Computational approaches to study adsorption in MOFs with unsaturated metal sites

Understanding CO2Dynamics in Metal-Organic Frameworks with Open Metal Sites

(2013) Li-Chiang Lin et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Stability vs. reactivity: understanding the adsorption properties of Ni3(BTP)2 by experimental and computational methods

(2013) Greig C. Shearer et al.   DALTON TRANSACTIONS

NMR study of small molecule adsorption in MOF-74-Mg

(2013) M. G. Lopez et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption on Fe-MOF-74 for C1–C3 Hydrocarbon Separation

(2013) Pragya Verma et al.   Journal of Physical Chemistry C

Thermodynamic screening of metal-substituted MOFs for carbon capture

(2013) Hyun Seung Koh et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Diffusion of Small Molecules in Metal Organic Framework Materials

(2013) Pieremanuele Canepa et al.   PHYSICAL REVIEW LETTERS

Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples

(2013) João P. Prates Ramalho et al.   RSC Advances

Electronic Effects of Linker Substitution on Lewis Acid Catalysis with Metal-Organic Frameworks

(2012) Frederik Vermoortele et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Hydrogen thermal desorption spectra: insights from molecular simulation

(2012) Claudia Prosenjak et al.   DALTON TRANSACTIONS

Flexibility and swing effect on the adsorption of energy-related gases on ZIF-8: combined experimental and simulation study

(2012) David Fairen-Jimenez et al.   DALTON TRANSACTIONS

Separation of CO2–CH4 mixtures in the mesoporous MIL-100(Cr) MOF: experimental and modelling approaches

(2012) Lomig Hamon et al.   DALTON TRANSACTIONS

Investigation of the synthesis, activation, and isosteric heats of CO2 adsorption of the isostructural series of metal–organic frameworks M3(BTC)2 (M = Cr, Fe, Ni, Cu, Mo, Ru)

(2012) Casey R. Wade et al.   DALTON TRANSACTIONS

CO2 Capture by Metal–Organic Frameworks with van der Waals Density Functionals

(2012) Roberta Poloni et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Robust, Transferable, and Physically Motivated Force Fields for Gas Adsorption in Functionalized Zeolitic Imidazolate Frameworks

(2012) Jesse G. McDaniel et al.   Journal of Physical Chemistry C

Accurate Computation of Gas Uptake in Microporous Organic Molecular Crystals

(2012) Wenliang Li et al.   Journal of Physical Chemistry C

Understanding Carbon Monoxide Capture Using Metal–Organic Frameworks

(2012) Ana Martín-Calvo et al.   Journal of Physical Chemistry C

Prediction of CO2 Adsorption Properties in Zeolites Using Force Fields Derived from Periodic Dispersion-Corrected DFT Calculations

(2012) Hanjun Fang et al.   Journal of Physical Chemistry C

First-Principles Study of Electronic Structure and Hydrogen Adsorption of 3d Transition Metal Exposed Paddle Wheel Frameworks

(2012) Ji Hyun Bak et al.   Journal of Physical Chemistry C

Infrared Spectroscopy Investigation of the Acid Sites in the Metal–Organic Framework Aluminum Trimesate MIL-100(Al)

(2012) Christophe Volkringer et al.   Journal of Physical Chemistry C

How Well Do Metal–Organic Frameworks Tolerate Flue Gas Impurities?

(2012) Lifeng Ding et al.   Journal of Physical Chemistry C

Improving Predictions of Gas Adsorption in Metal–Organic Frameworks with Coordinatively Unsaturated Metal Sites: Model Potentials, ab initio Parameterization, and GCMC Simulations

(2012) Linjiang Chen et al.   Journal of Physical Chemistry C

Trace Flue Gas Contaminants Poison Coordinatively Unsaturated Metal–Organic Frameworks: Implications for CO2 Adsorption and Separation

(2012) Kuang Yu et al.   Journal of Physical Chemistry C

Tuning Metal–Organic Frameworks with Open-Metal Sites and Its Origin for Enhancing CO2 Affinity by Metal Substitution

(2012) Joonho Park et al.   Journal of Physical Chemistry Letters

Spectroscopic characterization of van der Waals interactions in a metal organic framework with unsaturated metal centers: MOF-74–Mg

(2012) Nour Nijem et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal–Organic Frameworks: The Effect of Lateral Interactions for Methane/CPO-27-Mg

(2012) Kaido Sillar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ligand-Assisted Enhancement of CO2 Capture in Metal–Organic Frameworks

(2012) Roberta Poloni et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

CO2 Dynamics in a Metal–Organic Framework with Open Metal Sites

(2012) Xueqian Kong et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Evaluation of the Impact of H2O, O2, and SO2 on Postcombustion CO2 Capture in Metal–Organic Frameworks

(2012) Jiamei Yu et al.   LANGMUIR

Modeling Adsorption in Metal–Organic Frameworks with Open Metal Sites: Propane/Propylene Separations

(2012) Michael Fischer et al.   LANGMUIR

Ab initio carbon capture in open-site metal–organic frameworks

(2012) Allison L. Dzubak et al.   Nature Chemistry

Confinement effects in the hydrogen adsorption on paddle wheel containing metal–organic frameworks

(2012) Diego A. Gomez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydrocarbon Separations in a Metal-Organic Framework with Open Iron(II) Coordination Sites

(2012) E. D. Bloch et al.   SCIENCE

Large-Pore Apertures in a Series of Metal-Organic Frameworks

(2012) H. Deng et al.   SCIENCE

Metal–organic frameworks and related materials for hydrogen purification: Interplay of pore size and pore wall polarity

(2012) Michael Fischer et al.   RSC Advances

Recent advances in carbon dioxide capture with metal-organic frameworks

(2012) Yangyang Liu et al.   Greenhouse Gases-Science and Technology

Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal–Organic Frameworks

(2011) Rachel B. Getman et al.   CHEMICAL REVIEWS

The current status of hydrogen storage in metal–organic frameworks—updated

(2011) Julian Sculley et al.   Energy & Environmental Science

Hydrogen storage in zeolite imidazolate frameworks. A multiscale theoretical investigation

(2011) Bassem Assfour et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Accurate Prediction of Methane Adsorption in a Metal–Organic Framework with Unsaturated Metal Sites by Direct Implementation of an ab Initio Derived Potential Energy Surface in GCMC Simulation

(2011) Linjiang Chen et al.   Journal of Physical Chemistry C

Heats of Adsorption of CO and CO2 in Metal–Organic Frameworks: Quantum Mechanical Study of CPO-27-M (M = Mg, Ni, Zn)

(2011) Loredana Valenzano et al.   Journal of Physical Chemistry C

Monitoring the Activation Process of the Giant Pore MIL-100(Al) by Solid State NMR

(2011) Mohamed Haouas et al.   Journal of Physical Chemistry C

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

Metal-Specific Interactions of H2Adsorbed within Isostructural Metal–Organic Frameworks

(2011) Stephen A. FitzGerald et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Toward Understanding Reactive Adsorption of Ammonia on Cu-MOF/Graphite Oxide Nanocomposites

(2011) Camille Petit et al.   LANGMUIR

Multi-scale theoretical investigation of hydrogen storage in covalent organic frameworks

(2011) Emmanuel Tylianakis et al.   Nanoscale

From microscopic insights of H2 adsorption to uptake estimations in MOFs

(2011) Diego A. Gomez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Altering the spin state of transition metal centers in metal–organic frameworks by molecular hydrogen adsorption: a first-principles study

(2011) Y. Y. Sun et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Open Metal Sites within Isostructural Metal-Organic Frameworks for Differential Recognition of Acetylene and Extraordinarily High Acetylene Storage Capacity at Room Temperature

(2010) Shengchang Xiang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Metal-Organic Frameworks with Exceptionally High Methane Uptake: Where and How is Methane Stored?

(2010) Hui Wu et al.   CHEMISTRY-A EUROPEAN JOURNAL

New Microporous Materials for Acetylene Storage and C2H2/CO2 Separation: Insights from Molecular Simulations

(2010) Michael Fischer et al.   CHEMPHYSCHEM

Multiscale simulation and modelling of adsorptive processes for energy gas storage and carbon dioxide capture in porous coordination frameworks

(2010) Zhonghua Xiang et al.   Energy & Environmental Science

Computational and Experimental Studies on the Adsorption of CO, N2, and CO2 on Mg-MOF-74

(2010) L. Valenzano et al.   Journal of Physical Chemistry C

Accurate Prediction of Hydrogen Adsorption in Metal−Organic Frameworks with Unsaturated Metal Sites via a Combined Density-Functional Theory and Molecular Mechanics Approach

(2010) Michael Fischer et al.   Journal of Physical Chemistry C

Water Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF

(2010) Lukáš Grajciar et al.   Journal of Physical Chemistry Letters

Adsorption Sites and Binding Nature of CO2 in Prototypical Metal−Organic Frameworks: A Combined Neutron Diffraction and First-Principles Study

(2010) Hui Wu et al.   Journal of Physical Chemistry Letters

Methane storage mechanism in the metal-organic framework Cu3(btc)2: An in situ neutron diffraction study

(2010) Juergen Getzschmann et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Origin of Enhanced Dihydrogen-Metal Interaction in Carboxylate BridgedCu2–Paddle-Wheel Frameworks

(2010) Yong-Hyun Kim et al.   PHYSICAL REVIEW LETTERS

Lithium-Doped 3D Covalent Organic Frameworks: High-Capacity Hydrogen Storage Materials

(2009) Dapeng Cao et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Adsorption of propane, propylene and isobutane on a metal–organic framework: Molecular simulation and experiment

(2009) Nabil Lamia et al.   CHEMICAL ENGINEERING SCIENCE

Recent advances on simulation and theory of hydrogen storage in metal–organic frameworks and covalent organic frameworks

(2009) Sang Soo Han et al.   CHEMICAL SOCIETY REVIEWS

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

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

Preferred Hydrogen Adsorption Sites in Various MOFs-A Comparative Computational Study

(2009) Michael Fischer et al.   CHEMPHYSCHEM

Molecular simulation of propane/propylene separation on the metal–organic framework CuBTC

(2009) Miguel Jorge et al.   COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS

Molecular simulation of hydrogen adsorption in metal-organic frameworks

(2009) Michael Fischer et al.   COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS

An Ab Initio Force Field for Predicting Hydrogen Storage in IRMOF Materials

(2009) Jia Fu et al.   Journal of Physical Chemistry C

Hydrogen Storage in Mesoporous Coordination Frameworks: Experiment and Molecular Simulation

(2009) Zhonghua Xiang et al.   Journal of Physical Chemistry C

A density functional for sparse matter

(2009) D C Langreth et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Ab Initio Study of Hydrogen Adsorption in MOF-5

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

Exceptionally High Acetylene Uptake in a Microporous Metal−Organic Framework with Open Metal Sites

(2009) Shengchang Xiang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Screening of Metal−Organic Frameworks for Carbon Dioxide Capture from Flue Gas Using a Combined Experimental and Modeling Approach

(2009) A. Özgür Yazaydın et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

High-Capacity Methane Storage in Metal−Organic Frameworks M2(dhtp): The Important Role of Open Metal Sites

(2009) Hui Wu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Identification of Adsorption Sites in Cu-BTC by Experimentation and Molecular Simulation

(2009) Elena García-Pérez et al.   LANGMUIR

Energetics and Dynamics ofH2Adsorbed in a Nanoporous Material at Low Temperature

(2009) Lingzhu Kong et al.   PHYSICAL REVIEW LETTERS

Hydrogen Storage in Microporous Metal-Organic Frameworks with Exposed Metal Sites

(2008) Mircea Dincă et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Highly tunable metal–organic frameworks with open metal centers

(2008) Eun-Young Choi et al.   CRYSTENGCOMM

Progress, Opportunities, and Challenges for Applying Atomically Detailed Modeling to Molecular Adsorption and Transport in Metal−Organic Framework Materials

(2008) Seda Keskin et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Investigation of the benzene-dimer potential energy surface: DFT/CCSD(T) correction scheme

(2008) Ota Bludský et al.   JOURNAL OF CHEMICAL PHYSICS

Modeling the Hydrogen Storage Materials with Exposed M2+ Coordination Sites

(2008) Monica Kosa et al.   Journal of Physical Chemistry C

Hydrogen Storage in 3D Covalent Organic Frameworks. A Multiscale Theoretical Investigation

(2008) Emmanouel Klontzas et al.   Journal of Physical Chemistry C

Understanding Water Adsorption in Cu−BTC Metal−Organic Frameworks

(2008) Juan Manuel Castillo et al.   Journal of Physical Chemistry C

Enhanced H2Adsorption in Isostructural Metal−Organic Frameworks with Open Metal Sites: Strong Dependence of the Binding Strength on Metal Ions

(2008) Wei Zhou et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Covalent Organic Frameworks as Exceptional Hydrogen Storage Materials

(2008) Sang Soo Han et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dramatic Tuning of Carbon Dioxide Uptake via Metal Substitution in a Coordination Polymer with Cylindrical Pores

(2008) Stephen R. Caskey et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Increasing the Density of Adsorbed Hydrogen with Coordinatively Unsaturated Metal Centers in Metal−Organic Frameworks

(2008) Yun Liu et al.   LANGMUIR

Effect of Open Metal Sites on Adsorption of Polar and Nonpolar Molecules in Metal−Organic Framework Cu-BTC

(2008) Jagadeswara R. Karra et al.   LANGMUIR

The importance of charge–quadrupole interactions for H2adsorption and diffusion in CuBTC

(2008) Jinchen Liu et al.   MOLECULAR SIMULATION

Hybrid porous solids: past, present, future

(2007) Gérard Férey   CHEMICAL SOCIETY REVIEWS