Combined quantum mechanical and molecular mechanical method for metal–organic frameworks: proton topologies of NU-1000

Hybrid computational approaches for deriving quantum mechanical insights into metal–organic frameworks

(2017) Kazuki Doitomi et al.   TETRAHEDRON LETTERS

Toward Inexpensive Photocatalytic Hydrogen Evolution: A Nickel Sulfide Catalyst Supported on a High-Stability Metal–Organic Framework

(2016) Aaron W. Peters et al.   ACS Applied Materials & Interfaces

Dioxygen binding to Fe-MOF-74: microscopic insights from periodic QM/MM calculations

(2016) Adhitya Mangala Putra Moeljadi et al.   CANADIAN JOURNAL OF CHEMISTRY

Synthetic Access to Atomically Dispersed Metals in Metal–Organic Frameworks via a Combined Atomic-Layer-Deposition-in-MOF and Metal-Exchange Approach

(2016) Rachel C. Klet et al.   CHEMISTRY OF MATERIALS

Installing Heterobimetallic Cobalt–Aluminum Single Sites on a Metal Organic Framework Support

(2016) Anthony B. Thompson et al.   CHEMISTRY OF MATERIALS

Stable Metal–Organic Framework-Supported Niobium Catalysts

(2016) Sol Ahn et al.   INORGANIC CHEMISTRY

Computationally Guided Discovery of a Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization

(2016) Varinia Bernales et al.   Journal of Physical Chemistry C

Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation

(2016) Manuel A. Ortuño et al.   Journal of Physical Chemistry C

An Exceptionally Stable Metal–Organic Framework Supported Molybdenum(VI) Oxide Catalyst for Cyclohexene Epoxidation

(2016) Hyunho Noh et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal–Organic Framework

(2016) Zhanyong Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Metal–Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature

(2016) Zhanyong Li et al.   ACS Central Science

Metal–Organic Framework Thin Films as Platforms for Atomic Layer Deposition of Cobalt Ions To Enable Electrocatalytic Water Oxidation

(2015) Chung-Wei Kung et al.   ACS Applied Materials & Interfaces

Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks

(2015) Samuel O. Odoh et al.   CHEMICAL REVIEWS

Targeted Single-Site MOF Node Modification: Trivalent Metal Loading via Atomic Layer Deposition

(2015) In Soo Kim et al.   CHEMISTRY OF MATERIALS

Theoretical Investigation of Charge Transfer in Metal Organic Frameworks for Electrochemical Device Applications

(2015) Sameer Patwardhan et al.   Journal of Physical Chemistry C

Metal–Organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts: NU-1000- and UiO-66-Supported Iridium Complexes

(2015) Dong Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Multiscale Model for a Metal–Organic Framework: High-Spin Rebound Mechanism in the Reaction of the Oxoiron(IV) Species of Fe-MOF-74

(2015) Hajime Hirao et al.   ACS Catalysis

Metal-Organic Frameworks as Selective or Chiral Oxidation Catalysts

(2014) Karen Leus et al.   CATALYSIS REVIEWS-SCIENCE AND ENGINEERING

Methane storage in metal–organic frameworks

(2014) Yabing He et al.   CHEMICAL SOCIETY REVIEWS

Transferable Force Field for Metal–Organic Frameworks from First-Principles: BTW-FF

(2014) Jessica K. Bristow et al.   Journal of Chemical Theory and Computation

Defining the Proton Topology of the Zr6-Based Metal–Organic Framework NU-1000

(2014) Nora Planas et al.   Journal of Physical Chemistry Letters

Vapor-Phase Metalation by Atomic Layer Deposition in a Metal–Organic Framework

(2013) Joseph E. Mondloch et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Catalysis by metal nanoparticles embedded on metal–organic frameworks

(2012) Amarajothi Dhakshinamoorthy et al.   CHEMICAL SOCIETY REVIEWS

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases

(2012) Aleksandr V. Marenich et al.   Journal of Chemical Theory and Computation

Tuned and Balanced Redistributed Charge Scheme for Combined Quantum Mechanical and Molecular Mechanical (QM/MM) Methods and Fragment Methods: Tuning Based on the CM5 Charge Model

(2012) Bo Wang et al.   Journal of Chemical Theory and Computation

Cavity-induced enantioselectivity reversal in a chiral metal–organic framework Brønsted acid catalyst

(2012) Min Zheng et al.   Chemical Science

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

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

Geometry optimization using tuned and balanced redistributed charge schemes for combined quantum mechanical and molecular mechanical calculations

(2011) Bo Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Catalysis by metal–organic frameworks: fundamentals and opportunities

(2011) Marco Ranocchiari et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Engineering Homochiral Metal-Organic Frameworks for Heterogeneous Asymmetric Catalysis and Enantioselective Separation

(2010) Yan Liu et al.   ADVANCED MATERIALS

Can Metal-Organic Framework Materials Play a Useful Role in Large-Scale Carbon Dioxide Separations?

(2010) Seda Keskin et al.   ChemSusChem

Hybrid Quantum Mechanics/Molecular Mechanics Investigation of (salen)Mn for use in Metal−Organic Frameworks

(2010) Gloria A. E. Oxford et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Combined Quantum Mechanical and Molecular Mechanical Methods for Calculating Potential Energy Surfaces: Tuned and Balanced Redistributed-Charge Algorithm

(2010) Bo Wang et al.   Journal of Chemical Theory and Computation

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

(2009) Shengqian Ma et al.   CHEMICAL COMMUNICATIONS

Industrial applications of metal–organic frameworks

(2009) Alexander U. Czaja et al.   CHEMICAL SOCIETY REVIEWS

Selective gas adsorption and separation in metal–organic frameworks

(2009) Jian-Rong Li et al.   CHEMICAL SOCIETY 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

Highly efficient separation of carbon dioxide by a metal-organic framework replete with open metal sites

(2009) D. Britt et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Structures and Mechanisms of the Carbonyl-ene Reaction between MOF-11 Encapsulated Formaldehyde and Propylene: An ONIOM Study

(2008) S. Choomwattana et al.   Journal of Physical Chemistry C

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 implementation of a fast and accurate QM/MM potential method in Amber

(2007) Ross C. Walker et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY