Identifying promising metal–organic frameworks for heterogeneous catalysis via high‐throughput periodic density functional theory

Unraveling reaction networks behind the catalytic oxidation of methane with H2O2 over a mixed-metal MIL-53(Al,Fe) MOF catalyst

(2018) Ágnes Szécsényi et al.   Chemical Science

Computer-aided discovery of a metal–organic framework with superior oxygen uptake

(2018) Peyman Z. Moghadam et al.   Nature Communications

Understanding and Breaking Scaling Relations in Single-Site Catalysis: Methane to Methanol Conversion by FeIV═O

(2018) Terry Z. H. Gani et al.   ACS Catalysis

Isolated Fe Sites in Metal Organic Frameworks Catalyze the Direct Conversion of Methane to Methanol

(2018) Dmitrii Y. Osadchii et al.   ACS Catalysis

Cation-exchanged zeolites for the selective oxidation of methane to methanol

(2018) Ambarish R. Kulkarni et al.   Catalysis Science & Technology

Room-Temperature Methane Conversion by Graphene-Confined Single Iron Atoms

(2018) Xiaoju Cui et al.   Chem

Benchmarking of GGA density functionals for modeling structures of nanoporous, rigid and flexible MOFs

(2018) Filip Formalik et al.   JOURNAL OF CHEMICAL PHYSICS

Viewpoint on the Partial Oxidation of Methane to Methanol Using Cu- and Fe-Exchanged Zeolites

(2018) Kimberly T. Dinh et al.   ACS Catalysis

Dynamic Workflows for Routine Materials Discovery in Surface Science

(2018) Kevin Tran et al.   Journal of Chemical Information and Modeling

Bioinspired Metal–Organic Framework Catalysts for Selective Methane Oxidation to Methanol

(2018) Jayeon Baek et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Methane Oxidation to Methanol Catalyzed by Cu-Oxo Clusters Stabilized in NU-1000 Metal–Organic Framework

(2017) Takaaki Ikuno et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanistic insights into heterogeneous methane activation

(2017) Allegra A. Latimer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis

(2017) Varinia Bernales et al.   ACS Central Science

Assessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization

(2017) Nils E. R. Zimmermann et al.   Frontiers in Materials

High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory

(2017) Kamal Choudhary et al.   Scientific Reports

Continuous selective oxidation of methane to methanol over Cu- and Fe-modified ZSM-5 catalysts in a flow reactor

(2016) Jun Xu et al.   CATALYSIS TODAY

Exploiting redox activity in metal–organic frameworks: concepts, trends and perspectives

(2016) D. M. D'Alessandro   CHEMICAL COMMUNICATIONS

Large-Scale Refinement of Metal−Organic Framework Structures Using Density Functional Theory

(2016) Dalar Nazarian et al.   CHEMISTRY OF MATERIALS

AiiDA: automated interactive infrastructure and database for computational science

(2016) Giovanni Pizzi et al.   COMPUTATIONAL MATERIALS SCIENCE

A structurally flexible triazolate-based metal–organic framework featuring coordinatively unsaturated copper(i) sites

(2016) P. Schmieder et al.   DALTON TRANSACTIONS

Evaluating topologically diverse metal–organic frameworks for cryo-adsorbed hydrogen storage

(2016) Diego A. Gómez-Gualdrón et al.   Energy & Environmental Science

Accelerated Computational Analysis of Metal–Organic Frameworks for Oxidation Catalysis

(2016) Konstantinos D. Vogiatzis et al.   Journal of Physical Chemistry C

Understanding trends in C–H bond activation in heterogeneous catalysis

(2016) Allegra A. Latimer et al.   NATURE MATERIALS

Computationally Exploring Confinement Effects in the Methane-to-Methanol Conversion Over Iron-Oxo Centers in Zeolites

(2016) Florian Göltl et al.   ACS Catalysis

Direct Conversion of Methane to Methanol by Metal-Exchanged ZSM-5 Zeolite (Metal = Fe, Co, Ni, Cu)

(2016) M. Haris Mahyuddin et al.   ACS Catalysis

Highly selective sorption of CO2 and N2O and strong gas-framework interactions in a nickel(ii) organic material

(2016) Xiaoping Zhang et al.   Journal of Materials Chemistry A

Chemical, thermal and mechanical stabilities of metal–organic frameworks

(2016) Ashlee J. Howarth et al.   Nature Reviews Materials

In silico discovery of metal-organic frameworks for precombustion CO2 capture using a genetic algorithm

(2016) Y. G. Chung et al.   Science Advances

FireWorks: a dynamic workflow system designed for high-throughput applications

(2015) Anubhav Jain et al.   CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE

Elucidating Lewis acidity of metal sites in MFU-4l metal-organic frameworks: N2O and CO2 adsorption in MFU-4l, CuI-MFU-4l and Li-MFU-4l

(2015) Dmytro Denysenko et al.   MICROPOROUS AND MESOPOROUS MATERIALS

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

(2015) David Dubbeldam et al.   MOLECULAR SIMULATION

Single-site trinuclear copper oxygen clusters in mordenite for selective conversion of methane to methanol

(2015) Sebastian Grundner et al.   Nature Communications

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

Methane Activation by Heterogeneous Catalysis

(2014) Raimund Horn et al.   CATALYSIS LETTERS

Computation-Ready, Experimental Metal–Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals

(2014) Yongchul G. Chung et al.   CHEMISTRY OF MATERIALS

XSEDE: Accelerating Scientific Discovery

(2014) John Towns et al.   COMPUTING IN SCIENCE & ENGINEERING

Capturing snapshots of post-synthetic metallation chemistry in metal–organic frameworks

(2014) Witold M. Bloch et al.   Nature Chemistry

Oxidation of ethane to ethanol by N2O in a metal–organic framework with coordinatively unsaturated iron(II) sites

(2014) Dianne J. Xiao et al.   Nature Chemistry

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

(2013) James E. Saal et al.   JOM

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

cp2k: atomistic simulations of condensed matter systems

(2013) Jürg Hutter et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

Direct Catalytic Conversion of Methane to Methanol in an Aqueous Medium by using Copper-Promoted Fe-ZSM-5

(2012) Ceri Hammond et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis

(2012) Shyue Ping Ong et al.   COMPUTATIONAL MATERIALS SCIENCE

The Computational Materials Repository

(2012) David D. Landis et al.   COMPUTING IN SCIENCE & ENGINEERING

Site-selective cyclometalation of a metal–organic framework

(2012) Phuong V. Dau et al.   Chemical Science

A high-throughput infrastructure for density functional theory calculations

(2011) Anubhav Jain et al.   COMPUTATIONAL MATERIALS SCIENCE

Metal–Organic Frameworks of Vanadium as Catalysts for Conversion of Methane to Acetic Acid

(2011) Anh Phan et al.   INORGANIC CHEMISTRY

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials

(2011) Thomas F. Willems et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Large-scale screening of hypothetical metal–organic frameworks

(2011) Christopher E. Wilmer et al.   Nature Chemistry

Universal transition state scaling relations for (de)hydrogenation over transition metals

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

High thermal and chemical stability in pyrazolate-bridged metal–organic frameworks with exposed metal sites

(2011) Valentina Colombo et al.   Chemical Science

A robust porous PtS-type Cu(ii) metal–organic framework: single-crystal-to-single-crystal transformation with reversible guest intercalation accompanied by colour change

(2010) Yun Ling et al.   CRYSTENGCOMM

Adsorption of CO2, CH4, N2O, and N2on MOF-5, MOF-177, and Zeolite 5A

(2010) Dipendu Saha et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Oxygen Precursor to the Reactive Intermediate in Methanol Synthesis by Cu-ZSM-5

(2010) Pieter J. Smeets et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Toward Copper(I)-Iodide-Based Coordination Architectures viaN,N′-Bis(pyridylcarbonyl)-4,4′-diaminodiphenyl Ether with Different Solvent Compositions

(2009) Biing-Chiau Tzeng et al.   CRYSTAL GROWTH & DESIGN

A grid-based Bader analysis algorithm without lattice bias

(2009) W Tang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

A [Cu2O]2+core in Cu-ZSM-5, the active site in the oxidation of methane to methanol

(2009) Julia S. Woertink et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA