Literature DB >> 20818633

Flexibility in a metal-organic framework material controlled by weak dispersion forces: the bistability of MIL-53(Al).

Andrew M Walker1, Bartolomeo Civalleri, Ben Slater, Caroline Mellot-Draznieks, Furio Corà, Claudio M Zicovich-Wilson, Guillermo Román-Pérez, José M Soler, Julian D Gale.   

Abstract

Entities:  

Year:  2010        PMID： 20818633     DOI： 10.1002/anie.201002413

Source DB:  PubMed          Journal:  Angew Chem Int Ed Engl        ISSN： 1433-7851            Impact factor:   15.336


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  13 in total

1.  Thermodynamics of the Flexible Metal-Organic Framework Material MIL-53(Cr) From First Principles.

Authors:  Eric Cockayne
Journal:  J Phys Chem C Nanomater Interfaces       Date:  2017-02-06       Impact factor: 4.126

2.  Quasi-1D physics in metal-organic frameworks: MIL-47(V) from first principles.

Authors:  Danny E P Vanpoucke; Jan W Jaeken; Stijn De Baerdemacker; Kurt Lejaeghere; Veronique Van Speybroeck
Journal:  Beilstein J Nanotechnol       Date:  2014-10-09       Impact factor: 3.649

3.  Efficient Construction of Free Energy Profiles of Breathing Metal-Organic Frameworks Using Advanced Molecular Dynamics Simulations.

Authors:  Ruben Demuynck; Sven M J Rogge; Louis Vanduyfhuys; Jelle Wieme; Michel Waroquier; Veronique Van Speybroeck
Journal:  J Chem Theory Comput       Date:  2017-12-01       Impact factor: 6.006

4.  Pore closure in zeolitic imidazolate frameworks under mechanical pressure.

Authors:  Sebastian Henke; Michael T Wharmby; Gregor Kieslich; Inke Hante; Andreas Schneemann; Yue Wu; Dominik Daisenberger; Anthony K Cheetham
Journal:  Chem Sci       Date:  2018-01-04       Impact factor: 9.825

5.  Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach.

Authors:  Alexander E J Hoffman; Louis Vanduyfhuys; Irena Nevjestić; Jelle Wieme; Sven M J Rogge; Hannes Depauw; Pascal Van Der Voort; Henk Vrielinck; Veronique Van Speybroeck
Journal:  J Phys Chem C Nanomater Interfaces       Date:  2018-01-08       Impact factor: 4.126

6.  Computational evaluation of metal pentazolate frameworks: inorganic analogues of azolate metal-organic frameworks.

Authors:  Mihails Arhangelskis; Athanassios D Katsenis; Andrew J Morris; Tomislav Friščić
Journal:  Chem Sci       Date:  2018-02-28       Impact factor: 9.825

7.  Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks.

Authors:  J Wieme; K Lejaeghere; G Kresse; V Van Speybroeck
Journal:  Nat Commun       Date:  2018-11-21       Impact factor: 14.919

8.  Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks.

Authors:  Louis Vanduyfhuys; Steven Vandenbrande; Jelle Wieme; Michel Waroquier; Toon Verstraelen; Veronique Van Speybroeck
Journal:  J Comput Chem       Date:  2018-02-02       Impact factor: 3.376

9.  Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal-Organic Frameworks.

Authors:  Ruben Demuynck; Jelle Wieme; Sven M J Rogge; Karen D Dedecker; Louis Vanduyfhuys; Michel Waroquier; Veronique Van Speybroeck
Journal:  J Chem Theory Comput       Date:  2018-11-05       Impact factor: 6.006

10.  Density Functional Theory Studies on Zeolitic Imidazolate Framework-8 and Ionic Liquid-Based Composite Materials.

Authors:  Anoopa Thomas; K Rudharachari Maiyelvaganan; Shanmugasundaram Kamalakannan; Muthuramalingam Prakash
Journal:  ACS Omega       Date:  2019-12-05
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