas Grajciar, Miroslav Rubes, Ota Bludsky, and Petr NachtigallModeling Sorbate Equilibria and Transport in Porous Coordination Polymers; George K. PapadopoulosModeling Quantum Effects on Adsorption and Diffusion of Hydrogen in Metal-Organic Frameworks; Giovanni Garberoglio Molecular Modeling of Gas Separation in Metal-Organic Frameworks; Qingyuan Yang, Dahuan Liu, and Chongli ZhongMolecular Modeling of Metal-Organic Frameworks for Carbon Dioxide Separation; Seda KeskinModeling of Zeolitic-like Hybrid Materials for Gas Separation; Carlos Nieto-Draghi and Javier Perez-PelliteroModeling Adsorptive Separations using Metal-Organic Frameworks; Alexandre F. P. Ferreira, Ana M. Ribeiro, Joao C. Santos, Marta C. Campo, and Alirio E. RodriguesComputer Simulations of Ionic Metal-Organic Frameworks; Anjaiah Nalaparaju and Jianwen JiangComputational Modeling of Catalysis in Metal-Organic Frameworks; Qiuju Zhang and Liang ChenModeled Catalytic Properties of Metal-Organic Frameworks-Based Compounds; Dario Duca
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