ARC–MOF: A Diverse Database of Metal-Organic Frameworks with DFT-Derived Partial Atomic Charges and Descriptors for Machine Learning

Gaussian approximation of dispersion potentials for efficient featurization and machine-learning predictions of metal–organic frameworks

(2022) Sihoon Choi et al.   JOURNAL OF CHEMICAL PHYSICS

High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration

(2022) Andrew S. Rosen et al.   npj Computational Materials

The HEALED SBU Library of Chemically Realistic Building Blocks for Construction of Hypothetical Metal–Organic Frameworks

(2022) Marco Gibaldi et al.   ACS Applied Materials & Interfaces

Computation and data driven discovery of topological phononic materials

(2021) Jiangxu Li et al.   Nature Communications

Computational Screening of Trillions of Metal–Organic Frameworks for High-Performance Methane Storage

(2021) Sangwon Lee et al.   ACS Applied Materials & Interfaces

Interpretable Machine Learning-Based Predictions of Methane Uptake Isotherms in Metal–Organic Frameworks

(2021) Rishi Gurnani et al.   CHEMISTRY OF MATERIALS

Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal–Organic Frameworks

(2021) Srinivasu Kancharlapalli et al.   Journal of Chemical Theory and Computation

Magnetic ordering through itinerant ferromagnetism in a metal–organic framework

(2021) Jesse G. Park et al.   Nature Chemistry

Chitosan-coated Zn-metal-organic framework nanocomposites for effective targeted delivery of LNA-antisense miR-224 to colon tumor: in vitro studies

(2021) Negin Mokri et al.   GENE THERAPY

Machine learning using host/guest energy histograms to predict adsorption in metal–organic frameworks: Application to short alkanes and Xe/Kr mixtures

(2021) Zhao Li et al.   JOURNAL OF CHEMICAL PHYSICS

Diversifying Databases of Metal Organic Frameworks for High-Throughput Computational Screening

(2021) Sauradeep Majumdar et al.   ACS Applied Materials & Interfaces

A scalable metal-organic framework as a durable physisorbent for carbon dioxide capture

(2021) Jian-Bin Lin et al.   SCIENCE

Prediction of MOF performance in Vacuum-Swing Adsorption systems for post-combustion CO2 capture based on integrated molecular simulation, process optimizations, and machine learning models.

(2020) Thomas Burns et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Adsorption Isotherm Predictions for Multiple Molecules in MOFs Using the Same Deep Learning Model

(2020) Ryther Anderson et al.   Journal of Chemical Theory and Computation

Impact of Chemical Features on Methane Adsorption by Porous Materials at Varying Pressures

(2020) Maryam Pardakhti et al.   Journal of Physical Chemistry C

Big-Data Science in Porous Materials: Materials Genomics and Machine Learning

(2020) Kevin Maik Jablonka et al.   CHEMICAL REVIEWS

Message Passing Neural Networks for Partial Charge Assignment to Metal-Organic Frameworks

(2020) Ali Raza et al.   Journal of Physical Chemistry C

Understanding the diversity of the metal-organic framework ecosystem

(2020) Seyed Mohamad Moosavi et al.   Nature Communications

Ultrathin water-stable metal-organic framework membranes for ion separation

(2020) Meipeng Jian et al.   Science Advances

A Pilot‐Scale Demonstration of Mobile Direct Air Capture Using Metal‐Organic Frameworks

(2020) Muhammad Munir Sadiq et al.   Advanced Sustainable Systems

High-Performing Deep Learning Regression Models for Predicting Low-Pressure CO2 Adsorption Properties of Metal–Organic Frameworks

(2020) Jake Burner et al.   Journal of Physical Chemistry C

Robust Machine Learning Models for Predicting High CO2 Working Capacity and CO2/H2 Selectivity of Gas Adsorption in Metal Organic Frameworks for Pre-Combustion Carbon Capture

(2019) Hana Dureckova et al.   Journal of Physical Chemistry C

Catalysis by Metal Organic Frameworks: Perspective and Suggestions for Future Research

(2019) Dong Yang et al.   ACS Catalysis

Genetic algorithms for computational materials discovery accelerated by machine learning

(2019) Paul C. Jennings et al.   npj Computational Materials

DScribe: Library of descriptors for machine learning in materials science

(2019) Lauri Himanen et al.   COMPUTER PHYSICS COMMUNICATIONS

Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019

(2019) Yongchul G. Chung et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Data-driven design of metal–organic frameworks for wet flue gas CO2 capture

(2019) Peter G. Boyd et al.   NATURE

Role of Pore Chemistry and Topology in the CO2 Capture Capabilities of MOFs: From Molecular Simulation to Machine Learning

(2018) Ryther Anderson et al.   CHEMISTRY OF MATERIALS

Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials

(2018) Daniele Ongari et al.   Journal of Chemical Theory and Computation

Attainable Volumetric Targets for Adsorption-Based Hydrogen Storage in Porous Crystals: Molecular Simulation and Machine Learning

(2018) Grace Anderson et al.   Journal of Physical Chemistry C

Materials genomics methods for high-throughput construction of COFs and targeted synthesis

(2018) Youshi Lan et al.   Nature Communications

Split-Charge Equilibration Parameters for Generating Rapid Partial Atomic Charges in Metal–Organic Frameworks and Porous Polymer Networks for High-Throughput Screening

(2017) Sean P. Collins et al.   Journal of Physical Chemistry C

High-Throughput Computational Screening of Multivariate Metal–Organic Frameworks (MTV-MOFs) for CO2 Capture

(2017) Song Li et al.   Journal of Physical Chemistry Letters

Universal fragment descriptors for predicting properties of inorganic crystals

(2017) Olexandr Isayev 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

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

(2016) Dalar Nazarian et al.   CHEMISTRY OF MATERIALS

A generalized method for constructing hypothetical nanoporous materials of any net topology from graph theory

(2016) Peter G. Boyd et al.   CRYSTENGCOMM

Quantitative Structure-Property Relationship Models for Recognizing Metal Organic Frameworks (MOFs) with High CO2Working Capacity and CO2/CH4Selectivity for Methane Purification

(2016) Mohammad Zein Aghaji et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

molSimplify: A toolkit for automating discovery in inorganic chemistry

(2016) Efthymios I. Ioannidis et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Comparing molecules and solids across structural and alchemical space

(2016) Sandip De et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

High-throughput computational screening of 137953 metal–organic frameworks for membrane separation of a CO2/N2/CH4 mixture

(2016) Zhiwei Qiao et al.   Journal of Materials Chemistry A

The Cambridge Structural Database

(2016) Colin R. Groom et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

The role of metal–organic frameworks in a carbon-neutral energy cycle

(2016) Alexander Schoedel et al.   Nature Energy

Computational predictions of energy materials using density functional theory

(2016) Anubhav Jain et al.   Nature Reviews Materials

Materials design by evolutionary optimization of functional groups in metal-organic frameworks

(2016) S. P. Collins et al.   Science Advances

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

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

In silico prediction of MOFs with high deliverable capacity or internal surface area

(2015) Yi Bao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hierarchical Density Estimates for Data Clustering, Visualization, and Outlier Detection

(2015) Ricardo J. G. B. Campello et al.   ACM Transactions on Knowledge Discovery from Data

Computational Design of Metal–Organic Frameworks Based on Stable Zirconium Building Units for Storage and Delivery of Methane

(2014) Diego A. Gomez-Gualdron et al.   CHEMISTRY OF MATERIALS

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

Atomic Property Weighted Radial Distribution Functions Descriptors of Metal–Organic Frameworks for the Prediction of Gas Uptake Capacity

(2013) Michael Fernandez et al.   Journal of Physical Chemistry C

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

On representing chemical environments

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

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

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

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

Development and Evaluation of Porous Materials for Carbon Dioxide Separation and Capture

(2011) Youn-Sang Bae et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Trace compounds affecting biogas energy utilisation – A review

(2011) S. Rasi et al.   ENERGY CONVERSION AND MANAGEMENT

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

A Porous Flexible Homochiral SrSi2 Array of Single-Stranded Helical Nanotubes Exhibiting Single-Crystal-to-Single-Crystal Oxidation Transformation

(2010) You-Gui Huang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Post-combustion CO2 capture with chemical absorption: A state-of-the-art review

(2010) M. Wang et al.   CHEMICAL ENGINEERING RESEARCH & 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

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

(2009) Tina Düren et al.   CHEMICAL SOCIETY REVIEWS

First principles computational materials design for energy storage materials in lithium ion batteries

(2009) Ying Shirley Meng et al.   Energy & Environmental Science

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

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

Transferable Force Field for Carbon Dioxide Adsorption in Zeolites

(2009) Almudena García-Sánchez et al.   Journal of Physical Chemistry C

Covalent radii revisited

(2008) Beatriz Cordero et al.   DALTON TRANSACTIONS

An Accurate and Transferable Intermolecular Diatomic Hydrogen Potential for Condensed Phase Simulation

(2008) Jonathan L. Belof et al.   Journal of Chemical Theory and Computation