Realizing the data-driven, computational discovery of metal-organic framework catalysts

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

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

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

Open Catalyst 2020 (OC20) Dataset and Community Challenges

(2021) Lowik Chanussot et al.   ACS Catalysis

Computational catalysis for metal-organic frameworks: An overview

(2021) Gavin A. McCarver et al.   COORDINATION CHEMISTRY REVIEWS

Using collective knowledge to assign oxidation states of metal cations in metal–organic frameworks

(2021) Kevin Maik Jablonka et al.   Nature Chemistry

Using Machine Learning and Data Mining to Leverage Community Knowledge for the Engineering of Stable Metal–Organic Frameworks

(2021) Aditya Nandy et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

High-Throughput Screening of MOFs for Breakdown of V-Series Nerve Agents

(2020) Joseph M. Palomba et al.   ACS Applied Materials & Interfaces

Exploring the Tunability of Trimetallic MOF Nodes for Partial Oxidation of Methane to Methanol

(2020) Melissa Barona et al.   ACS Applied Materials & Interfaces

Seeing Is Believing: Experimental Spin States from Machine Learning Model Structure Predictions

(2020) Michael G. Taylor et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electronic Structure Modeling of Metal–Organic Frameworks

(2020) Jenna L. Mancuso et al.   CHEMICAL REVIEWS

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

(2020) Kevin Maik Jablonka et al.   CHEMICAL REVIEWS

Large-Scale Free Energy Calculations on a Computational MOF Database: Toward Synthetic Likelihood Predictions

(2020) Ryther Anderson et al.   CHEMISTRY OF MATERIALS

Metal-organic framework (MOF)-derived catalysts for fine chemical production

(2020) Hannelore Konnerth et al.   COORDINATION CHEMISTRY 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

Charge Separation and Charge Carrier Mobility in Photocatalytic Metal‐Organic Frameworks

(2020) Maria Fumanal et al.   ADVANCED FUNCTIONAL MATERIALS

High Throughput Methods in the Synthesis, Characterization, and Optimization of Porous Materials

(2020) Ivan G. Clayson et al.   ADVANCED MATERIALS

Transferable and Extensible Machine Learning-Derived Atomic Charges for Modeling Hybrid Nanoporous Materials

(2020) Vadim V. Korolev et al.   CHEMISTRY OF MATERIALS

Metal–Organic Framework Nodes as a Supporting Platform for Tailoring the Activity of Metal Catalysts

(2020) Zoha H. Syed et al.   ACS Catalysis

Digital Reticular Chemistry

(2020) Hao Lyu et al.   Chem

Influence of First and Second Coordination Environment on Structural Fe(II) Sites in MIL-101 for C–H Bond Activation in Methane

(2020) Jenny G. Vitillo et al.   ACS Catalysis

Data-driven materials research enabled by natural language processing and information extraction

(2020) Elsa A. Olivetti et al.   Applied Physics Reviews

Structure–Activity Relationships That Identify Metal–Organic Framework Catalysts for Methane Activation

(2019) Andrew S. Rosen et al.   ACS Catalysis

Capturing chemical intuition in synthesis of metal-organic frameworks

(2019) Seyed Mohamad Moosavi et al.   Nature Communications

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

(2019) Andrew S. Rosen et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Catalysis-Hub.org, an open electronic structure database for surface reactions

(2019) Kirsten T. Winther et al.   Scientific Data

Machine learning approaches to XANES spectra for quantitative 3D structural determination: The case of CO2 adsorption on CPO-27-Ni MOF

(2019) A.A. Guda et al.   RADIATION PHYSICS AND CHEMISTRY

High-throughput prediction of the ground-state collinear magnetic order of inorganic materials using Density Functional Theory

(2019) Matthew Kristofer Horton et al.   npj Computational Materials

Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis

(2019) Benjamin J. Bucior et al.   CRYSTAL GROWTH & DESIGN

Predicting Materials Properties with Little Data Using Shotgun Transfer Learning

(2019) Hironao Yamada et al.   ACS Central Science

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

Computational Screening of Metal–Organic Framework-Supported Single-Atom Transition-Metal Catalysts for the Gas-Phase Hydrolysis of Nerve Agents

(2019) Matthew L. Mendonca et al.   ACS Catalysis

High-throughput screening of solid-state catalysts for nerve agent degradation

(2018) Joseph M. Palomba et al.   CHEMICAL COMMUNICATIONS

Computational screening of MOF-supported transition metal catalysts for activity and selectivity in ethylene dimerization

(2018) Jingyun Ye et al.   JOURNAL OF CATALYSIS

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

(2016) Peter G. Boyd et al.   CRYSTENGCOMM

Accelerated Computational Analysis of Metal–Organic Frameworks for Oxidation Catalysis

(2016) Konstantinos D. Vogiatzis 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

The FAIR Guiding Principles for scientific data management and stewardship

(2016) Mark D. Wilkinson et al.   Scientific Data

Electronic Chemical Potentials of Porous Metal–Organic Frameworks

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