Spin Signature of Nonlocal Correlation Binding in Metal-Organic Frameworks

Small-Molecule Adsorption in Open-Site Metal–Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design

(2015) Kyuho Lee et al.   CHEMISTRY OF MATERIALS

Improving the Description of Nonmagnetic and Magnetic Molecular Crystals via the van der Waals Density Functional

(2015) Masao Obata et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

van der Waals forces in density functional theory: a review of the vdW-DF method

(2015) Kristian Berland et al.   REPORTS ON PROGRESS IN PHYSICS

Water Reaction Mechanism in Metal Organic Frameworks with Coordinatively Unsaturated Metal Ions: MOF-74

(2014) Kui Tan et al.   CHEMISTRY OF MATERIALS

van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions

(2014) Kristian Berland et al.   JOURNAL OF CHEMICAL PHYSICS

First Principle Calculations of the Potential Energy Curves for Electronic States of the Lithium Dimer

(2014) Monika Musiał et al.   Journal of Chemical Theory and Computation

Understanding Trends in CO2 Adsorption in Metal–Organic Frameworks with Open-Metal Sites

(2014) Roberta Poloni et al.   Journal of Physical Chemistry Letters

Study of van der Waals bonding and interactions in metal organic framework materials

(2014) Sebastian Zuluaga et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Spin polarization of Co(0001)/graphene junctions from first principles

(2014) G M Sipahi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

van der Waals density functional made accurate

(2014) Ikutaro Hamada   PHYSICAL REVIEW B

Interpretation of van der Waals density functionals

(2014) Per Hyldgaard et al.   PHYSICAL REVIEW B

Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional

(2014) Kristian Berland et al.   PHYSICAL REVIEW B

Hybrid Improper Ferroelectricity in a Multiferroic and Magnetoelectric Metal-Organic Framework

(2013) A. Stroppa et al.   ADVANCED MATERIALS

Pseudopotentials for high-throughput DFT calculations

(2013) Kevin F. Garrity et al.   COMPUTATIONAL MATERIALS SCIENCE

Water Cluster Confinement and Methane Adsorption in the Hydrophobic Cavities of a Fluorinated Metal–Organic Framework

(2013) Nour Nijem et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Design of a Metal–Organic Framework with Enhanced Back Bonding for Separation of N2 and CH4

(2013) Kyuho Lee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Tuning the Ferroelectric Polarization in a Multiferroic Metal–Organic Framework

(2013) Domenico Di Sante et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Implementation of van der Waals Density Functional Approach to the Spin-Polarized System: Interaction Potential between Oxygen Molecules

(2013) Masao Obata et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

When metal organic frameworks turn into linear magnets

(2013) Pieremanuele Canepa et al.   PHYSICAL REVIEW B

Nonlocal van der Waals density functional made simple and efficient

(2013) Riccardo Sabatini et al.   PHYSICAL REVIEW B

Diffusion of Small Molecules in Metal Organic Framework Materials

(2013) Pieremanuele Canepa et al.   PHYSICAL REVIEW LETTERS

A combined experimental and quantum chemical study of CO2 adsorption in the metal–organic framework CPO-27 with different metals

(2013) Decai Yu et al.   Chemical Science

High-throughput screening of small-molecule adsorption in MOF

(2013) Pieremanuele Canepa et al.   Journal of Materials Chemistry A

Tuning the Gate Opening Pressure of Metal–Organic Frameworks (MOFs) for the Selective Separation of Hydrocarbons

(2012) Nour Nijem et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

(2012) Jess Wellendorff et al.   PHYSICAL REVIEW B

Electric Control of Magnetization and Interplay between Orbital Ordering and Ferroelectricity in a Multiferroic Metal-Organic Framework

(2011) Alessandro Stroppa et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Metal–Organic Framework Materials as Chemical Sensors

(2011) Lauren E. Kreno et al.   CHEMICAL REVIEWS

Mechanical properties of hybrid inorganic–organic framework materials: establishing fundamental structure–property relationships

(2011) Jin Chong Tan et al.   CHEMICAL SOCIETY REVIEWS

Carbon dioxide capture-related gas adsorption and separation in metal-organic frameworks

(2011) Jian-Rong Li et al.   COORDINATION CHEMISTRY REVIEWS

Selective Binding of O2over N2in a Redox–Active Metal–Organic Framework with Open Iron(II) Coordination Sites

(2011) Eric D. Bloch et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The iron member of the CPO-27 coordination polymer series: Synthesis, characterization, and intriguing redox properties

(2011) Matthias Märcz et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Bridging homogeneous and heterogeneous catalysis with MOFs: “Click” reactions with Cu-MOF catalysts

(2010) I. Luz et al.   JOURNAL OF CATALYSIS

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic and magnetic properties of the graphene–ferromagnet interface

(2010) Yu S Dedkov et al.   NEW JOURNAL OF PHYSICS

Van der Waals density functional: An appropriate exchange functional

(2010) Valentino R. Cooper   PHYSICAL REVIEW B

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Polymerization reactions in porous coordination polymers

(2009) Takashi Uemura et al.   CHEMICAL SOCIETY REVIEWS

Magnetic metal–organic frameworks

(2009) Mohamedally Kurmoo   CHEMICAL SOCIETY REVIEWS

Hydrogen storage in metal–organic frameworks

(2009) Leslie J. Murray et al.   CHEMICAL SOCIETY REVIEWS

Metal–organic framework materials as catalysts

(2009) JeongYong Lee et al.   CHEMICAL SOCIETY REVIEWS

Luminescent metal–organic frameworks

(2009) M. D. Allendorf et al.   CHEMICAL SOCIETY REVIEWS

Molecular engineering for synthesizing novel structures of metal–organic frameworks with multifunctional properties

(2009) Shilun Qiu et al.   COORDINATION CHEMISTRY REVIEWS

Application of metal–organic frameworks with coordinatively unsaturated metal sites in storage and separation of methane and carbon dioxide

(2009) Pascal D. C. Dietzel et al.   JOURNAL OF MATERIALS CHEMISTRY

A density functional for sparse matter

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

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Near-Infrared Luminescent Lanthanide MOF Barcodes

(2009) Kiley A. White et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Lanthanide Metal-Organic Frameworks as Ziegler–Natta Catalysts for the Selective Polymerization of Isoprene

(2009) Marta J. Vitorino et al.   MACROMOLECULAR CHEMISTRY AND PHYSICS

Spin routes in organic semiconductors

(2009) V. Alek Dediu et al.   NATURE MATERIALS

Porous metal–organic-framework nanoscale carriers as a potential platform for drug delivery and imaging

(2009) Patricia Horcajada et al.   NATURE MATERIALS

Nonlocal van der Waals Density Functional Made Simple

(2009) Oleg A. Vydrov et al.   PHYSICAL REVIEW LETTERS

Self-consistent implementation of a nonlocal van der Waals density functional with a Gaussian basis set

(2008) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

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

Stress-Induced Chemical Detection Using Flexible Metal−Organic Frameworks

(2008) Mark D. Allendorf 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

Electronic and Magnetic Properties of Quasifreestanding Graphene on Ni

(2008) A. Varykhalov et al.   PHYSICAL REVIEW LETTERS