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View article: Design of metal-organic frameworks using deep dreaming approaches
Design of metal-organic frameworks using deep dreaming approaches Open
Exploring the expansive and largely untapped chemical space of metal-organic frameworks (MOFs) holds promise for revolutionising the field of materials science. MOFs, hailed for their modular architecture, offer unmatched flexibility in cu…
View article: Design of metal-organic frameworks using deep dreaming approaches
Design of metal-organic frameworks using deep dreaming approaches Open
Exploring the expansive and largely untapped chemical space of metal-organic frameworks (MOFs) holds promise for revolutionising the field of materials science. MOFs, hailed for their modular architecture, offer unmatched flexibility in cu…
View article: CRAFTED: An exploratory database of simulated adsorption isotherms of nanoporous materials
CRAFTED: An exploratory database of simulated adsorption isotherms of nanoporous materials Open
Overview The files in this repository compose the Charge-dependent, Reproducible, Accessible, Forcefield-dependent, and Temperature-dependent Exploratory Database (CRAFTED) of adsorption isotherms. This dataset contains the simulation of C…
View article: CRAFTED: An exploratory database of simulated adsorption isotherms of nanoporous materials
CRAFTED: An exploratory database of simulated adsorption isotherms of nanoporous materials Open
Overview The files in this repository compose the Charge-dependent, Reproducible, Accessible, Forcefield-dependent, and Temperature-dependent Exploratory Database (CRAFTED) of adsorption isotherms. This dataset contains the simulation of C…
View article: CRAFTED: An exploratory database of simulated adsorption isotherms of nanoporous materials
CRAFTED: An exploratory database of simulated adsorption isotherms of nanoporous materials Open
Overview The files in this repository compose the Charge-dependent, Reproducible, Accessible, Forcefield-dependent, and Temperature-dependent Exploratory Database (CRAFTED) of adsorption isotherms. This dataset contains the simulation of C…
View article: A process-level perspective of the impact of molecular force fields on the computational screening of MOFs for carbon capture
A process-level perspective of the impact of molecular force fields on the computational screening of MOFs for carbon capture Open
The question we pose in this study is to what extent the ranking of metal organic frameworks (MOFs) for adsorption-based carbon capture, and the selection of top performers identified in Pressure Swing Adsorption (PSA) process modelling, d…
View article: A process-level perspective of the impact of molecular force fields on the computational screening of MOFs for carbon capture
A process-level perspective of the impact of molecular force fields on the computational screening of MOFs for carbon capture Open
The question we pose in this study is to what extent the ranking of metal organic frameworks (MOFs) for adsorption-based carbon capture, and the selection of top performers identified in PSA process modelling, depends on the choice of the …
View article: CRAFTED: An exploratory database of simulated adsorption isotherms of metal-organic frameworks
CRAFTED: An exploratory database of simulated adsorption isotherms of metal-organic frameworks Open
Overview The files in this repository compose the Charge-dependent, Reproducible, Accessible, Forcefield-dependent, and Temperature-dependent Exploratory Database (CRAFTED) of adsorption isotherms. This dataset contains the simulation of C…
View article: CRAFTED - An exploratory database of simulated adsorption isotherms of metal-organic frameworks
CRAFTED - An exploratory database of simulated adsorption isotherms of metal-organic frameworks Open
Overview The files in this repository compose the Charge-dependent, Reproducible, Accessible, Forcefield-dependent, and Temperature-dependent Exploratory Database (CRAFTED) of adsorption isotherms. This dataset contains the simulation of C…
View article: A process-level perspective of the impact of molecular force fields on the computational screening of MOFs for carbon capture
A process-level perspective of the impact of molecular force fields on the computational screening of MOFs for carbon capture Open
The question we pose in this study is to what extent the ranking of metal organic frameworks (MOFs) for pressure swing adsorption-based carbon capture depends on the choice of the commonly available forcefields.
View article: CRAFTED -- An exploratory database of simulated adsorption isotherms of metal-organic frameworks
CRAFTED -- An exploratory database of simulated adsorption isotherms of metal-organic frameworks Open
Grand Canonical Monte Carlo is an important method for performing molecular-level simulations and assisting the study and development of nanoporous materials for gas capture application. These simulations are based on the use of force fiel…
View article: CRAFTED - An exploratory database of simulated adsorption isotherms of metal-organic frameworks
CRAFTED - An exploratory database of simulated adsorption isotherms of metal-organic frameworks Open
Overview The files in this repository compose the Charge-dependent, Reproducible, Accessible, Forcefield-dependent, and Temperature-dependent Exploratory Database (CRAFTED) of adsorption isotherms. This dataset contains the simulation of C…
View article: Electrospun Nanofibers for Drug Delivery and Biosensing
Electrospun Nanofibers for Drug Delivery and Biosensing Open
Early diagnosis and efficient treatment are of paramount importance to fighting cancers. Monitoring the foreign body response of a patient to treatment therapies also plays an important role in improving the care that cancer patients recei…