Computational development of the nanoporous materials genome

Polarizable Force Fields for CO2 and CH4 Adsorption in M-MOF-74

(2017) Tim M. Becker et al.   Journal of Physical Chemistry C

Force-Field Prediction of Materials Properties in Metal-Organic Frameworks

(2017) Peter G. Boyd et al.   Journal of Physical Chemistry Letters

The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials

(2017) Matthew Witman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Quantifying similarity of pore-geometry in nanoporous materials

(2017) Yongjin Lee et al.   Nature Communications

Structures of Metal–Organic Frameworks with Rod Secondary Building Units

(2016) Alexander Schoedel et al.   CHEMICAL REVIEWS

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

Computational characterization and prediction of metal–organic framework properties

(2016) François-Xavier Coudert et al.   COORDINATION CHEMISTRY REVIEWS

History and Utility of Zeolite Framework-Type Discovery from a Data-Science Perspective

(2016) Nils E. R. Zimmermann et al.   CRYSTAL GROWTH & DESIGN

A zeolitic imidazolate framework with conformational variety: conformational polymorphs versus frameworks with static conformational disorder

(2016) Sergej Springer et al.   CRYSTENGCOMM

Computational identification of organic porous molecular crystals

(2016) Jack D. Evans et al.   CRYSTENGCOMM

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

(2016) Peter G. Boyd et al.   CRYSTENGCOMM

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

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

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

Extension of the Universal Force Field for Metal–Organic Frameworks

(2016) Damien E. Coupry et al.   Journal of Chemical Theory and Computation

High-Throughput Screening of Metal–Organic Frameworks for Hydrogen Storage at Cryogenic Temperature

(2016) N. Scott Bobbitt et al.   Journal of Physical Chemistry C

Understanding the Mechanisms of CO2 Adsorption Enhancement in Pure Silica Zeolites under Humid Conditions

(2016) WooSeok Jeong et al.   Journal of Physical Chemistry C

Computational Identification and Experimental Evaluation of Metal–Organic Frameworks for Xylene Enrichment

(2016) Jason A. Gee et al.   Journal of Physical Chemistry C

High-Throughput Screening to Investigate the Relationship between the Selectivity and Working Capacity of Porous Materials for Propylene/Propane Adsorptive Separation

(2016) Byung Chul Yeo et al.   Journal of Physical Chemistry C

Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal–Organic Frameworks

(2016) Rocio Mercado et al.   Journal of Physical Chemistry C

Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations

(2016) J. Wieme et al.   Journal of Physical Chemistry C

Machine Learning Approach for Prediction and Search: Application to Methane Storage in a Metal–Organic Framework

(2016) Hiroshi Ohno et al.   Journal of Physical Chemistry C

High-Throughput Screening of Metal–Organic Frameworks for CO2 Capture in the Presence of Water

(2016) Song Li et al.   LANGMUIR

A pressure-amplifying framework material with negative gas adsorption transitions

(2016) Simon Krause et al.   NATURE

Machine-learning-assisted materials discovery using failed experiments

(2016) Paul Raccuglia et al.   NATURE

A general forcefield for accurate phonon properties of metal–organic frameworks

(2016) Jessica K. Bristow et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis

(2016) Matthew Witman et al.   Chemical Science

Metal–organic framework with optimally selective xenon adsorption and separation

(2016) Debasis Banerjee et al.   Nature Communications

Geometrical Properties Can Predict CO2 and N2 Adsorption Performance of Metal–Organic Frameworks (MOFs) at Low Pressure

(2016) Michael Fernandez et al.   ACS Combinatorial Science

Efficient identification of hydrophobic MOFs: application in the capture of toxic industrial chemicals

(2016) Peyman Z. Moghadam et al.   Journal of Materials Chemistry A

In silico screening of 4764 computation-ready, experimental metal–organic frameworks for CO2 separation

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

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

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

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

Seeking metal–organic frameworks for methane storage in natural gas vehicles

(2015) Jia Fu et al.   ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY

Mesoporous Fluorinated Metal-Organic Frameworks with Exceptional Adsorption of Fluorocarbons and CFCs

(2015) Teng-Hao Chen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

What Are the Best Materials To Separate a Xenon/Krypton Mixture?

(2015) Cory M. Simon et al.   CHEMISTRY OF MATERIALS

The materials genome in action: identifying the performance limits for methane storage

(2015) Cory M. Simon et al.   Energy & Environmental Science

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

Evaluation of Force Field Performance for High-Throughput Screening of Gas Uptake in Metal–Organic Frameworks

(2015) Jesse G. McDaniel et al.   Journal of Physical Chemistry C

Hydrothermal Breakdown of Flexible Metal–Organic Frameworks: A Study by First-Principles Molecular Dynamics

(2015) Volker Haigis et al.   Journal of Physical Chemistry Letters

Critical Factors Driving the High Volumetric Uptake of Methane in Cu3(btc)2

(2015) Zeric Hulvey et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ultrahigh Surface Area Zirconium MOFs and Insights into the Applicability of the BET Theory

(2015) Timothy C. Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Systematic Tuning and Multifunctionalization of Covalent Organic Polymers for Enhanced Carbon Capture

(2015) Zhonghua Xiang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Cooperative insertion of CO2 in diamine-appended metal-organic frameworks

(2015) Thomas M. McDonald et al.   NATURE

Methane storage in flexible metal–organic frameworks with intrinsic thermal management

(2015) Jarad A. Mason et al.   NATURE

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

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

Discovery of optimal zeolites for challenging separations and chemical transformations using predictive materials modeling

(2015) Peng Bai et al.   Nature Communications

Towards computational design of zeolite catalysts for CO2 reduction

(2015) A. W. Thornton et al.   RSC Advances

Computational exploration of metal–organic frameworks for CO2/CH4 separation via temperature swing adsorption

(2014) Zhengjie Li et al.   CHEMICAL ENGINEERING SCIENCE

High-throughput computational screening of metal–organic frameworks

(2014) Yamil J. Colón 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

Construction and Characterization of Structure Models of Crystalline Porous Polymers

(2014) Richard Luis Martin et al.   CRYSTAL GROWTH & DESIGN

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

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

Extension of the Universal Force Field to Metal–Organic Frameworks

(2014) Matthew A. Addicoat et al.   Journal of Chemical Theory and Computation

AuToGraFS: Automatic Topological Generator for Framework Structures

(2014) Matthew A. Addicoat et al.   JOURNAL OF PHYSICAL CHEMISTRY A

In Silico Discovery of High Deliverable Capacity Metal–Organic Frameworks

(2014) Yi Bao et al.   Journal of Physical Chemistry C

Efficient Determination of Accurate Force Fields for Porous Materials Using ab Initio Total Energy Calculations

(2014) Jihan Kim et al.   Journal of Physical Chemistry C

High-Throughput Screening of Porous Crystalline Materials for Hydrogen Storage Capacity near Room Temperature

(2014) Yamil J. Colón et al.   Journal of Physical Chemistry C

Exploring the Limits of Methane Storage and Delivery in Nanoporous Materials

(2014) Diego A. Gómez-Gualdrón et al.   Journal of Physical Chemistry C

In Silico Design of Three-Dimensional Porous Covalent Organic Frameworks via Known Synthesis Routes and Commercially Available Species

(2014) Richard L. Martin et al.   Journal of Physical Chemistry C

Charge Equilibration Based on Atomic Ionization in Metal–Organic Frameworks

(2014) Brad A. Wells et al.   Journal of Physical Chemistry C

Rapid and Accurate Machine Learning Recognition of High Performing Metal Organic Frameworks for CO2 Capture

(2014) Michael Fernandez et al.   Journal of Physical Chemistry Letters

In silico Design of Porous Polymer Networks: High-Throughput Screening for Methane Storage Materials

(2014) Richard L. Martin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

On the Flexibility of Metal–Organic Frameworks

(2014) Lev Sarkisov et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Screening of hypothetical metal–organic frameworks for H2 storage

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

Revealing the structure–property relationship of covalent organic frameworks for CO2 capture from postcombustion gas: a multi-scale computational study

(2014) Minman Tong et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Predicting low-k zeolite materials

(2014) Roberta Poloni et al.   Journal of Materials Chemistry C

Topological Analysis of Metal–Organic Frameworks with Polytopic Linkers and/or Multiple Building Units and the Minimal Transitivity Principle

(2013) Mian Li et al.   CHEMICAL REVIEWS

Tuning the Moisture and Thermal Stability of Metal–Organic Frameworks through Incorporation of Pendant Hydrophobic Groups

(2013) Trevor A. Makal et al.   CRYSTAL GROWTH & DESIGN

Optimization-Based Design of Metal–Organic Framework Materials

(2013) Richard Luis Martin et al.   Journal of Chemical Theory and Computation

Characterization and comparison of pore landscapes in crystalline porous materials

(2013) Marielle Pinheiro et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Large-Scale Quantitative Structure–Property Relationship (QSPR) Analysis of Methane Storage in Metal–Organic Frameworks

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

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

Mail-Order Metal–Organic Frameworks (MOFs): Designing Isoreticular MOF-5 Analogues Comprising Commercially Available Organic Molecules

(2013) Richard L. Martin 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

Large-Scale Screening of Zeolite Structures for CO2 Membrane Separations

(2013) Jihan Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Predictive Framework for Shape-Selective Separations in Three-Dimensional Zeolites and Metal–Organic Frameworks

(2013) Eric L. First et al.   LANGMUIR

Textural properties of a large collection of computationally constructed MOFs and zeolites

(2013) Benjamin J. Sikora et al.   MICROPOROUS AND MESOPOROUS MATERIALS

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

How ligands improve the hydrothermal stability and affect the adsorption in the IRMOF family

(2013) Luca Bellarosa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Thermodynamic screening of metal-substituted MOFs for carbon capture

(2013) Hyun Seung Koh et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Optimizing nanoporous materials for gas storage

(2013) Cory M. Simon et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Terminology of metal–organic frameworks and coordination polymers (IUPAC Recommendations 2013)

(2013) Stuart R. Batten et al.   PURE AND APPLIED CHEMISTRY

Exploring frontiers of high surface area metal–organic frameworks

(2013) Richard Luis Martin et al.   Chemical Science

New materials for methane capture from dilute and medium-concentration sources

(2013) Jihan Kim et al.   Nature Communications

Structure–property relationships of porous materials for carbon dioxide separation and capture

(2012) Christopher E. Wilmer et al.   Energy & Environmental Science

Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic Materials

(2012) Thomas A. Manz et al.   Journal of Chemical Theory and Computation

The removal of CO2 and N2 from natural gas: A review of conventional and emerging process technologies

(2012) T.E. Rufford et al.   JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING

Robust, Transferable, and Physically Motivated Force Fields for Gas Adsorption in Functionalized Zeolitic Imidazolate Frameworks

(2012) Jesse G. McDaniel et al.   Journal of Physical Chemistry C

Identification of Metal–Organic Framework Materials for Adsorption Separation of Rare Gases: Applicability of Ideal Adsorbed Solution Theory (IAST) and Effects of Inaccessible Framework Regions

(2012) Timothy Van Heest et al.   Journal of Physical Chemistry C

An Extended Charge Equilibration Method

(2012) Christopher E. Wilmer et al.   Journal of Physical Chemistry Letters

Predicting Large CO2 Adsorption in Aluminosilicate Zeolites for Postcombustion Carbon Dioxide Capture

(2012) Jihan Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Finding MOFs for Highly Selective CO2/N2 Adsorption Using Materials Screening Based on Efficient Assignment of Atomic Point Charges

(2012) Emmanuel Haldoupis et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2012) Taku Watanabe et al.   LANGMUIR

Large-Scale Computational Screening of Zeolites for Ethane/Ethene Separation

(2012) Jihan Kim et al.   LANGMUIR

In silico screening of carbon-capture materials

(2012) Li-Chiang Lin et al.   NATURE MATERIALS

Post-combustion carbon dioxide capture: Evolution towards utilization of nanomaterials

(2012) Zhi Hua Lee et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

Thermodynamic analysis of Xe/Kr selectivity in over 137 000 hypothetical metal–organic frameworks

(2012) Benjamin J. Sikora et al.   Chemical Science

Large-scale computational screening of metal-organic frameworks for CH4/H2 separation

(2011) Dong Wu et al.   AICHE JOURNAL

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

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

Deconstructing the Crystal Structures of Metal–Organic Frameworks and Related Materials into Their Underlying Nets

(2011) Michael O’Keeffe et al.   CHEMICAL REVIEWS

Mechanical properties of hybrid inorganic–organic framework materials: establishing fundamental structure–property relationships

(2011) Jin Chong Tan et al.   CHEMICAL SOCIETY REVIEWS

Structural Isomerism and Effect of Fluorination on Gas Adsorption in Copper-Tetrazolate Based Metal Organic Frameworks

(2011) Pradip Pachfule et al.   CHEMISTRY OF MATERIALS

Underlying nets in three-periodic coordination polymers: topology, taxonomy and prediction from a computer-aided analysis of the Cambridge Structural Database

(2011) E. V. Alexandrov et al.   CRYSTENGCOMM

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

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

Computational structure characterisation tools in application to ordered and disordered porous materials

(2011) Lev Sarkisov et al.   MOLECULAR SIMULATION

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

Computational characterization of zeolite porous networks: an automated approach

(2011) Eric L. First et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

In silico screening of metal–organic frameworks in separation applications

(2011) Rajamani Krishna et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Towards rapid computational screening of metal-organic frameworks for carbon dioxide capture: Calculation of framework charges via charge equilibration

(2010) Christopher E. Wilmer et al.   CHEMICAL ENGINEERING JOURNAL

Porous Polymer Networks: Synthesis, Porosity, and Applications in Gas Storage/Separation

(2010) Weigang Lu et al.   CHEMISTRY OF MATERIALS

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

De novo synthesis of a metal–organic framework material featuring ultrahigh surface area and gas storage capacities

(2010) Omar K. Farha et al.   Nature Chemistry

Direct Observation and Quantification of CO2Binding Within an Amine-Functionalized Nanoporous Solid

(2010) Ramanathan Vaidhyanathan et al.   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

Computational Discovery of New Zeolite-Like Materials

(2009) Michael W. Deem et al.   Journal of Physical Chemistry C

Screening of Metal−Organic Frameworks for Carbon Dioxide Capture from Flue Gas Using a Combined Experimental and Modeling Approach

(2009) A. Özgür Yazaydın et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Efficient Methods for Screening of Metal Organic Framework Membranes for Gas Separations Using Atomically Detailed Models

(2009) Seda Keskin et al.   LANGMUIR

The Reticular Chemistry Structure Resource (RCSR) Database of, and Symbols for, Crystal Nets

(2008) Michael O’Keeffe et al.   ACCOUNTS OF CHEMICAL RESEARCH

High-Throughput Synthesis of Zeolitic Imidazolate Frameworks and Application to CO2Capture

(2008) Rahul Banerjee et al.   SCIENCE