Related references
Note: Only part of the references are listed.Dynamic Full-Color Tuning of Organic Chromophore in a Multi-Stimuli-Responsive 2D Flexible MOF
Zhao-Quan Yao et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2022)
Direct Observation of Modulated Radical Spin States in Metal-Organic Frameworks by Controlled Flexibility
Xiaofeng Chen et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)
A q-Polak-Ribiere-Polyak conjugate gradient algorithm for unconstrained optimization problems
Shashi Kant Mishra et al.
JOURNAL OF INEQUALITIES AND APPLICATIONS (2021)
Metastable Zr/Hf-MOFs: the hexagonal family of EHU-30 and their water-sorption induced structural transformation
Maite Perfecto-Irigaray et al.
INORGANIC CHEMISTRY FRONTIERS (2021)
Fluorinated metal organic frameworks, MFFIVE-Ni-L (M = Fe/Al, L = pyr), with coordinatively unsaturated metal site for CO2 separation from flue gas in the presence of humidity by computational methods
Athulya S. Palakkal et al.
DALTON TRANSACTIONS (2021)
Chemistry of Soft Porous Crystals: Structural Dynamics and Gas Adsorption Properties
Simon Krause et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)
Crystallizing Atomic Xenon in a Flexible MOF to Probe and Understand Its Temperature-Dependent Breathing Behavior and Unusual Gas Adsorption Phenomenon
Hao Wang et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)
被撤回的出版物: Water-Induced Structural Transformations in Flexible Two-Dimensional Layered Conductive Metal-Organic Frameworks (Retracted article. See vol. 34, pg. 8089, 2022)
Yuliang Shi et al.
CHEMISTRY OF MATERIALS (2020)
Fluorinated MOF platform for selective removal and sensing of SO2 from flue gas and air
M. R. Tchalala et al.
NATURE COMMUNICATIONS (2019)
Computational prediction of promising pyrazine and bipyridine analogues of a fluorinated MOF platform, MFN-Ni-L (M = SI/AL; N = SIX/FIVE; L = pyr/bipyr), for CO2 capture under pre-humidified conditions
Renjith S. Pillai et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
Liquid-Phase Multicomponent Adsorption and Separation of Xylene Mixtures by Flexible MIL-53 Adsorbents
Mayank Agrawal et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2018)
Controlling flexibility of metal-organic frameworks
Jie-Peng Zhang et al.
NATIONAL SCIENCE REVIEW (2018)
Hydrolytically stable fluorinated metal-organic frameworks for energy-efficient dehydration
Amandine Cadiau et al.
SCIENCE (2017)
Electrically Induced Breathing of the MIL-53(Cr) Metal-Organic Framework
Aziz Ghoufi et al.
ACS CENTRAL SCIENCE (2017)
CO2 Capture and Separations Using MOFs: Computational and Experimental Studies
Jiamei Yu et al.
CHEMICAL REVIEWS (2017)
RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials
David Dubbeldam et al.
MOLECULAR SIMULATION (2016)
A Fluorinated Metal-Organic Framework for High Methane Storage at Room Temperature
Ganggang Chang et al.
CRYSTAL GROWTH & DESIGN (2016)
Extension of the Universal Force Field for Metal-Organic Frameworks
Damien E. Coupry et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
A pressure-amplifying framework material with negative gas adsorption transitions
Simon Krause et al.
NATURE (2016)
Metal-Organic Frameworks (MOFs)
Hong-Cai ''Joe'' Zhou et al.
CHEMICAL SOCIETY REVIEWS (2014)
Molecular simulation of gas adsorption and diffusion in a breathing MOF using a rigid force field
E. Garcia-Perez et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Development of Computational Methodologies for Metal-Organic Frameworks and Their Application in Gas Separations
Qingyuan Yang et al.
CHEMICAL REVIEWS (2013)
Optimized unrestricted Kohn-Sham potentials from ab initio spin densities
Katharina Boguslawski et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Guest dependent pressure behavior of the flexible MIL-53(Cr): A computational exploration
Qintian Ma et al.
DALTON TRANSACTIONS (2012)
Comparative Guest, Thermal, and Mechanical Breathing of the Porous Metal Organic Framework MIL-53(Cr): A Computational Exploration Supported by Experiments
A. Ghoufi et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
Metal-Organic Framework Materials with Ultrahigh Surface Areas: Is the Sky the Limit?
Omar K. Farha et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)
The first porous MOF with photoswitchable linker molecules
Antje Modrow et al.
DALTON TRANSACTIONS (2011)
Development of an Optimized Intermolecular Potential for Sulfur Dioxide
MaryBeth H. Ketko et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2011)
Molecular Insight into the Adsorption and Diffusion of Water in the Versatile Hydrophilic/Hydrophobic Flexible MIL-53(Cr) MOF
Fabrice Salles et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2011)
Using Pressure to Provoke the Structural Transition of Metal-Organic Frameworks
Isabelle Beurroies et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2010)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Hybrid Monte Carlo Simulations Combined with a Phase Mixture Model to Predict the Structural Transitions of a Porous Metal-Organic Framework Material upon Adsorption of Guest Molecules
A. Ghoufi et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Large breathing effects in three-dimensional porous hybrid matter: facts, analyses, rules and consequences
Gerard Ferey et al.
CHEMICAL SOCIETY REVIEWS (2009)
Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional
Carlos Campana et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Method for Analyzing Structural Changes of Flexible Metal-Organic Frameworks Induced by Adsorbates
D. Dubbeldam et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
Molecular Dynamics Simulations of Breathing MOFs: Structural Transformations of MIL-53(Cr) upon Thermal Activation and CO2 Adsorption
Fabrice Salles et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2008)
Thermodynamic Behavior of the CO2 + NO2/N2O4 Mixture: A Monte Carlo Simulation Study
Emeric Bourasseau et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Reversible structural transition in MIL-53 with large temperature hysteresis
Yun Liu et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Structural Transformations and Adsorption of Fuel-Related Gases of a Structurally Responsive Nickel Phosphonate Metal-Organic Framework, Ni-STA-12
Stuart R. Miller et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Prediction of the conditions for breathing of metal organic framework materials using a combination of X-ray powder diffraction, microcalorimetry, and molecular simulation
Philip L. Llewellyn et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
Joost VandeVondele et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
On the breathing effect of a metal-organic framework upon CO2 adsorption: Monte Carlo compared to microcalorimetry experiments
Naseem A. Ramsahye et al.
CHEMICAL COMMUNICATIONS (2007)
Oxidation energies of transition metal oxides within the GGA+U framework
Lei Wang et al.
PHYSICAL REVIEW B (2006)
Structural diversity and chemical trends in hybrid inorganic-organic framework materials
Anthony K. Cheetham et al.
CHEMICAL COMMUNICATIONS (2006)
QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
J VandeVondele et al.
COMPUTER PHYSICS COMMUNICATIONS (2005)
Functional porous coordination polymers
S Kitagawa et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2004)
Two general methods for grand canonical ensemble simulation of molecules with internal flexibility
S Chempath et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
An efficient orbital transformation method for electronic structure calculations
J VandeVondele et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Very large breathing effect in the first nanoporous chromium(III)-based solids:: MIL-53 or CrIII(OH)•{O2C-C6H4-CO2}•{HO2C-C6H4-CO2H}x•H2Oy
C Serre et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)
Synthesis, structure determination and properties of MIL-53as and MIL-53ht: the first Cr-III hybrid inorganic-organic microporous solids: Cr-III(OH)center dot{O2C-C6H4-CO2}center dot{HO2C-C6H4-CO2H}(x)
F Millange et al.
CHEMICAL COMMUNICATIONS (2002)
Vapor-liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen
JJ Potoff et al.
AICHE JOURNAL (2001)
Share Paper
