Computational investigation on interaction mechanism of sulfur mustard adsorption by zeolitic imidazolate frameworks ZIF-8 and ZIF-67: Insights from periodic and cluster DFT calculations

A review on current trends in potential use of metal-organic framework for hydrogen storage

(2021) Sachin P. Shet et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Metal-organic frameworks for simultaneous gene and small molecule delivery in vitro and in vivo

(2021) A. Ringaci et al.   CHEMICAL ENGINEERING JOURNAL

Recent advances in the development of electronically and ionically conductive metal-organic frameworks

(2021) Guangxun Zhang et al.   COORDINATION CHEMISTRY REVIEWS

Ionic liquid incorporation in zeolitic imidazolate framework-3 for improved CO2 separation: A computational approach

(2021) Anoopa Thomas et al.   APPLIED SURFACE SCIENCE

Adsorptive removal of pesticides from water with metal–organic framework-based materials

(2021) Md. Mahmudul Hassan Mondol et al.   CHEMICAL ENGINEERING JOURNAL

Adsorptive removal of dyes from wastewater using a metal-organic framework: A review

(2021) Md Jamal Uddin et al.   CHEMOSPHERE

Metal-organic frameworks based nanostructure platforms for chemo-resistive sensing of gases

(2021) Naini Garg et al.   COORDINATION CHEMISTRY REVIEWS

Synthesis and application of metal-organic framework films

(2021) Xinyue Shi et al.   COORDINATION CHEMISTRY REVIEWS

Amine-functionalized metal-organic framework ZIF-8 toward colorimetric CO2 sensing in indoor air environment

(2021) Adrian K. Davey et al.   SENSORS AND ACTUATORS B-CHEMICAL

Development of metal-organic framework (MOF) decorated graphene oxide nanoplatforms for anti-corrosion epoxy coatings

(2020) Mohammad Ramezanzadeh et al.   CARBON

Zeolitic imidazolate frameworks (ZIFs) of various morphologies against eriochrome black-T (EBT): optimizing the key physicochemical features by process modeling

(2020) Gholam Ali Haghighat et al.   COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS

Insight from adsorption properties of Xylidyl Blue embedded hydrogel for effective removal of uranyl: Experimental and theoretical approaches

(2020) Zeynep Mine Şenol et al.   POLYMER TESTING

Study of adsorption interactions between nitrous oxide and Zeolitic Imidazolate framework-8 (ZIF-8) by molecular modeling

(2020) Karen Villegas Domínguez et al.   CATALYSIS TODAY

Construction of an epoxy composite coating with exceptional thermo-mechanical properties using Zr-based NH2-UiO-66 metal-organic framework (MOF): Experimental and DFT-D theoretical explorations

(2020) Mohammad Ramezanzadeh et al.   CHEMICAL ENGINEERING JOURNAL

Development of an active/barrier bi-functional anti-corrosion system based on the epoxy nanocomposite loaded with highly-coordinated functionalized zirconium-based nanoporous metal-organic framework (Zr-MOF)

(2020) Mohammad Ramezanzadeh et al.   CHEMICAL ENGINEERING JOURNAL

Application of nanoporous cobalt-based ZIF-67 metal-organic framework (MOF) for construction of an epoxy-composite coating with superior anti-corrosion properties

(2020) Seyed Mohammad Lashgari et al.   CORROSION SCIENCE

Eco-friendly sodium gluconate and trisodium citrate inhibitors for low carbon steel in simulated cooling water system: Theoretical study and molecular dynamic simulations

(2020) Goncagül Serdaroğlu et al.   JOURNAL OF MOLECULAR LIQUIDS

Insights into methyl orange adsorption behavior on a cadmium zeolitic-imidazolate framework Cd-ZIF-8: A joint experimental and theoretical study

(2020) Bouchra Ba Mohammed et al.   Arabian Journal of Chemistry

Experimental and computational investigation on interaction mechanism of Rhodamine B adsorption and photodegradation by zeolite imidazole frameworks-8

(2020) Vy Anh Tran et al.   APPLIED SURFACE SCIENCE

Rapid adsorption and removal of sulfur mustard with zeolitic imidazolate frameworks ZIF-8 and ZIF-67

(2019) Ye-Rim Son et al.   MICROPOROUS AND MESOPOROUS MATERIALS

The application of ZIF-67 and its derivatives: adsorption, separation, electrochemistry and catalysts

(2018) Guihao Zhong et al.   Journal of Materials Chemistry A

Rhodamine B degradation by nanosized zeolitic imidazolate framework-8 (ZIF-8)

