Centro de Nanociencia y Tecnologías Sostenibles (CNATS)
Centro de investigación
David
Dubbeldam
Publicaciones en las que colabora con David Dubbeldam (14)
2024
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Effect of water loading on the stability of pristine and defective UiO-66
Journal of Materials Chemistry A, Vol. 12, Núm. 37, pp. 25233-25243
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Prediction of Thermochemical Properties of Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization
The journal of physical chemistry. B, Vol. 128, Núm. 39, pp. 9619-9629
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RASPA3: A Monte Carlo code for computing adsorption and diffusion in nanoporous materials and thermodynamics properties of fluids
Journal of Chemical Physics, Vol. 161, Núm. 11
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The impact of metal centers in the M-MOF-74 series on carbon dioxide and hydrogen separation
Separation and Purification Technology, Vol. 339
2023
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Evaluation of ZIF-8 flexible force fields for structural and mechanical properties
Microporous and Mesoporous Materials, Vol. 348
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RUPTURA: simulation code for breakthrough, ideal adsorption solution theory computations, and fitting of isotherm models
Molecular Simulation, Vol. 49, Núm. 9, pp. 893-953
2021
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Modifying the hydrophobic nature of MAF-6
Separation and Purification Technology, Vol. 277
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New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves
Journal of Chemical Information and Modeling, Vol. 61, Núm. 8, pp. 3752-3757
2019
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Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials
Advanced Theory and Simulations, Vol. 2, Núm. 11
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Improving Ammonia Production Using Zeolites
Journal of Physical Chemistry C, Vol. 123, Núm. 30, pp. 18475-18481
2018
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Diffusion Patterns in Zeolite MFI: The Cation Effect
Journal of Physical Chemistry C, Vol. 122, Núm. 51, pp. 29274-29284
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iRASPA: GPU-accelerated visualization software for materials scientists
Molecular Simulation, Vol. 44, Núm. 8, pp. 653-676
2016
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Aqueous Solutions of Ionic Liquids: Microscopic Assembly
ChemPhysChem, Vol. 17, Núm. 3, pp. 380-386
2015
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Enantioselective adsorption in zeolites and metal-organic frameworks
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY