Modelling of framework materials at multiple scales: current practices and open questions

Machine learning for heterogeneous catalyst design and discovery

(2018) Bryan R. Goldsmith et al.   AICHE JOURNAL

Distinguishing Metal–Organic Frameworks

(2018) Senja Barthel et al.   CRYSTAL GROWTH & DESIGN

Computational Structure Prediction of (4,4)-Connected Copper Paddle-wheel-based MOFs: Influence of Ligand Functionalization on the Topological Preference

(2018) Sarawoot Impeng et al.   CRYSTAL GROWTH & DESIGN

Text Mining Metal–Organic Framework Papers

(2018) Sanghoon Park et al.   Journal of Chemical Information and Modeling

Can exact conditions improve machine-learned density functionals?

(2018) Jacob Hollingsworth et al.   JOURNAL OF CHEMICAL PHYSICS

Machine Learning Adaptive Basis Sets for Efficient Large Scale DFT Simulation

(2018) Ole Schütt et al.   Journal of Chemical Theory and Computation

Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks

(2018) Louis Vanduyfhuys et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Realistic Atomistic Structure of Amorphous Silicon from Machine-Learning-Driven Molecular Dynamics

(2018) Volker L. Deringer et al.   Journal of Physical Chemistry Letters

Cerium Metal–Organic Framework for Photocatalysis

(2018) Xin-Ping Wu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

(2018) Rafael Gómez-Bombarelli et al.   ACS Central Science

An open experimental database for exploring inorganic materials

(2018) Andriy Zakutayev et al.   Scientific Data

Compositional inhomogeneity and tuneable thermal expansion in mixed-metal ZIF-8 analogues

(2018) Adam F. Sapnik et al.   CHEMICAL COMMUNICATIONS

Machine learning for molecular and materials science

(2018) Keith T. Butler et al.   NATURE

Impacts of the Imidazolate Linker Substitution (CH3, Cl, or Br) on the Structural and Adsorptive Properties of ZIF-8

(2018) Gérald Chaplais et al.   Journal of Physical Chemistry C

Metal-organic framework glasses with permanent accessible porosity

(2018) Chao Zhou et al.   Nature Communications

Eigencages: Learning a Latent Space of Porous Cage Molecules

(2018) Arni Sturluson et al.   ACS Central Science

Macroscopic Simulation of Deformation in Soft Microporous Composites

(2017) Jack D. Evans et al.   Journal of Physical Chemistry Letters

Liquid metal–organic frameworks

(2017) Romain Gaillac et al.   NATURE MATERIALS

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

(2017) J. S. Smith et al.   Chemical Science

Bypassing the Kohn-Sham equations with machine learning

(2017) Felix Brockherde et al.   Nature Communications

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

Adsorption deformation of microporous composites

(2016) François-Xavier Coudert et al.   DALTON TRANSACTIONS

Defects and disorder in metal organic frameworks

(2016) Anthony K. Cheetham et al.   DALTON TRANSACTIONS

Coarse graining of force fields for metal–organic frameworks

(2016) Johannes P. Dürholt et al.   DALTON TRANSACTIONS

Understanding Structure, Metal Distribution, and Water Adsorption in Mixed-Metal MOF-74

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

ELATE: an open-source online application for analysis and visualization of elastic tensors

(2016) Romain Gaillac et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Nanoporous Transparent MOF Glasses with Accessible Internal Surface

(2016) Yingbo Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Melt-Quenched Glasses of Metal–Organic Frameworks

(2016) Thomas D. Bennett et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A pressure-amplifying framework material with negative gas adsorption transitions

(2016) Simon Krause et al.   NATURE

Encoding complexity within supramolecular analogues of frustrated magnets

(2016) Andrew B. Cairns et al.   Nature Chemistry

Modelling photophysical properties of metal–organic frameworks: a density functional theory based approach

(2016) Liam Wilbraham et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computational Screening of All Stoichiometric Inorganic Materials

(2016) Daniel W. Davies et al.   Chem

A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds

(2016) Maarten de Jong et al.   Scientific Reports

Advances in theory and their application within the field of zeolite chemistry

(2015) Veronique Van Speybroeck et al.   CHEMICAL SOCIETY REVIEWS

Synthesis of new zeolite structures

(2015) Jiyang Li et al.   CHEMICAL SOCIETY REVIEWS

Responsive Metal–Organic Frameworks and Framework Materials: Under Pressure, Taking the Heat, in the Spotlight, with Friends

(2015) François-Xavier Coudert   CHEMISTRY OF MATERIALS

QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks fromab initioinput

(2015) Louis Vanduyfhuys et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Negative linear compressibility

(2015) Andrew B. Cairns et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Unexpected coupling between flow and adsorption in porous media

(2015) Jean-Mathieu Vanson et al.   Soft Matter

In silico prediction and screening of modular crystal structures via a high-throughput genomic approach

(2015) Yi Li et al.   Nature Communications

Charting the complete elastic properties of inorganic crystalline compounds

(2015) Maarten de Jong et al.   Scientific Data

Pressure-Induced Bond Rearrangement and Reversible Phase Transformation in a Metal-Organic Framework

(2014) Elinor C. Spencer et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

New Stories of Zeolite Structures: Their Descriptions, Determinations, Predictions, and Evaluations

(2014) Yi Li et al.   CHEMICAL REVIEWS

Water Stability and Adsorption in Metal–Organic Frameworks

(2014) Nicholas C. Burtch et al.   CHEMICAL REVIEWS

High-throughput computational screening of metal–organic frameworks

(2014) Yamil J. Colón et al.   CHEMICAL SOCIETY REVIEWS

Methane storage in metal–organic frameworks

(2014) Yabing He et al.   CHEMICAL SOCIETY REVIEWS

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

An efficient approach to ab initio Monte Carlo simulation

(2014) Jeff Leiding et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic Chemical Potentials of Porous Metal–Organic Frameworks

(2014) Keith T. Butler et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Silver-mordenite for radiologic gas capture from complex streams: Dual catalytic CH3I decomposition and I confinement

(2014) Tina M. Nenoff et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Screening of hypothetical metal–organic frameworks for H2 storage

(2014) Diego A. Gomez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Spin correlations inCa3Co2O6: Polarized-neutron diffraction and Monte Carlo study

(2014) Joseph A. M. Paddison et al.   PHYSICAL REVIEW B

Dynamic Photo-Switching in Metal-Organic Frameworks as a Route to Low-Energy Carbon Dioxide Capture and Release

(2013) Richelle Lyndon et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The Zeolite Conundrum: Why Are There so Many Hypothetical Zeolites and so Few Observed? A Possible Answer from the Zeolite-Type Frameworks Perceived As Packings of Tiles

(2013) Vladislav A. Blatov et al.   CHEMISTRY OF MATERIALS

Theoretical Limits of Hydrogen Storage in Metal–Organic Frameworks: Opportunities and Trade-Offs

(2013) Jacob Goldsmith et al.   CHEMISTRY OF MATERIALS

A Density-Functional Theory-Based Neural Network Potential for Water Clusters Including van der Waals Corrections

(2013) Tobias Morawietz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Exploiting High Pressures to Generate Porosity, Polymorphism, And Lattice Expansion in the Nonporous Molecular Framework Zn(CN)2

(2013) Saul H. Lapidus et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

MOF-FF - A flexible first-principles derived force field for metal-organic frameworks

(2013) Sareeya Bureekaew et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Systematic investigation of the mechanical properties of pure silica zeolites: stiffness, anisotropy, and negative linear compressibility

(2013) François-Xavier Coudert   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2013) Anubhav Jain et al.   APL Materials

FraGen: a computer program for real-space structure solution of extended inorganic frameworks

(2012) Yi Li et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Ab Initio Parametrized Force Field for the Flexible Metal–Organic Framework MIL-53(Al)

(2012) L. Vanduyfhuys et al.   Journal of Chemical Theory and Computation

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

(2012) Taku Watanabe et al.   LANGMUIR

Monomolecular cracking of propane over acidic chabazite: An ab initio molecular dynamics and transition path sampling study

(2011) Tomáš Bučko et al.   JOURNAL OF CATALYSIS

Large-scale screening of hypothetical metal–organic frameworks

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

A database of new zeolite-like materials

(2011) Ramdas Pophale et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Rational Approaches toward the Design and Synthesis of Zeolitic Inorganic Open-Framework Materials

(2010) Jihong Yu et al.   ACCOUNTS OF CHEMICAL RESEARCH

Computational screening of metal-organic frameworks for xenon/krypton separation

(2010) Patrick Ryan et al.   AICHE JOURNAL

Feasibility of Pure Silica Zeolites

(2010) Yuriy G. Bushuev et al.   Journal of Physical Chemistry C

Radioactive Iodine Capture in Silver-Containing Mordenites through Nanoscale Silver Iodide Formation

(2010) Karena W. Chapman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An extensive theoretical survey of low-density allotropy in silicon

(2010) Martijn A. Zwijnenburg et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computational screening of metal–organic frameworks for large-molecule chemical sensing

(2010) Jeffery A. Greathouse et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Apparent Scarcity of Low-Density Polymorphs of Inorganic Solids

(2010) Martijn A. Zwijnenburg et al.   PHYSICAL REVIEW LETTERS

Soft porous crystals

(2009) Satoshi Horike et al.   Nature Chemistry

Absence of Limitations on the Framework Density and Pore Size of High-Silica Zeolites

(2008) Martijn A. Zwijnenburg et al.   CHEMISTRY OF MATERIALS