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

Calculating and Characterizing the Charge Distributions in Solids

(2020) Indrani Choudhuri et al.   Journal of Chemical Theory and Computation

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

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

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

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

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

Isoreticular Expansion of Metal–Organic Frameworks via Pillaring of Metal Templated Tunable Building Layers: Hydrogen Storage and Selective CO2 Capture

(2019) Kartik Maity et al.   CHEMISTRY-A EUROPEAN JOURNAL

Screening Metal–Organic Frameworks for Dynamic CO/N2 Separation Using Complementary Adsorption Measurement Techniques

(2019) Arwyn D. Evans et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Metal–Organic Frameworks and Their Applications

(2019) Parimal Kanti Bharadwaj et al.   Chemistry-An Asian Journal

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

In Silico Design of Metal Organic Frameworks with Enhanced CO2 Separation Performances: Role of Metal Sites

(2019) Gokay Avci et al.   Journal of Physical Chemistry C

Confinement-Directed Adsorption of Noble Gases (Xe/Kr) in MFM-300(M)-Based Metal–Organic Framework Materials

(2019) Srinivasu Kancharlapalli et al.   Journal of Physical Chemistry C

Carbon dioxide capture and efficient fixation in a dynamic porous coordination polymer

(2019) Pengyan Wu et al.   Nature Communications

Screening of Covalent–Organic Frameworks for Adsorption Heat Pumps

(2019) Wei Li et al.   ACS Applied Materials & Interfaces

The effect of atomic point charges on adsorption isotherms of CO2 and water in metal organic frameworks

(2019) Kristina Sladekova et al.   ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY

High-Throughput Screening of MOF Adsorbents and Membranes for H2 Purification and CO2 Capture

(2018) Gokay Avci et al.   ACS Applied Materials & Interfaces

Ammonia storage via reversible host-guest site exchange in a robust metal-organic framework

(2018) Martin Schroder et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials

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

Molecular Building Block-Based Electronic Charges for High-Throughput Screening of Metal–Organic Frameworks for Adsorption Applications

(2017) Edwin Argueta et al.   Journal of Chemical Theory and Computation

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

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Introducing DDEC6 atomic population analysis: part 3. Comprehensive method to compute bond orders

(2017) Thomas A. Manz   RSC Advances

The Role of Partial Atomic Charge Assignment Methods on the Computational Screening of Metal-Organic Frameworks for CO2 Capture under Humid Conditions

(2017) Wei Li et al.   ChemistrySelect

Computational development of the nanoporous materials genome

(2017) Peter G. Boyd et al.   Nature Reviews Materials

A Comprehensive Set of High-Quality Point Charges for Simulations of Metal–Organic Frameworks

(2016) Dalar Nazarian et al.   CHEMISTRY OF MATERIALS

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

(2016) Song Li et al.   LANGMUIR

Metal–organic framework with optimally selective xenon adsorption and separation

(2016) Debasis Banerjee et al.   Nature Communications

EQeq+C: An Empirical Bond-Order-Corrected Extended Charge Equilibration Method

(2015) Geoffrey C. Martin-Noble et al.   Journal of Chemical Theory and Computation

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

(2015) David Dubbeldam et al.   MOLECULAR SIMULATION

Benchmarking density functional theory predictions of framework structures and properties in a chemically diverse test set of metal–organic frameworks

(2015) Dalar Nazarian et al.   Journal of Materials Chemistry A

High-throughput computational screening of metal–organic frameworks

(2014) Yamil J. Colón et al.   CHEMICAL SOCIETY REVIEWS

Modeling the Partial Atomic Charges in Inorganometallic Molecules and Solids and Charge Redistribution in Lithium-Ion Cathodes

(2014) Bo Wang et al.   Journal of Chemical Theory and Computation

Charge Equilibration Based on Atomic Ionization in Metal–Organic Frameworks

(2014) Brad A. Wells 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

Vapor-Phase Metalation by Atomic Layer Deposition in a Metal–Organic Framework

(2013) Joseph E. Mondloch et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Introduction to Metal–Organic Frameworks

(2012) Hong-Cai Zhou et al.   CHEMICAL REVIEWS

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

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

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

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases

(2012) Aleksandr V. Marenich et al.   Journal of Chemical Theory and Computation

An Extended Charge Equilibration Method

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

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

Metal–Organic Frameworks for Light Harvesting and Photocatalysis

(2012) Jin-Liang Wang et al.   ACS Catalysis

Mesoporous metal–organic framework materials

(2011) Weimin Xuan et al.   CHEMICAL SOCIETY REVIEWS

Sustainable porous carbons with a superior performance for CO2 capture

(2011) Marta Sevilla et al.   Energy & Environmental Science

Screening Zeolites for Gas Separation Applications Involving Methane, Nitrogen, and Carbon Dioxide

(2011) Nathan K. Jensen et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Accurate Treatment of Electrostatics during Molecular Adsorption in Nanoporous Crystals without Assigning Point Charges to Framework Atoms

(2011) Taku Watanabe et al.   Journal of Physical Chemistry C

Computational screening of metal-organic frameworks for xenon/krypton separation

(2010) Patrick Ryan et al.   AICHE JOURNAL

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

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

A General Approach for Estimating Framework Charges in Metal−Organic Frameworks

(2010) Qing Xu et al.   Journal of Physical Chemistry C

A Luminescent Microporous Metal-Organic Framework for the Fast and Reversible Detection of High Explosives

(2009) Anjian Lan et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Computational Study on the Influences of Framework Charges on CO2Uptake in Metal−Organic Frameworks

(2009) Chengcheng Zheng et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

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

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

Selective Gas Adsorption and Unique Structural Topology of a Highly Stable Guest-Free Zeolite-Type MOF Material with N-rich Chiral Open Channels

(2008) Jian-Rong Li et al.   CHEMISTRY-A EUROPEAN JOURNAL

Covalent radii revisited

(2008) Beatriz Cordero et al.   DALTON TRANSACTIONS