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Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials
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Projector augmented-wave method
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Computational Study on the Influences of Framework Charges on CO 2 Uptake in Metal−Organic Frameworks
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A generalization of the charge equilibration method for nonmetallic materials
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Split-Charge Equilibration Parameters for Generating Rapid Partial Atomic Charges in Metal–Organic Frameworks and Porous Polymer Networks for High-Throughput Screening
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Sustainable porous carbons with a superior performance for CO2 capture
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High-Throughput Screening of Metal–Organic Frameworks for CO 2 Capture in the Presence of Water
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Computational screening of metal-organic frameworks for xenon/krypton separation
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Charge equilibration for molecular dynamics simulations
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Charge Equilibration Based on Atomic Ionization in Metal–Organic Frameworks
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Structure–property relationships of porous materials for carbon dioxide separation and capture
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EQeq+C: An Empirical Bond-Order-Corrected Extended Charge Equilibration Method
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DREIDING: a generic force field for molecular simulations
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Toward an Understanding of Zeolite Y as a Cracking Catalyst with the Use of Periodic Charge Equilibration
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The Role of Partial Atomic Charge Assignment Methods on the Computational Screening of Metal-Organic Frameworks for CO 2 Capture under Humid Conditions
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From ultrasoft pseudopotentials to the projector augmented-wave method
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Comparison of simple potential functions for simulating liquid water
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Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials
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Transferable and Extensible Machine Learning-Derived Atomic Charges for Modeling Hybrid Nanoporous Materials
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August 2020 |
Introduction to Metal–Organic Frameworks
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Critical analysis and extension of the Hirshfeld atoms in molecules
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April 2007 |
Modeling the Partial Atomic Charges in Inorganometallic Molecules and Solids and Charge Redistribution in Lithium-Ion Cathodes
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November 2014 |
An Extended Charge Equilibration Method
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August 2012 |
Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials
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January 2016 |
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July 2019 |
Screening Zeolites for Gas Separation Applications Involving Methane, Nitrogen, and Carbon Dioxide
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Vapor-Phase Metalation by Atomic Layer Deposition in a Metal–Organic Framework
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Confinement-Directed Adsorption of Noble Gases (Xe/Kr) in MFM-300(M)-Based Metal–Organic Framework Materials
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August 2020 |
Benchmarking density functional theory predictions of framework structures and properties in a chemically diverse test set of metal–organic frameworks
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Covalent radii revisited
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October 2019 |
RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials
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February 2015 |
Accelerating Applications of Metal–Organic Frameworks for Gas Adsorption and Separation by Computational Screening of Materials
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Selective Gas Adsorption and Unique Structural Topology of a Highly Stable Guest-Free Zeolite-Type MOF Material with N-rich Chiral Open Channels
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An Interpretation of Bond Lengths and a Classification of Bonds
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Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019
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November 2019 |
A Comprehensive Set of High-Quality Point Charges for Simulations of Metal–Organic Frameworks
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January 2016 |
Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases
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A Luminescent Microporous Metal-Organic Framework for the Fast and Reversible Detection of High Explosives
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Screening Metal–Organic Frameworks for Dynamic CO/N 2 Separation Using Complementary Adsorption Measurement Techniques
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September 2019 |
Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen
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July 2001 |
Isoreticular Expansion of Metal–Organic Frameworks via Pillaring of Metal Templated Tunable Building Layers: Hydrogen Storage and Selective CO 2 Capture
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October 2019 |
Application of natural zeolites in the purification and separation of gases
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July 2003 |
High-Throughput Screening of MOF Adsorbents and Membranes for H 2 Purification and CO 2 Capture
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September 2018 |
Identifying promising metal–organic frameworks for heterogeneous catalysis via high‐throughput periodic density functional theory
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February 2019 |
Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic Materials
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July 2012 |
Mesoporous metal–organic framework materials
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January 2012 |
Metal–organic framework with optimally selective xenon adsorption and separation
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June 2016 |
Bonded and nonbonded charge concentrations and their relation to molecular geometry and reactivity
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From local explanations to global understanding with explainable AI for trees
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January 2020 |
Introducing DDEC6 atomic population analysis: part 3. Comprehensive method to compute bond orders
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January 2017 |
Die Berechnung optischer und elektrostatischer Gitterpotentiale
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January 1921 |
Design and synthesis of an exceptionally stable and highly porous metal-organic framework
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November 1999 |
Screening of Covalent–Organic Frameworks for Adsorption Heat Pumps
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December 2019 |
Fast and Accurate Electrostatics in Metal Organic Frameworks with a Robust Charge Equilibration Parameterization for High-Throughput Virtual Screening of Gas Adsorption
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August 2013 |
Finding MOFs for Highly Selective CO 2 /N 2 Adsorption Using Materials Screening Based on Efficient Assignment of Atomic Point Charges
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February 2012 |
Carbon dioxide capture and efficient fixation in a dynamic porous coordination polymer
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September 2019 |
Topologically Guided, Automated Construction of Metal–Organic Frameworks and Their Evaluation for Energy-Related Applications
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September 2017 |
Ammonia Storage by Reversible Host-Guest Site Exchange in a Robust Metal-Organic Framework
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October 2018 |
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
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February 2013 |
Calculating and Characterizing the Charge Distributions in Solids
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June 2020 |