List of works - David Dubbeldam

A Coarse-Graining Approach for the Proton Complex in Protonated Aluminosilicates

scientific article published on 01 March 2006

A Comparison of Advanced Monte Carlo Methods for Open Systems: CFCMC vs CBMC

scientific article published on 14 February 2014

A Computational Method To Characterize Framework Aluminum in Aluminosilicates

scientific article published on 01 January 2007

A Simulation Study of Alkanes in Linde Type A Zeolites

A computational study of CO2, N2, and CH4 adsorption in zeolites

A new perspective on the order-nalgorithm for computing correlation functions

Absorption Refrigeration Cycles with Ammonia-Ionic Liquid Working Pairs Studied by Molecular Simulation

scientific article

Adsorption and Diffusion of Water, Methanol, and Ethanol in All-Silica DD3R: Experiments and Simulation

Adsorption and Diffusion of Water, Methanol, and Ethanol in All-Silica DD3R: Experiments and Simulations

Adsorption equilibrium of nitrogen dioxide in porous materials

scientific article published on 24 January 2018

Adsorption of Aromatics in MFI-Type Zeolites: Experiments and Framework Flexibility in Monte Carlo Simulations

scientific article published on 9 September 2020

Adsorption of hydrogen sulphide on Metal-Organic Frameworks

scholarly article in RSC Advances, vol. 3 no. 34, 2013

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

Analysis of the ITQ-12 Zeolite Performance in Propane−Propylene Separations Using a Combination of Experiments and Molecular Simulations

Aqueous Solutions of Ionic Liquids: Microscopic Assembly

scientific article published on 7 December 2015

Behavior of the Enthalpy of Adsorption in Nanoporous Materials Close to Saturation Conditions

scientific article published on 18 May 2017

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

Competitive Adsorption of Xylenes at Chemical Equilibrium in Zeolites

scientific article published on 25 February 2021

Computation of partial molar properties using continuous fractional component Monte Carlo

Computation of the Heat and Entropy of Adsorption in Proximity of Inflection Points

article published in 2016

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

Computer Simulation of Incommensurate Diffusion in Zeolites: Understanding Window Effects

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

scientific article published on 19 October 2012

Computing bubble-points of CO 2 /CH 4 gas mixtures in ionic liquids from Monte Carlo simulations

Computing the Heat of Adsorption using Molecular Simulations: The Effect of Strong Coulombic Interactions

scientific article

Controlling Thermal Expansion: A Metal-Organic Frameworks Route ⬇️

scientific article published on 25 October 2016

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

scientific article published on 23 September 2019

Diffusion Patterns in Zeolite MFI: The Cation Effect

Direct Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble

scientific article published on 29 February 2016

Distance and angular holonomic constraints in molecular simulations

scientific article published on July 2010

Dynamic structure factor in single- and two-species thermal GBL lattice gas

Dynamically Corrected Transition State Theory Calculations of Self-Diffusion in Anisotropic Nanoporous Materials

scientific article published on 01 February 2006

Effect of Water Content on Thermodynamic Properties of Compressed Hydrogen

scientific article published on 13 May 2021

Effect of truncating electrostatic interactions on predicting thermodynamic properties of water–methanol systems

Effective Model for Olefin/Paraffin Separation using (Co, Fe, Mn, Ni)-MOF-74

Effective Monte Carlo Scheme for Multicomponent Gas Adsorption and Enantioselectivity in Nanoporous Materials

Effects of Framework Flexibility on the Adsorption and Diffusion of Aromatics in MFI-Type Zeolites

scientific article published on 22 October 2020

Efficient Application of Continuous Fractional Component Monte Carlo in the Reaction Ensemble

scientific article published on 24 July 2017

Efficient Separation of Ethanol-Methanol and Ethanol-Water Mixtures Using ZIF-8 Supported on a Hierarchical Porous Mixed-Oxide Substrate.

scientific article published on 3 June 2019

Electro-osmotic Drag and Thermodynamic Properties of Water in Hydrated Nafion Membranes from Molecular Dynamics

scientific article published on 12 May 2022

Elucidating alkane adsorption in sodium-exchanged zeolites from molecular simulations to empirical equations

Elucidating steric effects on enantioselective epoxidation catalyzed by (salen)Mn in metal-organic frameworks

Elucidating the Variable-Temperature Mechanical Properties of a Negative Thermal Expansion Metal–Organic Framework

scientific article published on 12 June 2018

Enantioselective Adsorption Characteristics of Aluminum-Substituted MFI Zeolites

scholarly article by Tom P. Caremans et al published 24 August 2010 in Chemistry of Materials