(2018) Michael Chin et al.   RSC Advances

Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields

(2017) Steven Vandenbrande et al.   Journal of Physical Chemistry C

Capture of Iodine Species in MIL-53(Al), MIL-120(Al), and HKUST-1(Cu) Periodic DFT and Ab-Initio Molecular Dynamics Studies

(2017) Siwar Chibani et al.   Journal of Physical Chemistry C

Computational exploration of the structure, stability and adsorption properties of the ZIF-9 metal-organic framework

(2017) Sérgio R. Tavares et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Toward understanding the adsorption mechanism of large size organic corrosion inhibitors on an Fe(110) surface using the DFTB method

(2017) Lei Guo et al.   RSC Advances

First principles study of enhanced CO 2 adsorption on MOF-253 by salt-insertion

(2016) Yang Wu et al.   COMPUTATIONAL MATERIALS SCIENCE

Probing gas adsorption in MOFs using an efficientab initiowidom insertion Monte Carlo method

(2016) Youhan Lee et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Computational Characterization of Defects in Metal–Organic Frameworks: Spontaneous and Water-Induced Point Defects in ZIF-8

(2016) Chenyang Zhang et al.   Journal of Physical Chemistry Letters

ZIF-8: A comparison of synthesis methods

(2015) Yu-Ri Lee et al.   CHEMICAL ENGINEERING JOURNAL

Understanding the Adsorption of PFOA on MIL-101(Cr)-Based Anionic-Exchange Metal–Organic Frameworks: Comparing DFT Calculations with Aqueous Sorption Experiments

(2015) Kai Liu et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Thermodynamics of gas adsorption in MOFs usingAb Initiocalculations

(2015) Roberta Poloni et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Removal of hazardous organics from water using metal-organic frameworks (MOFs): Plausible mechanisms for selective adsorptions

(2015) Zubair Hasan et al.   JOURNAL OF HAZARDOUS MATERIALS

Benchmarking density functional theory predictions of framework structures and properties in a chemically diverse test set of metal–organic frameworks

(2015) Dalar Nazarian et al.   Journal of Materials Chemistry A

Interaction of hydrogen and carbon dioxide with sod-type zeolitic imidazolate frameworks: a periodic DFT-D study

(2014) Michael Fischer et al.   CRYSTENGCOMM

Dendrimer functionalized nanoarchitecture: Synthesis and binary system dye removal

(2014) Niyaz Mohammad Mahmoodi   Journal of the Taiwan Institute of Chemical Engineers

Adsorption of Propane and Propylene on CuBTC Metal–Organic Framework: Combined Theoretical and Experimental Investigation

(2013) Miroslav Rubeš et al.   Journal of Physical Chemistry C

Hydrothermal synthesis of zeolitic imidazolate framework-67 (ZIF-67) nanocrystals

(2012) Junfeng Qian et al.   MATERIALS LETTERS

Rapid synthesis of zeolitic imidazolate framework-8 (ZIF-8) nanocrystals in an aqueous system

(2011) Yichang Pan et al.   CHEMICAL COMMUNICATIONS

Understanding CO2 Adsorption in CuBTC MOF: Comparing Combined DFT–ab Initio Calculations with Microcalorimetry Experiments

(2011) Lukáš Grajciar et al.   Journal of Physical Chemistry C

Molecular Simulation for Adsorption and Separation of CH4/H2 in Zeolitic Imidazolate Frameworks

(2010) Hai-chao Guo et al.   Journal of Physical Chemistry C

Catalysis of Transesterification by a Nonfunctionalized Metal−Organic Framework: Acido-Basicity at the External Surface of ZIF-8 Probed by FTIR andab InitioCalculations

(2010) Céline Chizallet et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Adsorption of CO2, CH4, and N2on Zeolitic Imidazolate Frameworks: Experiments and Simulations

(2009) Javier Pérez-Pellitero et al.   CHEMISTRY-A EUROPEAN JOURNAL

Zeolitic imidazole frameworks: structural and energetics trends compared with their zeolite analogues

(2009) Dewi W. Lewis et al.   CRYSTENGCOMM

External Surface of Zeolite Imidazolate Frameworks Viewed Ab Initio: Multifunctionality at the Organic−Inorganic Interface

(2009) Céline Chizallet et al.   Journal of Physical Chemistry Letters

Ab Initio Study of Hydrogen Adsorption in MOF-5

(2009) Kaido Sillar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY