In silico Design of Porous Polymer Networks: High-Throughput Screening for Methane Storage Materials
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March 2014 |
Evaluating metal–organic frameworks for natural gas storage
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January 2014 |
De novo synthesis of a metal–organic framework material featuring ultrahigh surface area and gas storage capacities
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September 2010 |
Function-led design of new porous materials
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May 2015 |
Postsynthetic Tuning of Metal–Organic Frameworks for Targeted Applications
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February 2017 |
Separation of Hexane Isomers in a Metal-Organic Framework with Triangular Channels
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May 2013 |
Hydrocarbon Separations in a Metal-Organic Framework with Open Iron(II) Coordination Sites
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March 2012 |
Cooperative insertion of CO2 in diamine-appended metal-organic frameworks
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March 2015 |
Computation-Ready, Experimental Metal–Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals
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October 2014 |
Applications of metal–organic framework-derived materials in fuel cells and metal-air batteries
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May 2020 |
Increasing topological diversity during computational “synthesis” of porous crystals: how and why
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January 2019 |
TopoFF: MOF structure prediction using specifically optimized blueprints
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January 2018 |
A generalized method for constructing hypothetical nanoporous materials of any net topology from graph theory
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January 2016 |
Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019
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November 2019 |
Topologically Guided, Automated Construction of Metal–Organic Frameworks and Their Evaluation for Energy-Related Applications
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September 2017 |
Large-scale screening of hypothetical metal–organic frameworks
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November 2011 |
Scoping the polymer genome: A roadmap for rational polymer dielectrics design and beyond
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September 2018 |
Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach
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August 2016 |
Quantitative Structure-Property Relationship Models for Recognizing Metal Organic Frameworks (MOFs) with High CO 2 Working Capacity and CO 2 /CH 4 Selectivity for Methane Purification : Quantitative Structure-Property Relationship Models for Recognizing Metal Organic Frameworks (MOFs) with High CO2 Working Capacity and CO2/CH4 Selecti
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June 2016 |
An Automated Machine Learning architecture for the accelerated prediction of Metal-Organic Frameworks performance in energy and environmental applications
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June 2020 |
Atomic Property Weighted Radial Distribution Functions Descriptors of Metal–Organic Frameworks for the Prediction of Gas Uptake Capacity
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July 2013 |
Prediction of hydrogen adsorption in nanoporous materials from the energy distribution of adsorption sites
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August 2019 |
Energy-based descriptors to rapidly predict hydrogen storage in metal–organic frameworks
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January 2019 |
Attainable Volumetric Targets for Adsorption-Based Hydrogen Storage in Porous Crystals: Molecular Simulation and Machine Learning
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December 2018 |
Machine Learning Using Combined Structural and Chemical Descriptors for Prediction of Methane Adsorption Performance of Metal Organic Frameworks (MOFs)
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September 2017 |
A Robust Machine Learning Algorithm for the Prediction of Methane Adsorption in Nanoporous Materials
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June 2019 |
Large-Scale Quantitative Structure–Property Relationship (QSPR) Analysis of Methane Storage in Metal–Organic Frameworks
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April 2013 |
Understanding Quantitative Relationship between Methane Storage Capacities and Characteristic Properties of Metal–Organic Frameworks Based on Machine Learning
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March 2019 |
Machine Learning Prediction on Properties of Nanoporous Materials Utilizing Pore Geometry Barcodes
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October 2019 |
Adsorption Isotherm Predictions for Multiple Molecules in MOFs Using the Same Deep Learning Model
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January 2020 |
A Universal Machine Learning Algorithm for Large-Scale Screening of Materials
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February 2020 |
Selecting Adsorbents to Separate Diverse Near-Azeotropic Chemicals
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January 2020 |
Prediction of water stability of metal–organic frameworks using machine learning
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November 2020 |
Design of New Materials for Methane Storage
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March 2004 |
Metal-Organic Frameworks with Exceptionally High Methane Uptake: Where and How is Methane Stored?
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March 2010 |
MOF Crystal Chemistry Paving the Way to Gas Storage Needs: Aluminum-Based soc -MOF for CH 4 , O 2 , and CO 2 Storage
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October 2015 |
Machine-learning predictions of polymer properties with Polymer Genome
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November 2020 |
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
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February 2013 |
CurlySMILES: a chemical language to customize and annotate encodings of molecular and nanodevice structures
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January 2011 |
Submodel Selection and Evaluation in Regression. The X-Random Case
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December 1992 |
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
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December 1992 |
Transferable Potentials for Phase Equilibria. 4. United-Atom Description of Linear and Branched Alkenes and Alkylbenzenes
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August 2000 |
RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials
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February 2015 |
Benchmarking density functional theory predictions of framework structures and properties in a chemically diverse test set of metal–organic frameworks
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January 2015 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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October 1996 |
Projector augmented-wave method
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December 1994 |
Generalized Gradient Approximation Made Simple
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October 1996 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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April 2010 |
Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent Hubbard U Approach
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September 2006 |
Oxidation energies of transition metal oxides within the GGA + U framework
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May 2006 |
First-principles Hubbard U approach for small molecule binding in metal-organic frameworks
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May 2016 |
Tuning Binding Tendencies of Small Molecules in Metal–Organic Frameworks with Open Metal Sites by Metal Substitution and Linker Functionalization
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November 2018 |
Identification of High-CO 2 -Capacity Cationic Zeolites by Accurate Computational Screening
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May 2016 |
Secondary building units, nets and bonding in the chemistry of metal–organic frameworks
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January 2009 |
Metal-Organic Framework from an Anthracene Derivative Containing Nanoscopic Cages Exhibiting High Methane Uptake
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January 2008 |
How Well Do Approximate Models of Adsorption-Based CO 2 Capture Processes Predict Results of Detailed Process Models?
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January 2020 |