Enantioselective Adsorption in Achiral Zeolites

scientific article published on 01 April 2010

Enantioselective adsorption of ibuprofen and lysine in metal–organic frameworks

article

Entropic Separation of Styrene/Ethylbenzene Mixtures by Exploitation of Subtle Differences in Molecular Configurations in Ordered Crystalline Nanoporous Adsorbents

scientific article published on 20 March 2015

Entropic separations of mixtures of aromatics by selective face-to-face molecular stacking in one-dimensional channels of metal-organic frameworks and zeolites

scientific article

Evaluation of various water models for simulation of adsorption in hydrophobic zeolites

Exceptional negative thermal expansion in isoreticular metal-organic frameworks

scientific article published in January 2007

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

scientific article published on 20 May 2015

Exploring new methods and materials for enantioselective separations and catalysis

article published in 2014

External Surface Adsorption on Silicalite-1 Zeolite Studied by Molecular Simulation

Feasibility of zeolitic imidazolate framework membranes for clean energy applications

Flexible Force Field Parameterization through Fitting on the Ab Initio-Derived Elastic Tensor

scientific article

Force field parametrization through fitting on inflection points in isotherms.

scientific article published on 20 August 2004

Heats of adsorption for seven gases in three metal-organic frameworks: systematic comparison of experiment and simulation

scientific article

Improving Ammonia Production Using Zeolites

scientific article published on 11 July 2019

Improving the accuracy of computing chemical potentials in CFCMC simulations

scientific article published on 19 June 2019

In situ visualization of loading-dependent water effects in a stable metal-organic framework

scientific article published on 02 December 2019

Incommensurate Diffusion in Confined Systems

scientific article published in Physical Review Letters

Investigating polarization effects of CO2 adsorption in MgMOF-74

Investigating water and framework dynamics in pillared MOFs

article published in 2015

Kinetics of zeolite-catalyzed heptane hydroisomerization and hydrocracking with CBMC-modeled adsorption terms: Zeolite Beta as a large pore base case

scientific article published in November 2022

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

scientific article

Method for Analyzing Structural Changes of Flexible Metal−Organic Frameworks Induced by Adsorbates

article

Modeling Adsorption and Self-Diffusion of Methane in LTA Zeolites: The Influence of Framework Flexibility

Modifying the hydrophobic nature of MAF-6

scientific article published in December 2021

Molecular Mechanisms for Adsorption in Cu-BTC Metal Organic Framework

Molecular Understanding of Diffusion in Confinement

scientific article published on 14 October 2005

Molecular path control in zeolite membranes.

scientific article

Molecular simulation investigation into the performance of Cu–BTC metal–organic frameworks for carbon dioxide–methane separations

scientific article published on 13 October 2011

Molecular simulation of adsorption sites of light gases in the metal-organic framework IRMOF-1

Molecular simulation of loading dependent slow diffusion in confined systems.

scientific article published on 6 December 2004

Molecular simulation of loading-dependent diffusion in nanoporous materials using extended dynamically corrected transition state theory.

scientific article published in June 2005

Molecular-level insight into unusual low pressure CO2 affinity in pillared metal-organic frameworks.

scientific article published in May 2013

Multiple Free Energy Calculations from Single State Point Continuous Fractional Component Monte Carlo Simulation Using Umbrella Sampling

scientific article published on 12 February 2020

Multiple linear regression and thermodynamic fluctuations are equivalent for computing thermodynamic derivatives from molecular simulation

scientific article published in November 2020

New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves

scientific article published in 2021

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

scientific article published on 25 March 2018

On the Inflection in the Concentration Dependence of the Maxwell−Stefan Diffusivity of CF4in MFI Zeolite

On the application of chiral amplification via adsorption

On the inner workings of Monte Carlo codes

Optimization of Particle Transfers in the Gibbs Ensemble for Systems with Strong and Directional Interactions Using CBMC, CFCMC, and CB/CFCMC

Performance of Chiral Zeolites for Enantiomeric Separation Revealed by Molecular Simulation

Polarizable Force Field for CO in M-MOF-74 Derived from Quantum Mechanics

scholarly article by Tim M Becker et al published 25 October 2018 in Journal of Physical Chemistry C

Polarizable Force Fields for CO2 and CH4 Adsorption in M-MOF-74.

scientific article

Potential of polarizable force fields for predicting the separation performance of small hydrocarbons in M-MOF-74

scientific article published on 01 November 2018

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

scientific article published on 2 November 2016

Product shape selectivity of MFI-type, MEL-type, and BEA-type zeolites in the catalytic hydroconversion of heptane

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

Recent advances in the continuous fractional component Monte Carlo methodology

scientific article published on 16 October 2020

Recent developments in the molecular modeling of diffusion in nanoporous materials

Reconciling the Relevant Site Model and dynamically corrected Transition State Theory

Regular Binary Thermal Lattice-Gases

Reply to the Comment on “Computer Simulation of Incommensurate Diffusion in Zeolites: Understanding Window Effects”

Role of additives and solvents in the synthesis of chiral isoreticular MOF-74 topologies

scientific article published in 2021

Selective CO2 adsorption in water-stable alkaline-earth based metal–organic frameworks

Self-Diffusion Studies in CuBTC by PFG NMR and MD Simulations

Self-Diffusion of Chain Molecules in the Metal–Organic Framework IRMOF-1: Simulation and Experiment

scientific article published on 19 March 2012

Separating xylene isomers by commensurate stacking of p-xylene within channels of MAF-X8.

scientific article published on 10 June 2014

Separation and molecular-level segregation of complex alkane mixtures in metal-organic frameworks

scientific article published on 24 July 2008

Separation of Amyl Alcohol Isomers in ZIF-77.

scientific article published on 16 July 2015

Simulating the Effect of Nonframework Cations on the Adsorption of Alkanes in MFI-type Zeolites

Simulating the reactions of CO2 in aqueous monoethanolamine solution by reaction ensemble Monte Carlo using the continuous fractional component method.

scientific article published on June 2015

Simulation Study of Structural Changes in Zeolite RHO

Simulation Study on the Adsorption Properties of Linear Alkanes on Closed Nanotube Bundles

article published in 2012

Solubilities of CO2, CH4, C2H6, and SO2 in ionic liquids and Selexol from Monte Carlo simulations

Solubility of Natural Gas Species in Ionic Liquids and Commercial Solvents: Experiments and Monte Carlo Simulations

Solubility of sulfur compounds in commercial physical solvents and an ionic liquid from Monte Carlo simulations

Strategies for Characterization of Large-Pore Metal-Organic Frameworks by Combined Experimental and Computational Methods

article published in 2009

Strategies to Simultaneously Enhance the Hydrostability and the Alcohol–Water Separation Behavior of Cu-BTC

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

scientific article published on 8 April 2022

Transferable Force Field for Carbon Dioxide Adsorption in Zeolites

Understanding Aluminum Location and Non-framework Ions Effects on Alkane Adsorption in Aluminosilicates: A Molecular Simulation Study

scholarly article by Bei Liu et al published July 2007 in Journal of Physical Chemistry C

Understanding DABCO Nanorotor Dynamics in Isostructural Metal-Organic Frameworks

scientific article

Understanding Diffusion in Nanoporous Materials

scientific article published on 30 January 2006

Understanding Nanopore Window Distortions in the Reversible Molecular Valve Zeolite RHO ⬇️

Understanding and solving disorder in the substitution pattern of amino functionalized MIL-47(V)

scientific article published on 01 March 2016

Understanding inflections and steps in carbon dioxide adsorption isotherms in metal-organic frameworks

scientific article published on 22 December 2007

Understanding the role of sodium during adsorption: a force field for alkanes in sodium-exchanged faujasites.

scientific article published in September 2004

Understanding the window effect in zeolite catalysis

scientific article published in August 2003

United Atom Force Field for Alkanes in Nanoporous Materials

Unraveling the Argon Adsorption Processes in MFI-Type Zeolite

Water-Ethanol and Methanol-Ethanol Separations Using in Situ Confined Polymer Chains in a Metal-Organic Framework

scientific article published on 23 October 2019

List of works by David Dubbeldam

A Coarse-Graining Approach for the Proton Complex in Protonated Aluminosilicates

A Comparison of Advanced Monte Carlo Methods for Open Systems: CFCMC vs CBMC

A Computational Method To Characterize Framework Aluminum in Aluminosilicates

A Simulation Study of Alkanes in Linde Type A Zeolites

A computational study of CO2, N2, and CH4 adsorption in zeolites

A new perspective on the order-nalgorithm for computing correlation functions

Absorption Refrigeration Cycles with Ammonia-Ionic Liquid Working Pairs Studied by Molecular Simulation

Adsorption and Diffusion of Water, Methanol, and Ethanol in All-Silica DD3R: Experiments and Simulation

Adsorption and Diffusion of Water, Methanol, and Ethanol in All-Silica DD3R: Experiments and Simulations

Adsorption equilibrium of nitrogen dioxide in porous materials

Adsorption of Aromatics in MFI-Type Zeolites: Experiments and Framework Flexibility in Monte Carlo Simulations

Adsorption of hydrogen sulphide on Metal-Organic Frameworks

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

Analysis of the ITQ-12 Zeolite Performance in Propane−Propylene Separations Using a Combination of Experiments and Molecular Simulations

Aqueous Solutions of Ionic Liquids: Microscopic Assembly

Behavior of the Enthalpy of Adsorption in Nanoporous Materials Close to Saturation Conditions

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

Competitive Adsorption of Xylenes at Chemical Equilibrium in Zeolites

Computation of partial molar properties using continuous fractional component Monte Carlo

Computation of the Heat and Entropy of Adsorption in Proximity of Inflection Points

