The effect of atomic point charges on adsorption isotherms of CO2 and water in metal organic frameworks

New Model for Predicting Adsorption of Polar Molecules in Metal–Organic Frameworks with Unsaturated Metal Sites

(2018) Christopher Campbell et al.   Journal of Physical Chemistry Letters

Introducing DDEC6 atomic population analysis: part 4. Efficient parallel computation of net atomic charges, atomic spin moments, bond orders, and more

(2018) Nidia Gabaldon Limas et al.   RSC Advances

Wavelength-Dependent Second Harmonic Generation Circular Dichroism for Differentiation of Col I and Col III Isoforms in Stromal Models of Ovarian Cancer Based on Intrinsic Chirality Differences

(2017) Kirby R. Campbell et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Computational Study of Water Adsorption in the Hydrophobic Metal–Organic Framework ZIF-8: Adsorption Mechanism and Acceleration of the Simulations

(2017) Hongda Zhang et al.   Journal of Physical Chemistry C

A Comprehensive Set of High-Quality Point Charges for Simulations of Metal–Organic Frameworks

(2016) Dalar Nazarian et al.   CHEMISTRY OF MATERIALS

Computational characterization and prediction of metal–organic framework properties

(2016) François-Xavier Coudert et al.   COORDINATION CHEMISTRY REVIEWS

Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development

(2016) Toon Verstraelen et al.   Journal of Chemical Theory and Computation

CO2 Adsorption in M-IRMOF-10 (M = Mg, Ca, Fe, Cu, Zn, Ge, Sr, Cd, Sn, Ba)

(2016) Joshua Borycz et al.   Journal of Physical Chemistry C

Highly selective adsorption of ethylene over ethane in a MOF featuring the combination of open metal site and π-complexation

(2015) Yiming Zhang et al.   CHEMICAL COMMUNICATIONS

Atomic charges for modeling metal–organic frameworks: Why and how

(2015) Said Hamad et al.   JOURNAL OF SOLID STATE CHEMISTRY

Water adsorption in UiO-66: the importance of defects

(2014) Pritha Ghosh et al.   CHEMICAL COMMUNICATIONS

Computational approaches to study adsorption in MOFs with unsaturated metal sites

(2014) Michael Fischer et al.   MOLECULAR SIMULATION

Spin Radical Enhanced Magnetocapacitance Effect in Intermolecular Excited States

(2013) Huidong Zang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Fast and Accurate Electrostatics in Metal Organic Frameworks with a Robust Charge Equilibration Parameterization for High-Throughput Virtual Screening of Gas Adsorption

(2013) Eugene S. Kadantsev et al.   Journal of Physical Chemistry Letters

Porous materials with optimal adsorption thermodynamics and kinetics for CO2 separation

(2013) Patrick Nugent et al.   NATURE

Review of recent advances in carbon dioxide separation and capture

(2013) Saeed Danaei Kenarsari et al.   RSC Advances

The effect of water adsorption on the structure of the carboxylate containing metal–organic frameworks Cu-BTC, Mg-MOF-74, and UiO-66

(2013) Jared B. DeCoste et al.   Journal of Materials Chemistry A

Structure–property relationships of porous materials for carbon dioxide separation and capture

(2012) Christopher E. Wilmer et al.   Energy & Environmental Science

Understanding the Effect of Trace Amount of Water on CO2 Capture in Natural Gas Upgrading in Metal–Organic Frameworks: A Molecular Simulation Study

(2012) Hongliang Huang et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Generalization of Natural Bond Orbital Analysis to Periodic Systems: Applications to Solids and Surfaces via Plane-Wave Density Functional Theory

(2012) Benjamin D. Dunnington et al.   Journal of Chemical Theory and Computation

First-Principles Prediction of the Effects of Temperature and Solvent Selection on the Dimerization of Benzoic Acid

(2012) Hieu H. Pham et al.   JOURNAL OF PHYSICAL CHEMISTRY B

An Extended Charge Equilibration Method

(2012) Christopher E. Wilmer et al.   Journal of Physical Chemistry Letters

Finding MOFs for Highly Selective CO2/N2 Adsorption Using Materials Screening Based on Efficient Assignment of Atomic Point Charges

(2012) Emmanuel Haldoupis et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Metal–Organic Framework Materials with Ultrahigh Surface Areas: Is the Sky the Limit?

(2012) Omar K. Farha et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Revealing the Structure–Property Relationships of Metal–Organic Frameworks for CO2 Capture from Flue Gas

(2012) Dong Wu et al.   LANGMUIR

Accelerating Applications of Metal–Organic Frameworks for Gas Adsorption and Separation by Computational Screening of Materials

(2012) Taku Watanabe et al.   LANGMUIR

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

(2012) Michael Fischer et al.   LANGMUIR

Functionalizing porous zirconium terephthalate UiO-66(Zr) for natural gas upgrading: a computational exploration

(2011) Qingyuan Yang et al.   CHEMICAL COMMUNICATIONS

Metal–Organic Frameworks for Separations

(2011) Jian-Rong Li et al.   CHEMICAL REVIEWS

Effect of Pore Topology and Accessibility on Gas Adsorption Capacity in Zeolitic−Imidazolate Frameworks: Bringing Molecular Simulation Close to Experiment

(2011) Ravichandar Babarao et al.   Journal of Physical Chemistry C

Accurate Treatment of Electrostatics during Molecular Adsorption in Nanoporous Crystals without Assigning Point Charges to Framework Atoms

(2011) Taku Watanabe et al.   Journal of Physical Chemistry C

Towards rapid computational screening of metal-organic frameworks for carbon dioxide capture: Calculation of framework charges via charge equilibration

(2010) Christopher E. Wilmer et al.   CHEMICAL ENGINEERING JOURNAL

Synthesis and Stability of Tagged UiO-66 Zr-MOFs

(2010) Mathivathani Kandiah et al.   CHEMISTRY OF MATERIALS

Functionalized MOFs for Enhanced CO2Capture

(2010) Antonio Torrisi et al.   CRYSTAL GROWTH & DESIGN

Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials

(2010) Thomas A. Manz et al.   Journal of Chemical Theory and Computation

A Theoretical Study of the Low-Lying Electronic States of the AlCCH Radical and Its Ions

(2010) Yue-Jie Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ultrahigh Porosity in Metal-Organic Frameworks

(2010) H. Furukawa et al.   SCIENCE

Gas storage in porous metal–organic frameworks for clean energy applications

(2009) Shengqian Ma et al.   CHEMICAL COMMUNICATIONS

Using molecular simulation to characterise metal–organic frameworks for adsorption applications

(2009) Tina Düren et al.   CHEMICAL SOCIETY REVIEWS

Enhanced CO2Adsorption in Metal-Organic Frameworks via Occupation of Open-Metal Sites by Coordinated Water Molecules

(2009) A. Özgür Yazaydın et al.   CHEMISTRY OF MATERIALS

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

(2009) Michael Fischer et al.   CHEMPHYSCHEM

Computational Study on the Influences of Framework Charges on CO2Uptake in Metal−Organic Frameworks

(2009) Chengcheng Zheng et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional

(2009) Carlos Campañá et al.   Journal of Chemical Theory and Computation

Stochastic Thermodynamics in Mesoscopic Chemical Oscillation Systems

(2009) Tiejun Xiao et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Molecular Simulations for Adsorptive Separation of CO2/CH4Mixture in Metal-Exposed, Catenated, and Charged Metal−Organic Frameworks

(2009) Ravichandar Babarao et al.   LANGMUIR

Computational study of the effect of organic linkers on natural gas upgrading in metal–organic frameworks

(2009) Wei Mu et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Low-coverage adsorption properties of the metal–organic framework MIL-47 studied by pulse chromatography and Monte Carlo simulations

(2009) Vincent Finsy et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A New Zirconium Inorganic Building Brick Forming Metal Organic Frameworks with Exceptional Stability

(2008) Jasmina Hafizovic Cavka et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2008) Jinchen Liu et al.   MOLECULAR SIMULATION

Room temperature synthesis of metal-organic frameworks: MOF-5, MOF-74, MOF-177, MOF-199, and IRMOF-0

(2008) David J. Tranchemontagne et al.   TETRAHEDRON

Understanding Inflections and Steps in Carbon Dioxide Adsorption Isotherms in Metal-Organic Frameworks

(2007) Krista S. Walton et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY