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Theoretical and Computational Chemistry

Working Paper

Adsorption Isotherm Predictions for Multiple Molecules in MOFs Using the Same Deep Learning Model

Ryther Anderson, Achay Biong, Diego Gómez-Gualdrón

Version 1 posted 27 September 2019

836

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Chemical Engineering and Industrial Chemistry

Working Paper

Modeling Hydrocarbons Adsorption in Amorphous Nanoporous Carbonaceous Materials

Nicholas Corrente, Elizabeth Hinks, Aastha Kasera, Raleigh Gough, Peter Ravikovitch, Alexander Neimark

Version 1 posted 26 May 2022

325

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Materials Chemistry

Working Paper

A Data-Science Approach to Predict the Heat Capacity of Nanoporous Materials

Seyed Mohamad Moosavi, Balázs Álmos Novotny, Daniele Ongari, Elias Moubarak, Mehrdad Asgari, Özge Kadioglu, Charithea Charalambous, Andres Guerrero, Amir H. Farmahini, Lev Sarkisov, Susana Garcia, Frank Noé, Berend Smit

Version 1 posted 19 April 2022

1,367

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Theoretical and Computational Chemistry

Working Paper

The Role of Molecular Modeling & Simulation in the Discovery and Deployment of Metal-Organic Frameworks for Gas Storage and Separation

Arni Sturluson, Melanie T. Huynh, Alec Kaija, Caleb Laird, Sunghyun Yoon, Feier Hou, Zhenxing Feng, Christopher E. Wilmer, Yamil J. Colon, Yongchul Chung, Daniel Siderius, Cory Simon

Version 2 posted 15 July 2019

2,720

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Materials Science

Working Paper

Multi- and In-Stabilities in Gas Partitioning Between Nanoporous Materials and Rubber Balloons

Cory Simon, carlo carraro

Version 1 posted 27 September 2018

527

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Materials Science

Working Paper

Multi-fidelity Bayesian Optimization of Covalent Organic Frameworks for Xenon/Krypton Separations

Nickolas Gantzler, Aryan Deshwal, Janardhan Rao Doppa, Cory Simon

Version 2 posted 26 June 2023

586

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Theoretical and Computational Chemistry

Working Paper

Eigencages: Learning a Latent Space of Porous Cage Molecules

Arni Sturluson, Melanie T. Huynh, Arthur H. P. York, Cory Simon

Version 3 posted 14 November 2018

1,258

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Materials Science

Working Paper

Recommendation System to Predict Missing Adsorption Properties of Nanoporous Materials

Arni Sturluson, Ali Raza, Grant D. McConachie, Daniel Siderius, Xiaoli Fern, Cory Simon

Version 4 posted 26 October 2021

1,537

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Theoretical and Computational Chemistry

Working Paper

On the effects of the degrees of freedom on calculating diffusion properties in nanoporous materials

Henglu Xu, Raffaela Cabriolu, Berend Smit

Version 1 posted 31 January 2022

465

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Materials Chemistry

Working Paper

MOSAEC-DB: A comprehensive database of experimental metal-organic frameworks with verified chemical accuracy suitable for molecular simulations

Marco Gibaldi, Anna Kapeliukha, Andrew White, Jun Luo, R. Alex Mayo, Jake Burner, Tom Woo

Version 1 posted 05 November 2024

128

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Refine Search

13 results in nanoporous materials in Keywords: nanoporous materials

Adsorption Isotherm Predictions for Multiple Molecules in MOFs Using the Same Deep Learning Model

Modeling Hydrocarbons Adsorption in Amorphous Nanoporous Carbonaceous Materials

A Data-Science Approach to Predict the Heat Capacity of Nanoporous Materials

The Role of Molecular Modeling & Simulation in the Discovery and Deployment of Metal-Organic Frameworks for Gas Storage and Separation

Multi- and In-Stabilities in Gas Partitioning Between Nanoporous Materials and Rubber Balloons

Multi-fidelity Bayesian Optimization of Covalent Organic Frameworks for Xenon/Krypton Separations

Eigencages: Learning a Latent Space of Porous Cage Molecules

Recommendation System to Predict Missing Adsorption Properties of Nanoporous Materials

On the effects of the degrees of freedom on calculating diffusion properties in nanoporous materials

MOSAEC-DB: A comprehensive database of experimental metal-organic frameworks with verified chemical accuracy suitable for molecular simulations

13 results in Keywords: nanoporous materials