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Theoretical and Computational Chemistry

Working Paper

Plasma radicals as kinetics-controlling species during plasma-assisted catalytic NH3 formation: support from microkinetic modeling

Tsung-Wei Liu, Fnu Gorky, Maria Carreon, Diego Gomez-Gualdron

Version 1 posted 21 June 2023

312

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Chemical Engineering and Industrial Chemistry

Working Paper

Active learning of alchemical adsorption simulations; towards a universal adsorption model.

Etinosa Osaro, Fernando Fajardo-Rojas, Gregory Cooper, Diego Gómez-Gualdrón, Yamil Colón

Version 1 posted 08 March 2024

310

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1

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Materials Science

Working Paper

Diversity-driven, efficient exploration of a MOF design space to optimize MOF properties: application to NH3 adsorption

Tsung-Wei Liu, Quan Nguyen, Adji Bousso Dieng, Diego Gomez-Gualdron

Version 1 posted 17 April 2024

602

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Materials Science

Working Paper

Large-Scale Free Energy Calculations on a Computational MOF Database: Toward Synthetic Likelihood Predictions

Ryther Anderson, Diego Gómez-Gualdrón

Version 1 posted 21 February 2020

788

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Energetics of pathways enabled by experimentally detected radicals during catalytic, plasma-assisted NH3 synthesis

Tsung-Wei Liu, Fnu Gorky, Maria Carreon, Diego A Gualdron

Version 1 posted 27 July 2021

411

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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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Theoretical and Computational Chemistry

Working Paper

Deep Learning Combined with IAST to Screen Thermodynamically Feasible MOFs for Adsorption-Based Separation of Multiple Binary Mixtures

Ryther Anderson, Diego Gómez-Gualdrón

Version 1 posted 26 February 2021

533

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Inorganic Chemistry

Working Paper

Orthogonal Synthesis of Highly Porous Zr-MOFs Assembled from Simple Building Blocks for Oxygen Storage

Jiafei Lyu, Xuan Zhang, Zhijie Chen, Ryther Anderson, Xingjie Wang, Megan C. Wasson, Peng Bai, Xianghai Guo, Timur Islamoglu, Diego Gómez-Gualdrón, Omar K. Farha

Version 1 posted 13 August 2019

1,011

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8 results in Diego A Gualdron in Authors: Diego A Gualdron

Plasma radicals as kinetics-controlling species during plasma-assisted catalytic NH3 formation: support from microkinetic modeling

Active learning of alchemical adsorption simulations; towards a universal adsorption model.

Diversity-driven, efficient exploration of a MOF design space to optimize MOF properties: application to NH3 adsorption

Large-Scale Free Energy Calculations on a Computational MOF Database: Toward Synthetic Likelihood Predictions

Energetics of pathways enabled by experimentally detected radicals during catalytic, plasma-assisted NH3 synthesis

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

Deep Learning Combined with IAST to Screen Thermodynamically Feasible MOFs for Adsorption-Based Separation of Multiple Binary Mixtures

Orthogonal Synthesis of Highly Porous Zr-MOFs Assembled from Simple Building Blocks for Oxygen Storage

8 results in Authors: Diego A Gualdron