The chemistry of metal–organic frameworks for CO2 capture, regeneration and conversion
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journal
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July 2017 |
Hydrogen Storage in Metal–Organic Frameworks
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September 2011 |
Methane storage in metal–organic frameworks
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January 2014 |
Applications of metal–organic frameworks in heterogeneous supramolecular catalysis
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January 2014 |
Metal Organic Framework Catalysis: Quo vadis ?
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December 2013 |
Metal–Organic Frameworks as Platform Materials for Solar Fuels Catalysis
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journal
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February 2018 |
Metal–Organic Frameworks (MOFs)
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journal
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January 2014 |
Development of a Cambridge Structural Database Subset: A Collection of Metal–Organic Frameworks for Past, Present, and Future
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journal
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March 2017 |
Computational development of the nanoporous materials genome
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July 2017 |
A generalized method for constructing hypothetical nanoporous materials of any net topology from graph theory
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January 2016 |
Evaluating topologically diverse metal–organic frameworks for cryo-adsorbed hydrogen storage
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January 2016 |
High-Throughput Screening of Metal–Organic Frameworks for CO 2 Capture in the Presence of Water
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September 2016 |
Large-Scale Quantitative Structure–Property Relationship (QSPR) Analysis of Methane Storage in Metal–Organic Frameworks
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April 2013 |
Structure–property relationships of water adsorption in metal–organic frameworks
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January 2014 |
What Are the Best Materials To Separate a Xenon/Krypton Mixture?
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June 2015 |
Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks
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July 2017 |
Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal–Organic Frameworks
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June 2016 |
Accelerating Applications of Metal–Organic Frameworks for Gas Adsorption and Separation by Computational Screening of Materials
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July 2012 |
Computational screening of metal–organic frameworks for large-molecule chemical sensing
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January 2010 |
Competitive Binding of Ethylene, Water, and Carbon Monoxide in Metal–Organic Framework Materials with Open Cu Sites
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April 2018 |
Methane storage in flexible metal–organic frameworks with intrinsic thermal management
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October 2015 |
Statistical mechanical model of gas adsorption in porous crystals with dynamic moieties
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January 2017 |
The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials
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April 2017 |
Biporous Metal–Organic Framework with Tunable CO 2 /CH 4 Separation Performance Facilitated by Intrinsic Flexibility
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September 2018 |
On flexible force fields for metal-organic frameworks: Recent developments and future prospects
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journal
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March 2018 |
Extension of the Universal Force Field for Metal–Organic Frameworks
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September 2016 |
MOF-FF - A flexible first-principles derived force field for metal-organic frameworks
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journal
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March 2013 |
QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input
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March 2015 |
De Novo Prediction of Inorganic Structures Developed through Automated Assembly of Secondary Building Units (AASBU Method)
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journal
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July 2000 |
Assembly of a Secondary Building Unit (SBU) into Two- and Three-Dimensional Structures in Lanthanide Benzenedicarboxylates
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April 2006 |
Computational structure determination of novel metal–organic frameworks
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January 2018 |
The Interaction of Water with MOF-5 Simulated by Molecular Dynamics
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August 2006 |
Simulation of metal–organic framework self-assembly
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January 2015 |
Probing Molecular Mechanisms of Self-Assembly in Metal–Organic Frameworks
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December 2016 |
Molecular simulations of self-assembly processes in metal-organic frameworks: Model dependence
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July 2017 |
Free energy of metal-organic framework self-assembly
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March 2019 |
Adsorbate-induced lattice deformation in IRMOF-74 series
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journal
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January 2017 |
Separation of Xylene Isomers through Multiple Metal Site Interactions in Metal–Organic Frameworks
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February 2018 |
Large-Pore Apertures in a Series of Metal-Organic Frameworks
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journal
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May 2012 |
Improving the Mechanical Stability of Metal–Organic Frameworks Using Chemical Caryatids
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June 2018 |
Free energy relationships in metalloenzyme-catalyzed reactions. Calculations of the effects of metal ion substitutions in staphylococcal nuclease
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April 1990 |
Computer simulation of the initial proton transfer step in human carbonic anhydrase I
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March 1992 |
Novel Zinc Protein Molecular Dynamics Simulations: Steps Toward Antiangiogenesis for Cancer Treatment
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October 1999 |
Base-Induced Formation of Two Magnesium Metal-Organic Framework Compounds with a Bifunctional Tetratopic Ligand
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August 2008 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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October 1996 |
Generalized Gradient Approximation Made Simple
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journal
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October 1996 |
Projector augmented-wave method
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December 1994 |
From ultrasoft pseudopotentials to the projector augmented-wave method
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journal
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January 1999 |
First-principles Hubbard U approach for small molecule binding in metal-organic frameworks
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journal
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May 2016 |
Small-Molecule Adsorption in Open-Site Metal–Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design
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journal
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January 2015 |
Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal–Organic Frameworks
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March 2014 |
Force Field Independent Metal Parameters Using a Nonbonded Dummy Model
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April 2014 |
Ionic sizes and born repulsive parameters in the NaCl-type alkali halides—II
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January 1964 |
Approximate skew normal distribution
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October 2010 |
Fast Parallel Algorithms for Short-Range Molecular Dynamics
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March 1995 |
DREIDING: a generic force field for molecular simulations
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December 1990 |
Force-Field Prediction of Materials Properties in Metal-Organic Frameworks
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journal
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January 2017 |
Exceptional Mechanical Stability of Highly Porous Zirconium Metal–Organic Framework UiO-66 and Its Important Implications
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journal
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March 2013 |
Reliably Modeling the Mechanical Stability of Rigid and Flexible Metal–Organic Frameworks
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November 2017 |
In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis
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journal
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January 2016 |
Enhancement of CO 2 binding and mechanical properties upon diamine functionalization of M 2 (dobpdc) metal–organic frameworks
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journal
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January 2018 |
Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals
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January 2018 |
Extra adsorption and adsorbate superlattice formation in metal-organic frameworks
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November 2015 |