Literature DB >> 18830946

Molecular dynamics simulations of breathing MOFs: structural transformations of MIL-53(Cr) upon thermal activation and CO2 adsorption.

Fabrice Salles1, Aziz Ghoufi, Guillaume Maurin, Robert G Bell, Caroline Mellot-Draznieks, Gérard Férey.   

Abstract

Entities:  

Year:  2008        PMID： 18830946     DOI： 10.1002/anie.200803067

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


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  14 in total

1.  A force field for dynamic Cu-BTC metal-organic framework.

Authors:  Lei Zhao; Qingyuan Yang; Qintian Ma; Chongli Zhong; Jianguo Mi; Dahuan Liu
Journal:  J Mol Model       Date:  2010-04-28       Impact factor: 1.810

2.  An all-atom force field developed for Zn₄O(RCO₂)₆ metal organic frameworks.

Authors:  Yingxin Sun; Huai Sun
Journal:  J Mol Model       Date:  2014-02-22       Impact factor: 1.810

3.  Modeling of adsorption of CO2 in the deformed pores of MIL-53(Al).

Authors:  Ege Dundar; Nicolas Chanut; Filip Formalik; Pascal Boulet; Philip L Llewellyn; Bogdan Kuchta
Journal:  J Mol Model       Date:  2017-03-02       Impact factor: 1.810

4.  Transferable Force Field for Metal-Organic Frameworks from First-Principles: BTW-FF.

Authors:  Jessica K Bristow; Davide Tiana; Aron Walsh
Journal:  J Chem Theory Comput       Date:  2014-08-27       Impact factor: 6.006

5.  Electronic structure modulation of metal-organic frameworks for hybrid devices.

Authors:  Keith T Butler; Christopher H Hendon; Aron Walsh
Journal:  ACS Appl Mater Interfaces       Date:  2014-12-12       Impact factor: 9.229

6.  Performance-Based Screening of Porous Materials for Carbon Capture.

Authors:  Amir H Farmahini; Shreenath Krishnamurthy; Daniel Friedrich; Stefano Brandani; Lev Sarkisov
Journal:  Chem Rev       Date:  2021-08-10       Impact factor: 60.622

7.  Visualizing defects and pore connectivity within metal-organic frameworks by X-ray transmission tomography.

Authors:  Rafael Mayorga-González; Miguel Rivera-Torrente; Nikolaos Nikolopoulos; Koen W Bossers; Roozbeh Valadian; Joaquín Yus; Beatriz Seoane; Bert M Weckhuysen; Florian Meirer
Journal:  Chem Sci       Date:  2021-05-06       Impact factor: 9.825

8.  Performance of van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal-Organic Frameworks.

Authors:  Bess Vlaisavljevich; Johanna Huck; Zeric Hulvey; Kyuho Lee; Jarad A Mason; Jeffrey B Neaton; Jeffrey R Long; Craig M Brown; Dario Alfè; Angelos Michaelides; Berend Smit
Journal:  J Phys Chem A       Date:  2017-05-18       Impact factor: 2.781

9.  Electrically Induced Breathing of the MIL-53(Cr) Metal-Organic Framework.

Authors:  Aziz Ghoufi; Karima Benhamed; Leila Boukli-Hacene; Guillaume Maurin
Journal:  ACS Cent Sci       Date:  2017-04-07       Impact factor: 14.553

10.  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
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