Literature DB >> 24752232

Prediction of flexibility of metal-organic frameworks CAU-13 and NOTT-300 by first principles molecular simulations.

Aurélie U Ortiz1, Anne Boutin, François-Xavier Coudert.   

Abstract

Based on first principles calculations, we predict and characterize the flexibility of two aluminium-based Metal-Organic Frameworks (MOFs), CAU-13 and NOTT-300. Both materials have a wine rack topology similar to that of MIL-53(Al), the archetypal breathing MOF, yet their flexibility has not been demonstrated so far.

Entities:  

Year:  2014        PMID： 24752232     DOI： 10.1039/c4cc00734d

Source DB:  PubMed          Journal:  Chem Commun (Camb)        ISSN： 1359-7345            Impact factor:   6.222


  5 in total

1.  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

2.  Polycatenated 2D Hydrogen-Bonded Binary Supramolecular Organic Frameworks (SOFs) with Enhanced Gas Adsorption and Selectivity.

Authors:  Jian Lü; Cristina Perez-Krap; Fabien Trousselet; Yong Yan; Nada H Alsmail; Bahar Karadeniz; Nicholas M Jacques; William Lewis; Alexander J Blake; François-Xavier Coudert; Rong Cao; Martin Schröder
Journal:  Cryst Growth Des       Date:  2018-02-16       Impact factor: 4.076

3.  Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals.

Authors:  L Vanduyfhuys; S M J Rogge; J Wieme; S Vandenbrande; G Maurin; M Waroquier; V Van Speybroeck
Journal:  Nat Commun       Date:  2018-01-15       Impact factor: 14.919

4.  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

5.  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
  5 in total

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