Metal-Organic Frameworks: Materials Modeling towards Engineering Applications

✍ Scribed by Jiang, Jianwen

Publisher: Pan Stanford Pub
Year: 2015
Tongue: English
Leaves: 571
Category: Library

No coin nor oath required. For personal study only.

✦ Table of Contents

Content: Computational Approaches to the Design, Crystal Structure Prediction, and Structure-Property Relationships of Metal-Organic Frameworks
Caroline Mellot-Draznieks, Ben Slater, and Raimondas Galvelis On the Application of Classical Molecular Simulations of Adsorption in Metal-Organic Frameworks
David Dubbeldam and Krista S. Walton Modeling the Adsorption of Small Molecules at Coordinatively Unsaturated Metal Sites: Density-Functional Theory and Molecular Mechanics Approaches
Michael Fischer and Michael Froba Accurate ab initio Description of Adsorption on Coordinatively Unsaturated Sites in Metal-Organic Frameworks
Lukas Grajciar, Miroslav Rubes, Ota Bludsky, and Petr Nachtigall Modeling Sorbate Equilibria and Transport in Porous Coordination Polymers
George K. Papadopoulos Modeling 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 Zhong Molecular Modeling of Metal-Organic Frameworks for Carbon Dioxide Separation
Seda Keskin Modeling of Zeolitic-like Hybrid Materials for Gas Separation
Carlos Nieto-Draghi and Javier Perez-Pellitero Modeling Adsorptive Separations using Metal-Organic Frameworks
Alexandre F. P. Ferreira, Ana M. Ribeiro, Joao C. Santos, Marta C. Campo, and Alirio E. Rodrigues Computer Simulations of Ionic Metal-Organic Frameworks
Anjaiah Nalaparaju and Jianwen Jiang Computational Modeling of Catalysis in Metal-Organic Frameworks
Qiuju Zhang and Liang Chen Modeled Catalytic Properties of Metal-Organic Frameworks-Based Compounds
Dario Duca

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