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

Computer Simulation of Incommensurate Diffusion in Zeolites: Understanding Window Effects

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

Computing bubble-points of CO 2 /CH 4 gas mixtures in ionic liquids from Monte Carlo simulations

Computing the Heat of Adsorption using Molecular Simulations: The Effect of Strong Coulombic Interactions

Controlling Thermal Expansion: A Metal-Organic Frameworks Route ⬇️

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

Diffusion Patterns in Zeolite MFI: The Cation Effect

Direct Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble

Distance and angular holonomic constraints in molecular simulations

Dynamic structure factor in single- and two-species thermal GBL lattice gas

Dynamically Corrected Transition State Theory Calculations of Self-Diffusion in Anisotropic Nanoporous Materials

Effect of Water Content on Thermodynamic Properties of Compressed Hydrogen

Effect of truncating electrostatic interactions on predicting thermodynamic properties of water–methanol systems

Effective Model for Olefin/Paraffin Separation using (Co, Fe, Mn, Ni)-MOF-74

Effective Monte Carlo Scheme for Multicomponent Gas Adsorption and Enantioselectivity in Nanoporous Materials

Effects of Framework Flexibility on the Adsorption and Diffusion of Aromatics in MFI-Type Zeolites

Efficient Application of Continuous Fractional Component Monte Carlo in the Reaction Ensemble

Efficient Separation of Ethanol-Methanol and Ethanol-Water Mixtures Using ZIF-8 Supported on a Hierarchical Porous Mixed-Oxide Substrate.

Electro-osmotic Drag and Thermodynamic Properties of Water in Hydrated Nafion Membranes from Molecular Dynamics

Elucidating alkane adsorption in sodium-exchanged zeolites from molecular simulations to empirical equations

Elucidating steric effects on enantioselective epoxidation catalyzed by (salen)Mn in metal-organic frameworks

Elucidating the Variable-Temperature Mechanical Properties of a Negative Thermal Expansion Metal–Organic Framework

Enantioselective Adsorption Characteristics of Aluminum-Substituted MFI Zeolites

Enantioselective Adsorption in Achiral Zeolites

Enantioselective adsorption of ibuprofen and lysine in metal–organic frameworks

Entropic Separation of Styrene/Ethylbenzene Mixtures by Exploitation of Subtle Differences in Molecular Configurations in Ordered Crystalline Nanoporous Adsorbents

Entropic separations of mixtures of aromatics by selective face-to-face molecular stacking in one-dimensional channels of metal-organic frameworks and zeolites

Evaluation of various water models for simulation of adsorption in hydrophobic zeolites

Exceptional negative thermal expansion in isoreticular metal-organic frameworks

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

Exploring new methods and materials for enantioselective separations and catalysis

External Surface Adsorption on Silicalite-1 Zeolite Studied by Molecular Simulation

Feasibility of zeolitic imidazolate framework membranes for clean energy applications

Flexible Force Field Parameterization through Fitting on the Ab Initio-Derived Elastic Tensor

Force field parametrization through fitting on inflection points in isotherms.

Heats of adsorption for seven gases in three metal-organic frameworks: systematic comparison of experiment and simulation

Improving Ammonia Production Using Zeolites

Improving the accuracy of computing chemical potentials in CFCMC simulations

In situ visualization of loading-dependent water effects in a stable metal-organic framework

Incommensurate Diffusion in Confined Systems

Investigating polarization effects of CO2 adsorption in MgMOF-74

Investigating water and framework dynamics in pillared MOFs

Kinetics of zeolite-catalyzed heptane hydroisomerization and hydrocracking with CBMC-modeled adsorption terms: Zeolite Beta as a large pore base case

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

Method for Analyzing Structural Changes of Flexible Metal−Organic Frameworks Induced by Adsorbates

Modeling Adsorption and Self-Diffusion of Methane in LTA Zeolites: The Influence of Framework Flexibility

Modifying the hydrophobic nature of MAF-6

Molecular Mechanisms for Adsorption in Cu-BTC Metal Organic Framework

Molecular Understanding of Diffusion in Confinement

Molecular path control in zeolite membranes.

Molecular simulation investigation into the performance of Cu–BTC metal–organic frameworks for carbon dioxide–methane separations

Molecular simulation of adsorption sites of light gases in the metal-organic framework IRMOF-1

Molecular simulation of loading dependent slow diffusion in confined systems.

Molecular simulation of loading-dependent diffusion in nanoporous materials using extended dynamically corrected transition state theory.

Molecular-level insight into unusual low pressure CO2 affinity in pillared metal-organic frameworks.

Multiple Free Energy Calculations from Single State Point Continuous Fractional Component Monte Carlo Simulation Using Umbrella Sampling

Multiple linear regression and thermodynamic fluctuations are equivalent for computing thermodynamic derivatives from molecular simulation

New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves