Works by Dubbeldam, David

Results: 37

Enantioselective Adsorption in Achiral Zeolites.

Published in:

Angewandte Chemie, 2010, v. 122, n. 17, p. 3074, doi. 10.1002/ange.200906083

By:

van Erp, Titus S.;
Caremans, Tom P.;
Dubbeldam, David;
Martin-Calvo, Ana;
Calero, Sofia;
Martens, Johan A.

Publication type:

Article

A Simulation Study of Alkanes in Linde Type A Zeolites.

Published in:

Adsorption Science & Technology, 2007, v. 25, n. 6, p. 417

By:

García-Sánchez, Almudena;
García-Pérez, Elena;
Dubbeldam, David;
Krishna, Rajamani;
Calero, Sofía

Publication type:

Article

The Influence of UiO‐66 Metal–Organic Framework Structural Defects on Adsorption and Separation of Hexane Isomers.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 29, p. 1, doi. 10.1002/chem.202200030

By:

Sławek, Andrzej;
Jajko, Gabriela;
Ogorzały, Karolina;
Dubbeldam, David;
Vlugt, Thijs J. H.;
Makowski, Wacław

Publication type:

Article

Using Aliphatic Alcohols to Tune Benzene Adsorption in MAF‐6.

Published in:

Advanced Theory & Simulations, 2020, v. 3, n. 1, p. N.PAG, doi. 10.1002/adts.201900224

By:

Martin‐Calvo, Ana;
Gutierrez‐Sevillano*, Juan Jose;
Dubbeldam, David;
Calero*, Sofia

Publication type:

Article

Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials.

Published in:

Advanced Theory & Simulations, 2019, v. 2, n. 11, p. N.PAG, doi. 10.1002/adts.201900135

By:

Dubbeldam, David;
Walton, Krista S.;
Vlugt, Thijs J. H.;
Calero, Sofia

Publication type:

Article

Using Aliphatic Alcohols to Tune Benzene Adsorption in MAF‐6.

Published in:

Advanced Theory & Simulations, 2019, v. 2, n. 11, p. N.PAG, doi. 10.1002/adts.201900112

By:

Martin‐Calvo, Ana;
Gutierrez‐Sevillano, Juan Jose;
Dubbeldam, David;
Calero, Sofia

Publication type:

Article

On flexible force fields for metal–organic frameworks: Recent developments and future prospects.

Published in:

WIREs: Computational Molecular Science, 2018, v. 8, n. 4, p. 1, doi. 10.1002/wcms.1363

By:

Heinen, Jurn;
Dubbeldam, David

Publication type:

Article

Aqueous Solutions of Ionic Liquids: Microscopic Assembly.

Published in:

ChemPhysChem, 2016, v. 17, n. 3, p. 380, doi. 10.1002/cphc.201501022

By:

Vicent‐Luna, Jose Manuel;
Dubbeldam, David;
Gómez‐Álvarez, Paula;
Calero, Sofia

Publication type:

Article

Inside Cover: Aqueous Solutions of Ionic Liquids: Microscopic Assembly (ChemPhysChem 3/2016).

Published in:

ChemPhysChem, 2016, v. 17, n. 3, p. 329, doi. 10.1002/cphc.201600059

By:

Vicent‐Luna, Jose Manuel;
Dubbeldam, David;
Gómez‐Álvarez, Paula;
Calero, Sofia

Publication type:

Article

Separation of Amyl Alcohol Isomers in ZIF-77.

Published in:

ChemPhysChem, 2015, v. 16, n. 13, p. 2735, doi. 10.1002/cphc.201500319

By:

Bueno‐Perez, Rocio;
Gutiérrez‐Sevillano, Juan J.;
Dubbeldam, David;
Merkling, Patrick J.;
Calero, Sofia

Publication type:

Article

Exploiting Large-Pore Metal-Organic Frameworks for Separations through Entropic Molecular Mechanisms.

Published in:

ChemPhysChem, 2015, v. 16, n. 10, p. 2046, doi. 10.1002/cphc.201500195

By:

Torres‐Knoop, Ariana;
Dubbeldam, David

Publication type:

Article

Entropic Separations of Mixtures of Aromatics by Selective Face-to-Face Molecular Stacking in One-Dimensional Channels of Metal-Organic Frameworks and Zeolites.

Published in:

ChemPhysChem, 2015, v. 16, n. 3, p. 532, doi. 10.1002/cphc.201402819

By:

Torres‐Knoop, Ariana;
Balestra, Salvador R. G.;
Krishna, Rajamani;
Calero, Sofía;
Dubbeldam, David

Publication type:

Article

Understanding the Window Effect in Zeolite Catalysis ( We would like to thank the Netherlands Research Council for Chemical Sciences (CW), the European Commission for a Marie Curie Fellowship to S.C., ChevronTexaco for financial support, and C. Wilson, C. H. Roemkens, A. Kuperman, S. I. Zones, and R. Krishna for their comments on our manuscript. )

Published in:

Angewandte Chemie, 2003, v. 115, n. 31, p. 3752, doi. 10.1002/ange.200351110

By:

David Dubbeldam;
Sofía Calero;
Theo L. M. Maesen;
Berend Smit

Publication type:

Article

RUPTURA: simulation code for breakthrough, ideal adsorption solution theory computations, and fitting of isotherm models.

Published in:

Molecular Simulation, 2023, v. 49, n. 9, p. 893, doi. 10.1080/08927022.2023.2202757

By:

Sharma, Shrinjay;
Balestra, Salvador R. G.;
Baur, Richard;
Agarwal, Umang;
Zuidema, Erik;
Rigutto, Marcello S.;
Calero, Sofia;
Vlugt, Thijs J. H.;
Dubbeldam, David

Publication type:

Article

iRASPA: GPU-accelerated visualization software for materials scientists.

Published in:

Molecular Simulation, 2018, v. 44, n. 8, p. 653, doi. 10.1080/08927022.2018.1426855

By:

Dubbeldam, David;
Calero, Sofía;
Vlugt, Thijs J.H.

Publication type:

Article

Chemical potentials of water, methanol, carbon dioxide and hydrogen sulphide at low temperatures using continuous fractional component Gibbs ensemble Monte Carlo.

Published in:

Molecular Simulation, 2018, v. 44, n. 5, p. 405, doi. 10.1080/08927022.2017.1391385

By:

Rahbari, Ahmadreza;
Poursaeidesfahani, Ali;
Torres-Knoop, Ariana;
Dubbeldam, David;
Vlugt, Thijs J. H.

Publication type:

Article

Computation of thermodynamic properties in the continuous fractional component Monte Carlo Gibbs ensemble.

Published in:

Molecular Simulation, 2017, v. 43, n. 3, p. 189, doi. 10.1080/08927022.2016.1244607

By:

Poursaeidesfahani, Ali;
Rahbari, Ahmadreza;
Torres-Knoop, Ariana;
Dubbeldam, David;
Vlugt, Thijs J. H.

Publication type:

Article

Computer-Assisted Screening of Ordered Crystalline Nanoporous Adsorbents for Separation of Alkane Isomers.

Published in:

Angewandte Chemie International Edition, 2012, v. 51, n. 47, p. 11867, doi. 10.1002/anie.201205040

By:

Dubbeldam, David;
Krishna, Rajamani;
Calero, Sofía;
Yazaydın, Ahmet Özgür

Publication type:

Article

Enantioselective Adsorption in Achiral Zeolites.

Published in:

Angewandte Chemie International Edition, 2010, v. 49, n. 17, p. 3010, doi. 10.1002/anie.200906083

By:

van Erp, Titus S.;
Caremans, Tom P.;
Dubbeldam, David;
Martin-Calvo, Ana;
Calero, Sofia;
Martens, Johan A.

Publication type:

Article

Exceptional Negative Thermal Expansion in Isoreticular Metal-Organic Frameworks.

Published in:

Angewandte Chemie International Edition, 2007, v. 46, n. 24, p. 4496, doi. 10.1002/anie.200700218

By:

Dubbeldam, David;
Walton, Krista S.;
Ellis, Donald E.;
Snurr, Randall Q.

Publication type:

Article

Advanced Monte Carlo simulations of the adsorption of chiral alcohols in a homochiral metal-organic framework.

Published in:

AIChE Journal, 2014, v. 60, n. 6, p. 2324, doi. 10.1002/aic.14415

By:

Qiao, Zhiwei;
Torres‐Knoop, Ariana;
Dubbeldam, David;
Fairen‐Jimenez, David;
Zhou, Jian;
Snurr, Randall Q.

Publication type:

Article

Negative Thermal Expansion Design Strategies in a Diverse Series of Metal–Organic Frameworks.

Published in:

Advanced Functional Materials, 2019, v. 29, n. 48, p. N.PAG, doi. 10.1002/adfm.201904669

By:

Burtch, Nicholas C.;
Baxter, Samuel J.;
Heinen, Jurn;
Bird, Ashley;
Schneemann, Andreas;
Dubbeldam, David;
Wilkinson, Angus P.

Publication type:

Article

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials.

Published in:

Molecular Simulation, 2016, v. 42, n. 2, p. 81, doi. 10.1080/08927022.2015.1010082

By:

Dubbeldam, David;
Calero, Sofía;
Ellis, Donald E.;
Snurr, Randall Q.

Publication type:

Article

Investigating water and framework dynamics in pillared MOFs.

Published in:

Molecular Simulation, 2015, v. 41, n. 16/17, p. 1379, doi. 10.1080/08927022.2015.1030861

By:

Burtch, Nicholas C.;
Dubbeldam, David;
Walton, Krista S.

Publication type:

Article

Exploring new methods and materials for enantioselective separations and catalysis.

Published in:

Molecular Simulation, 2014, v. 40, n. 7-9, p. 585, doi. 10.1080/08927022.2013.829225

By:

Dubbeldam, David;
Calero, Sofia;
Vlugt, Thijs J.H.

Publication type:

Article

On the inner workings of Monte Carlo codes.

Published in:

Molecular Simulation, 2013, v. 39, n. 14/15, p. 1253, doi. 10.1080/08927022.2013.819102

By:

Dubbeldam, David;
Torres-Knoop, Ariana;
Walton, Krista S.

Publication type:

Article

A new perspective on the order-n algorithm for computing correlation functions.

Published in:

Molecular Simulation, 2009, v. 35, n. 12/13, p. 1084, doi. 10.1080/08927020902818039

By:

Dubbeldam, David;
Ford, Denise C.;
Ellis, Donald E.;
Snurr, Randall Q.

Publication type:

Article

Modelling of adsorbate-size dependent explicit isotherms using a segregated approach to account for surface heterogeneities.

Published in:

Molecular Physics, 2023, v. 121, n. 19/20, p. 1, doi. 10.1080/00268976.2023.2183721

By:

Sharma, Shrinjay;
Rigutto, Marcello S.;
Baur, Richard;
Agarwal, Umang;
Zuidema, Erik;
Balestra, Salvador R. G.;
Calero, Sofia;
Dubbeldam, David;
Vlugt, Thijs J. H.

Publication type:

Article

Synthesis of Chiral MOF‐74 Frameworks by Post‐Synthetic Modification by Using an Amino Acid.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 61, p. 13957, doi. 10.1002/chem.202002293

By:

Gheorghe, Andreea;
Strudwick, Benjamin;
Dawson, Daniel M.;
Ashbrook, Sharon E.;
Woutersen, Sander;
Dubbeldam, David;
Tanase, Stefania

Publication type:

Article

Predicting Multicomponent Adsorption Isotherms in Open-Metal Site Materials Using Force Field Calculations Based on Energy Decomposed Density Functional Theory.

Published in:

Chemistry - A European Journal, 2016, v. 22, n. 50, p. 18045, doi. 10.1002/chem.201603895

By:

Heinen, Jurn;
Burtch, Nicholas C.;
Walton, Krista S.;
Fonseca Guerra, Célia;
Dubbeldam, David

Publication type:

Article

Mechanical Properties in Metal–Organic Frameworks: Emerging Opportunities and Challenges for Device Functionality and Technological Applications.

Published in:

Advanced Materials, 2018, v. 30, n. 37, p. 1, doi. 10.1002/adma.201704124

By:

Burtch, Nicholas C.;
Heinen, Jurn;
Bennett, Thomas D.;
Dubbeldam, David;
Allendorf, Mark D.

Publication type:

Article

A Computational Method To Characterize Framework Aluminum in AluminosilicatesThis work was supported by the Spanish “Ministerio de Educación y Ciencia” (Ramón y Cajal Program and projects CTQ2004-00582/BQU, CTQ2004-07730-C02-01/BQU, VEM2003 20574 C03 01), by the EC through the Marie Curie EXT project MEXT-CT-2005-023311, by the Dutch STW/CW program Separation Technology (700.56.655-DPC.6243) and by the National Science Foundation (CTS-0507013). The authors wish to thank R. Krishna, J. M. van?4;Baten, and R.?4;Q. Snurr for useful discussions.

Published in:

Angewandte Chemie International Edition, 2007, v. 46, n. 1/2, p. 276

By:

Elena García-Pérez;
David Dubbeldam;
Bei Liu;
Berend Smit;
Sofía Calero

Publication type:

Article

Understanding the Window Effect in Zeolite Catalysis ( We would like to thank the Netherlands Research Council for Chemical Sciences (CW), the European Commission for a Marie Curie Fellowship to S.C., ChevronTexaco for financial support, and C. Wilson, C. H. Roemkens, A. Kuperman, S. I. Zones, and R. Krishna for their comments on our manuscript. )

Published in:

Angewandte Chemie International Edition, 2003, v. 42, n. 31, p. 3624, doi. 10.1002/anie.200351110

By:

David Dubbeldam;
Sofía Calero;
Theo L. M. Maesen;
Berend Smit

Publication type:

Article

Computing Entropy for Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization.

Published in:

Entropy, 2024, v. 26, n. 12, p. 1120, doi. 10.3390/e26121120

By:

Sharma, Shrinjay;
Baur, Richard;
Rigutto, Marcello;
Zuidema, Erik;
Agarwal, Umang;
Calero, Sofia;
Dubbeldam, David;
Vlugt, Thijs J. H.

Publication type:

Article

Separating Xylene Isomers by Commensurate Stacking of p-Xylene within Channels of MAF-X8.

Published in:

Angewandte Chemie, 2014, v. 126, n. 30, p. 7908, doi. 10.1002/ange.201402894

By:

Torres-Knoop, Ariana;
Krishna, Rajamani;
Dubbeldam, David

Publication type:

Article

Computer-Assisted Screening of Ordered Crystalline Nanoporous Adsorbents for Separation of Alkane Isomers.

Published in:

Angewandte Chemie, 2012, v. 124, n. 47, p. 12037, doi. 10.1002/ange.201205040

By:

Dubbeldam, David;
Krishna, Rajamani;
Calero, Sofía;
Yazaydın, Ahmet Özgür

Publication type:

Article

Separating Xylene Isomers by Commensurate Stacking of p-Xylene within Channels of MAF-X8.

Published in:

Angewandte Chemie International Edition, 2014, v. 53, n. 30, p. 7774, doi. 10.1002/anie.201402894

By:

Torres-Knoop, Ariana;
Krishna, Rajamani;
Dubbeldam, David

Publication type:

Article