Machine learning accelerates the investigation of targeted MOFs: performance prediction, rational design and intelligent synthesis
Metal-organic frameworks (MOFs) are a new class of nanoporous materials that are widely
used in various emerging fields due to their large specific surface area, high porosity and …
used in various emerging fields due to their large specific surface area, high porosity and …
Predicting hydrogen storage in MOFs via machine learning
The H 2 capacities of a diverse set of 918,734 metal-organic frameworks (MOFs) sourced
from 19 databases is predicted via machine learning (ML). Using only 7 structural features …
from 19 databases is predicted via machine learning (ML). Using only 7 structural features …
Beyond the Status Quo: Density Functional Tight Binding and Neural Network Potentials as a Versatile Simulation Strategy to Characterize Host–Guest Interactions in …
TS Hofer, RV Listyarini, E Hajdarevic… - The Journal of …, 2023 - ACS Publications
In recent years, research focused on synthesis, characterization, and application of metal–
organic frameworks (MOFs) has attracted increased interest, from both an experimental as …
organic frameworks (MOFs) has attracted increased interest, from both an experimental as …
Do Residual Solvent Molecules Always Hinder Gas Sorption in Metal–Organic Frameworks?
I Cooley, E Besley - Chemistry of Materials, 2023 - ACS Publications
The nature and magnitude of effects of residual solvent on gas uptake and selectivity in
metal–organic frameworks (MOFs) have been systematically studied using high-throughput …
metal–organic frameworks (MOFs) have been systematically studied using high-throughput …
A formally exact theory to construct nonreactive forcefields using linear regression to optimize bonded parameters
TA Manz - RSC advances, 2024 - pubs.rsc.org
This article derives theoretical foundations of force field functional theory (FFFT). FFFT
studies topics related to the functional representation of nonreactive forcefields to achieve …
studies topics related to the functional representation of nonreactive forcefields to achieve …
An automated protocol to construct flexibility parameters for classical forcefields: applications to metal–organic frameworks
In this work, forcefield flexibility parameters were constructed and validated for more than
100 metal–organic frameworks (MOFs). We used atom typing to identify bond types, angle …
100 metal–organic frameworks (MOFs). We used atom typing to identify bond types, angle …
Transferable and extensible machine learning-derived atomic charges for modeling hybrid nanoporous materials
VV Korolev, A Mitrofanov, EI Marchenko… - Chemistry of …, 2020 - ACS Publications
Nanoporous materials have attracted significant interest as an emerging platform for
adsorption-related applications. The high-throughput computational screening became a …
adsorption-related applications. The high-throughput computational screening became a …
Identifying misbonded atoms in the 2019 CoRE metal–organic framework database
Databases of experimentally-derived metal–organic framework (MOF) crystal structures are
useful for large-scale computational screening to identify which MOFs are best-suited for …
useful for large-scale computational screening to identify which MOFs are best-suited for …
Seven confluence principles: a case study of standardized statistical analysis for 26 methods that assign net atomic charges in molecules
TA Manz - RSC advances, 2020 - pubs.rsc.org
This article studies two kinds of information extracted from statistical correlations between
methods for assigning net atomic charges (NACs) in molecules. First, relative charge …
methods for assigning net atomic charges (NACs) in molecules. First, relative charge …
Efficient and accurate charge assignments via a multilayer connectivity-based atom contribution (m-CBAC) approach
Metal–organic frameworks (MOFs) have drawn considerable attention for their potential in a
variety of energy applications such as gas separations and storage. With thousands of MOFs …
variety of energy applications such as gas separations and storage. With thousands of MOFs …