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List of works by Berend Smit

14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon

scientific article published in January 2023

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

scientific article published on 01 March 2006

A Computational Method To Characterize Framework Aluminum in Aluminosilicates

scientific article published on 01 January 2007

A New United Atom Force Field for Adsorption of Alkenes in Zeolites

A bi-porous metal–organic framework with tuneable sorption performance facilitated by intrinsic flexibility

scientific article published on 22 August 2018

A data-driven perspective on the colours of metal–organic frameworks

scientific article published on 28 December 2020

A hybrid absorption-adsorption method to efficiently capture carbon

scientific article

A molecular mechanism of hysteresis in clay swelling

scientific article published in May 2004

A new approach for calculating the accessible volume in equations of state for mixtures. I. Theory and implementation in the van der Waals equation of state

scientific article published in December 1988

A new approach for calculating the accessible volume in equations of state for mixtures. II. Application to Lennard-Jones mixtures

scientific article published in December 1988

A novel algorithm to model the influence of host lattice flexibility in molecular dynamics simulations: loading dependence of self-diffusion in carbon nanotubes

scientific article

A novel integrated Cr(vi) adsorption–photoreduction system using MOF@polymer composite beads

scientific article published in 2020

Ab Initio Flexible Force Field for Metal-Organic Frameworks Using Dummy Model Coordination Bonds

scientific article published on 22 May 2019

Ab initio carbon capture in open-site metal-organic frameworks

scientific article published on 19 August 2012

Accurate Characterization of the Pore Volume in Microporous Crystalline Materials.

scientific article published on 21 June 2017

Addressing challenges of identifying geometrically diverse sets of crystalline porous materials

scientific article published in December 2011

Adsorbate-induced lattice deformation in IRMOF-74 series.

scientific article

Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n-Alkanes on Brønsted Acid Sites in Zeolites

Adsorption and Diffusion ofn-Hexane/2-Methylpentane Mixtures in Zeolite Silicalite: Experiments and Modeling

Adsorption and diffusion in zeolites: the pitfall of isotypic crystal structures

Adsorption and separation of linear and branched alkanes on carbon nanotube bundles from configurational-bias Monte Carlo simulation

article

Adsorption isotherms of water in Li–, Na–, and K–montmorillonite by molecular simulation

Adsorption of Linear and Branched Alkanes in the Zeolite Silicalite-1

scientific article published in 1998

Alcohol solubility in a lipid bilayer: Efficient grand-canonical simulation of an interfacially active molecule

scientific article published in February 2010

Amine Dynamics in Diamine-Appended Mg2(dobpdc) Metal-Organic Frameworks

scientific article published on 04 November 2019

An Ecosystem for Digital Reticular Chemistry

scientific article published in 2023

An explicit expression for finite-size corrections to the chemical potential

article

Anomalous Effects of Velocity Rescaling Algorithms: The Flying Ice Cube Effect Revisited

scholarly article by Efrem Braun et al published 3 August 2018 in Journal of Chemical Theory and Computation

Applicability of Tail Corrections in the Molecular Simulations of Porous Materials

scientific article published on 06 September 2019

Are pressure fluctuation-based equilibrium methods really worse than nonequilibrium methods for calculating viscosities?

scientific article published on 01 December 2009

At Berkeley, we recycle everything but CO2

Automated Multiscale Approach To Predict Self-Diffusion from a Potential Energy Field

scientific article published on 13 March 2019

Bias free multiobjective active learning for materials design and discovery

scientific article

Big-Data Science in Porous Materials: Materials Genomics and Machine Learning

scientific article published on 10 June 2020

Biporous Metal-Organic Framework with Tunable CO/CH Separation Performance Facilitated by Intrinsic Flexibility

scientific article published on 11 October 2018

Buffered Coordination Modulation as a Means of Controlling Crystal Morphology and Molecular Diffusion in an Anisotropic Metal–Organic Framework

scientific article published on 30 March 2021

Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent-Organic Frameworks

scientific article published on 26 September 2019

CCS - A technology for the future: general discussion.

scientific article published on 10 October 2016

CCS – A technology for now: general discussion

scientific article published in 2016

CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations

CO2 capture by metal-organic frameworks with van der Waals density functionals

scientific article published on 7 May 2012

CO2 induced phase transitions in diamine-appended metal-organic frameworks

scientific article

Calculation of the chemical potential in the Gibbs ensemble

article

Can Metal-Organic Frameworks Be Used for Cannabis Breathalyzers?

scientific article published on 12 September 2019

Capillary Phase Transitions ofn-Alkanes in a Carbon Nanotube

Capturing chemical intuition in synthesis of metal-organic frameworks

scientific article published in Nature Communications

Carbon Capture and Storage: introductory lecture

scientific article

Carbon capture and storage: making fossil fuels great again?

scientific article published in March 2020

Carbon dioxide capture: prospects for new materials

scientific article published on August 2010

Carbons with Regular Pore Geometry Yield Fundamental Insights into Supercapacitor Charge Storage

scientific article published on 15 November 2019

Chain length dependencies of the bending modulus of surfactant monolayers

scientific article published on 15 March 2004

Chapter 9 Introduction to Zeolite Theory and Modelling

Characterization of Chemisorbed Species and Active Adsorption Sites in Mg–Al Mixed Metal Oxides for High-Temperature CO 2 Capture

scientific article published on 21 April 2022

Charge Separation and Charge Carrier Mobility in Photocatalytic Metal‐Organic Frameworks

scientific article published on 11 September 2020

Chemical hieroglyphs: abstract depiction of complex void space topology of nanoporous materials

scientific article published in April 2010

Chemie in cyberspace

article published in 1999

Clustering of Proteins Embedded in Lipid Bilayers: a Monte Carlo Study

Combined Density Functional Theory and Monte Carlo Analysis of Monomolecular Cracking of Light Alkanes Over H-ZSM-5

Combined Nuclear Magnetic Resonance and Molecular Dynamics Study of Methane Adsorption in M2(dobdc) Metal–Organic Frameworks

Combining Dissipative Particle Dynamics and Monte Carlo Techniques

Commensurate ‘freezing’ of alkanes in the channels of a zeolite

scientific article published in Nature

Comment on ‘‘Determination of the chemical potential of polymeric systems from Monte Carlo simulations’’

scientific article published in Physical Review Letters

Comment on “Cluster Formation of Transmembrane Proteins Due to Hydrophobic Mismatching”

scientific article published on 29 May 2009

Common workflows for computing material properties using different quantum engines

scientific article published on 19 August 2021

Comparative molecular simulation study of CO2/N2 and CH4/N2 separation in zeolites and metal-organic frameworks

scientific article

Comparison of mesoscopic phospholipid–water models

Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)

article by Wendy L. Queen et al published 28 August 2014 in Chemical Science

Computational screening of porous metal-organic frameworks and zeolites for the removal of SO2and NOxfrom flue gases

article

Computer Simulation of Incommensurate Diffusion in Zeolites: Understanding Window Effects

Computer simulations in the Gibbs ensemble

Computer simulations of surfactant self-assembly

scientific article published in January 1993

Computer-Aided Search for Materials to Store Natural Gas for Vehicles

Configurational Entropy Effects during Sorption of Hexane Isomers in Silicalite

article published in 2001

Cooperative insertion of CO2 in diamine-appended metal-organic frameworks

scientific article

Correction to Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage

scientific article published on 20 November 2017

Correction: CO2 induced phase transitions in diamine-appended metal-organic frameworks

scientific article published on 02 September 2019

Critical Factors Driving the High Volumetric Uptake of Methane in Cu₃(btc)₂.

scientific article published on 11 August 2015

Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites.

scientific article published on 6 February 2018

Cutting the cost of carbon capture: a case for carbon capture and utilization

scientific article published on 3 August 2016

DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure

scientific article published on 18 March 2019

Data-Driven Matching of Experimental Crystal Structures and Gas Adsorption Isotherms of Metal–Organic Frameworks

scientific article published on 17 February 2022

Data-driven design of metal-organic frameworks for wet flue gas CO2 capture

scientific article published on 11 December 2019

Design of a metal-organic framework with enhanced back bonding for separation of N₂ and CH₄.

scientific article published on 30 December 2013

Differences between MFI- and MEL-Type Zeolites in Paraffin Hydrocracking

Diffusion in Confinement: Agreement between Experiments Better than Expected

scientific article published on 01 August 2006

Diffusion in confinement: kinetic simulations of self- and collective diffusion behavior of adsorbed gases

scientific article published on 8 June 2012

Diffusion of chain molecules and mixtures in carbon nanotubes: the effect of host lattice flexibility and theory of diffusion in the Knudsen regime

scientific article published in July 2007

Diffusion of isobutane in silicalite studied by transition path sampling

Direct simulation of phase equilibria of chain molecules

article published in 1992

Dissipative Particle Dynamics

Distinguishing Metal-Organic Frameworks.

scientific article published on 25 January 2018

Distinguishing metal–organic frameworks

scientific article published on 22 August 2018

Diversifying Databases of Metal Organic Frameworks for High-Throughput Computational Screening

scientific article published on 15 December 2021

Doping of Alkali, Alkaline-Earth, and Transition Metals in Covalent-Organic Frameworks for Enhancing CO2 Capture by First-Principles Calculations and Molecular Simulations

scientific article published on 01 July 2010

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

scientific article published on 01 February 2006

Effect of Chain Length on the Adsorption Behavior ofn-Alkanes in Ferrierite

scientific article published on 01 May 1998

Effect of cholesterol on the structure of a phospholipid bilayer

scholarly article

Effect of surfactant structure on interfacial properties

article published in 2003

Effects of Degrees of Freedom on Calculating Diffusion Properties in Nanoporous Materials

scientific article published on 19 April 2022

Effects of Pore and Cage Topology on the Thermodynamics of n-Alkane Adsorption at Brønsted Protons in Zeolites at High Temperature

Effects of Zeolite Structural Confinement on Adsorption Thermodynamics and Reaction Kinetics for Monomolecular Cracking and Dehydrogenation of n-Butane

scientific article

Efficient Determination of Accurate Force Fields for Porous Materials Using ab Initio Total Energy Calculations

Efficient Monte Carlo Simulations of Gas Molecules Inside Porous Materials

scientific article published on 28 June 2012

Efficient Parallel Implementation of Molecular Dynamics on a Toroidal Network. Part I. Parallelizing Strategy

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

Energetics ofn-Alkanes in Zeolites: A Configurational-Bias Monte Carlo Investigation into Pore Size Dependence

article

Energy-based descriptors for photo-catalytically active metal–organic framework discovery

scientific article published in 2020

Energypolis: Chemistry for Energy

Enhanced Adsorption Selectivity of Hydrogen/Methane Mixtures in Metal−Organic Frameworks with Interpenetration: A Molecular Simulation Study

Enhanced Visible-Light-Driven Hydrogen Production through MOF/MOF Heterojunctions

scientific article published on 22 March 2021

Entropy effects during sorption of alkanes in zeolites.

scientific article published in May 2002

Erratum: Corrigendum: Kinetically tuned dimensional augmentation as a versatile synthetic route towards robust metal–organic frameworks

scientific article published in Nature Communications

Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials

Evaluating different classes of porous materials for carbon capture

scholarly article by Johanna M. Huck et al published 2014 in Energy and Environmental Science

Evaluating mixture adsorption models using molecular simulation

article published in 2013

Evaluation of a New Force Field for Describing the Adsorption Behavior of Alkanes in Various Pure Silica Zeolites

scientific article published on 01 October 2006

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

First-principles Hubbard U approach for small molecule binding in metal-organic frameworks

scientific article published on May 2016

Flat-histogram Monte Carlo as an efficient tool to evaluate adsorption processes involving rigid and deformable molecules

article by Matthew Witman et al published 8 October 2018 in Journal of Chemical Theory and Computation

Force field parametrization through fitting on inflection points in isotherms.

scientific article published on 20 August 2004

Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal-Organic Frameworks

scientific article

Force-Field Prediction of Materials Properties in Metal-Organic Frameworks

scientific article published on 23 December 2016

Formation pathways of metal–organic frameworks proceeding through partial dissolution of the metastable phase

Free Energy Calculations

From Isolated Porphyrin Ligands to Periodic Al-PMOF: A Comparative Study of the Optical Properties Using DFT/TDDFT

scientific article published on 10 September 2020

Generating carbon schwarzites via zeolite-templating

article published in the Proceedings of the National Academy of Sciences of the United States of America

Geometric Landscapes for Material Discovery within Energy-Structure-Function Maps

scientific article published on 7 February 2020

Geometric landscapes for material discovery within energy–structure–function maps

scientific article published in 2020

Guest-dependent negative thermal expansion in a lanthanide-based metal–organic framework

scientific article published in 2019

High-Throughput Characterization of Porous Materials Using Graphics Processing Units

scientific article published on 20 April 2012

High-Throughput Screening Approach for Nanoporous Materials Genome Using Topological Data Analysis: Application to Zeolites

scientific article published on 30 July 2018

Hysteresis in Clay Swelling Induced by Hydrogen Bonding: Accurate Prediction of Swelling States

scientific article published on 01 January 2006

Impact of the strength and spatial distribution of adsorption sites on methane deliverable capacity in nanoporous materials

Improved United-Atom Force Field for 1-Alkyl-3-methylimidazolium Chloride

Improved united-atom force field for 1-alkyl-3-methylimidazolium chloride

scientific article published in April 2010

Improving the Mechanical Stability of Metal-Organic Frameworks Using Chemical Caryatids

In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications

In Silico Design of Three-Dimensional Porous Covalent Organic Frameworks via Known Synthesis Routes and Commercially Available Species

article

In Silico Discovery of Covalent Organic Frameworks for Carbon Capture

In Silico Discovery of Covalent Organic Frameworks for Carbon Capture

scientific article published on 3 February 2020

In Silico Discovery of High Deliverable Capacity Metal–Organic Frameworks

In silico design of porous polymer networks: high-throughput screening for methane storage materials

scientific article published on 24 March 2014

In silico discovery of covalent organic frameworks for carbon capture

scientific article published on 26 March 2020

In silico screening of carbon-capture materials

scientific article published on 27 May 2012

In-Depth Study of the Influence of Host−Framework Flexibility on the Diffusion of Small Gas Molecules in One-Dimensional Zeolitic Pore Systems

In-Depth Study of the Influence of Host−Framework Flexibility on the Diffusion of Small Gas Molecules in One-Dimensional Zeolitic Pore Systems

Incommensurate Diffusion in Confined Systems

scientific article published in Physical Review Letters

Influence of isotherm inflection on diffusion in silicalite

Insights into the Electronic Properties and Charge Transfer Mechanism of a Porphyrin Ruthenium-Based Metal–Organic Framework

scientific article published on 17 April 2020

Introduction

Introduction to Carbon Capture and Sequestration

scientific article (publication date: 18 June 2013)

Introduction: Carbon Capture and Separation

scientific article published in July 2017

Investigation of Surfactant Efficiency Using Dissipative Particle Dynamics

Kinetically tuned dimensional augmentation as a versatile synthetic route towards robust metal-organic frameworks.

scientific article published on 4 December 2014

Lanthanide-based near-infrared emitting metal-organic frameworks with tunable excitation wavelengths and high quantum yields.

scientific article published on 3 April 2018

Large-scale computational screening of zeolites for ethane/ethene separation

scientific article

Large-scale screening of zeolite structures for CO2 membrane separations

scientific article

Ligand-assisted enhancement of CO2 capture in metal-organic frameworks

scientific article published on 10 April 2012

Lipid mediated packing of transmembrane helices – a dissipative particle dynamics study

article

Lithium-doped 3D covalent organic frameworks: high-capacity hydrogen storage materials

scientific article

Loading dependence of the diffusion coefficient of methane in nanoporous materials

scientific article published in November 2006

Local-states method for the calculation of free energies in Monte Carlo simulations of lattice models

scientific article published on 01 January 1990

Long-Range Interactions

Machine learning for industrial processes: Forecasting amine emissions from a carbon capture plant

scientific article published in 2023

Mail-Order Metal–Organic Frameworks (MOFs): Designing Isoreticular MOF-5 Analogues Comprising Commercially Available Organic Molecules

article

Making Molecules Vibrate: Interactive Web Environment for the Teaching of Infrared Spectroscopy

scientific article published on 25 January 2022

Making the collective knowledge of chemistry open and machine actionable

scientific article published on 4 April 2022

Mapping of functional groups in metal-organic frameworks

scientific article published on 25 July 2013

Materials Cloud, a platform for open computational science

scientific article published on 08 September 2020

Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage

scientific article published on 8 March 2017

Mesoscopic Simulations of Biological Membranes

Mesoscopic simulations of phase transitions in lipid bilayers

Metal Substitution as the Method of Modifying Electronic Structure of Metal-Organic Frameworks

article published in 2019

Metal-Organic Frameworks Invert Molecular Reactivity: Lewis Acidic Phosphonium Zwitterions Catalyze the Aldol-Tishchenko Reaction.

scientific article

Metal-organic framework with optimally selective xenon adsorption and separation

scientific article

Metal-organic frameworks as kinetic modulators for branched selectivity in hydroformylation

scientific article published on 26 February 2020

Metal−Organic Frameworks as Adsorbents for Hydrogen Purification and Precombustion Carbon Dioxide Capture

scientific article (publication date: 20 April 2011)

Methane storage capabilities of diamond analogues.

scientific article

Mixed-linker UiO-66: structure-property relationships revealed by a combination of high-resolution powder X-ray diffraction and density functional theory calculations.

scientific article published on 19 December 2016

Modeling Methane Adsorption in Interpenetrating Porous Polymer Networks

Modelling - from molecules to mega-scale: general discussion.

scientific article

Molecular Dynamics Simulations

article published in 2002

Molecular Monte Carlo Simulations Using Graphics Processing Units: To Waste Recycle or Not?

scientific article published on 22 September 2011

Molecular Simulation Studies of Separation of CO2/N2, CO2/CH4, and CH4/N2 by ZIFs

Molecular Simulations of Swelling Clay Minerals

article published in 2004

Molecular Understanding of Diffusion in Confinement

scientific article published on 14 October 2005

Molecular order and disorder of surfactants in clay nanocomposites

scientific article published on 08 May 2006

Molecular path control in zeolite membranes.

scientific article

Molecular simulation of adsorption of alkanes in sodium MOR-type zeolites using a new force field

scientific article published on 24 February 2006

Molecular simulation of hydrogen diffusion in interpenetrated metal–organic frameworks

article

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 simulation of the DMPC-cholesterol phase diagram

scientific article published on August 2010

Molecular simulation of the effect of cholesterol on lipid-mediated protein-protein interactions

scientific article

Molecular simulation study of the competitive adsorption of H2O and CO2 in zeolite 13X.

scientific article

Molecular simulations in zeolitic process design

article published in 2003

Molecular simulations of adsorption isotherms of small alkanes in FER-, TON-, MTW- and DON-type zeolites

Molecular simulations of lipid-mediated protein-protein interactions

scientific article

Molecular simulations of mesoscopic bilayer phases

scientific article published on 18 June 2003

Molecular simulations of surface forces and film rupture in oil/water/surfactant systems.

scientific article published in December 2004

Molecular simulations of the adsorption and diffusion of hydrocarbons in molecular sieves

Molecular simulations of the adsorption of cycloalkanes in MFI-type silica

scientific article published in June 2005

Molecular simulations of zeolites: adsorption, diffusion, and shape selectivity

scientific article published on 25 September 2008

Molecular-dynamics simulations of amphiphilic molecules at a liquid-liquid interface

article

Monte Carlo Simulations

Monte Carlo Study on the Water Meniscus Condensation and Capillary Force in Atomic Force Microscopy

Monte Carlo simulations in zeolites

article published in 2001

Multilevel screening of computation‐ready, experimental metal‐organic frameworks for natural gas purification

scientific article published on 23 April 2021

Nanoporous Materials Can Tune the Critical Point of a Pure Substance.

scientific article

New materials for methane capture from dilute and medium-concentration sources

scientific article published in January 2013

Novel scheme to study structural and thermal properties of continuously deformable molecules

Nucleobase pairing and photodimerization in a biologically derived metal-organic framework nanoreactor

scientific article published on 08 April 2019

On the Effects of the External Surface on the Equilibrium Transport in Zeolite Crystals

On the Electronic and Optical Properties of Metal-Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2

On the Electronic and Optical Properties of Metal-Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2

scientific article published on 21 January 2020

On the Electronic and Optical Properties of Metal–Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2

scientific article published on 24 January 2020

On the Equivalence of Schemes for Simulating Bilayers at Constant Surface Tension

scientific article published on 31 January 2012

On the Flexibility of Metal–Organic Frameworks

scientific article published on 30 January 2014

On the Thermodynamics of Framework Breathing: A Free Energy Model for Gas Adsorption in MIL-53

On the efficient sampling of pathways in the transition path ensemble

Optical absorption properties of metal-organic frameworks: solid state versus molecular perspective

scientific article published on 25 August 2020

Optimizing nanoporous materials for gas storage

scientific article published on 7 January 2014

Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks

scientific article published on 27 June 2017

PSII-LHCII supercomplex organizations in photosynthetic membrane by coarse-grained simulation.

scientific article published on 2 March 2015

Parallel Monte Carlo simulations

scientific article published on 01 February 1995

Performance of van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal-Organic Frameworks

scientific article published on 24 April 2017

Phase Behavior and Induced Interdigitation in Bilayers Studied with Dissipative Particle Dynamics

Phase Behavior of Model Lipid Bilayers†

scientific article published on 01 April 2005

Phase behavior of monomeric mixtures and polymer solutions with soft interaction potentials

Photocatalytic Hydrogen Generation from a Visible-Light-Responsive Metal-Organic Framework System: Stability versus Activity of Molybdenum Sulfide Cocatalysts

scientific article published on 27 August 2018

Photocatalytic hydrogen generation from a visible-light responsive metal–organic framework system: the impact of nickel phosphide nanoparticles

scholarly article by Stavroula Kampouri et al published 2018 in Journal of Materials Chemistry A

Pre-transition effects mediate forces of assembly between transmembrane proteins

scientific article published on 24 February 2016

Predicting Local Transport Coefficients at Solid–Gas Interfaces

Predicting Product Distribution of Propene Dimerization in Nanoporous Materials

scientific article published on 28 April 2017

Predicting large CO2 adsorption in aluminosilicate zeolites for postcombustion carbon dioxide capture

scientific article

Preserving Porosity of Mesoporous Metal-Organic Frameworks through the Introduction of Polymer Guests

scientific article published on 18 July 2019

Probing adsorption interactions in metal-organic frameworks using X-ray spectroscopy

scientific article

Pyrene-based metal organic frameworks: from synthesis to applications

scientific article published in 2021

Quantifying similarity of pore-geometry in nanoporous materials

scientific article

Rare Events

Rational Design of a Low-Cost, High-Performance Metal-Organic Framework for Hydrogen Storage and Carbon Capture

scientific article published on 16 December 2016

Redox chemistry and metal-insulator transitions intertwined in a nano-porous material

scientific article published on 6 June 2014

Reply to "Inconsistencies in the specific nucleobase pairing motif prone to photodimerization in a MOF nanoreactor"

scientific article published on 2 August 2022

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

Reversible CO binding enables tunable CO/H₂ and CO/N₂ separations in metal-organic frameworks with exposed divalent metal cations

scientific article published on 18 July 2014

Robust driving forces for transmembrane helix packing

scientific article

Screening Materials Relevant for Energy Technologies

scientific article

Selective binding of O2 over N2 in a redox-active metal-organic framework with open iron(II) coordination sites

scientific article published on 26 August 2011

Separation of Alkane Isomers by Exploiting Entropy Effects during Adsorption on Silicalite-1: A Configurational-Bias Monte Carlo Simulation Study

article

Separation of linear, mono-methyl and di-methyl alkanes in the 5–7 carbon atom range by exploiting configurational entropy effects during sorption on silicalite-1

Shape Selectivity in Hydrocarbon Conversion These investigations were supported in part by the Netherlands Research Council for Chemical Sciences (CW) with financial aid from the Netherlands Technology Foundation and by the Netherlands Organization

scientific article published on 01 February 2001

Shedding Light on the Protonation States and Location of Protonated N Atoms of Adenine in Metal-Organic Frameworks.

scientific article published in February 2018

Sim-to-real transfer reinforcement learning for control of thermal effects of an atmospheric pressure plasma jet

scientific article published on 24 September 2019

Similarity-Driven Discovery of Zeolite Materials for Adsorption-Based Separations

scientific article published on 22 August 2012

Simulating Enhanced Methane Deliverable Capacity of Guest Responsive Pores in Intrinsically Flexible MOFs

scientific article published on 20 September 2019

Simulating Tethered Polymer Layers in Shear Flow with the Dissipative Particle Dynamics Technique

article

Simulating induced interdigitation in membranes

scientific article published on September 2004

Simulating surfactant self-assembly

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

Simulating the critical behaviour of complex fluids

scientific article published in Nature

Simulating the effect of alcohol on the structure of a membrane

scientific article

Simulating the effect of surfactant structure on bending moduli of monolayers

scientific article published on 01 March 2004

Simulation of phase coexistence for complex molecules

Simulation studies of protein-induced bilayer deformations, and lipid-induced protein tilting, on a mesoscopic model for lipid bilayers with embedded proteins

scientific article published on March 2005

Small scale membrane mechanics

scientific article

Small-Molecule Adsorption in Open-Site Metal–Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design

article

Solid-solid and liquid-solid phase equilibria for the restricted primitive model

article

Statistical Mechanics

Statistical mechanical model of gas adsorption in porous crystals with dynamic moieties

scientific article (publication date: 17 January 2017)

Sustainable Hydrogenation of Nitroarenes to Anilines with Highly Active In-Situ Generated Copper Nanoparticles

Sustainable Hydrogenation of Nitroarenes to Anilines with Highly Active In-Situ Generated Copper Nanoparticles

scientific article published on 2 March 2020

Sustainable Hydrogenation of Nitroarenes to Anilines with Highly Active in‐situ Generated Copper Nanoparticles

scientific article published on 6 April 2020

Systematic Tuning and Multifunctionalization of Covalent Organic Polymers for Enhanced Carbon Capture

scientific article published on 27 September 2015

Taking Lanthanides out of Isolation: Tuning the Optical Properties of Metal-Organic Frameworks

Text Mining Metal-Organic Framework Papers

scientific article published on 11 December 2017

The Gibbs Ensemble

The Grand Challenges in Carbon Capture, Utilization, and Storage

article

The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials

scientific article

The Influence of Non-framework Sodium Cations on the Adsorption of Alkanes in MFI- and MOR-Type Zeolites

The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-Functionalized Metal–Organic Framework

article

The Role of Machine Learning in the Understanding and Design of Materials

scientific article published on 10 November 2020

The materials genome in action: identifying the performance limits for methane storage

Theoretical Simulation of n-Alkane Cracking on Zeolites

Thermoelasticity of Flexible Organic Crystals from Quasi-harmonic Lattice Dynamics: The Case of Copper(II) Acetylacetonate

scientific article published on 24 September 2020

Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution

scientific article published on 02 October 2020

Toward Optimal Photocatalytic Hydrogen Generation from Water Using Pyrene-Based Metal-Organic Frameworks

scientific article published on 24 November 2021

Toward a Materials Genome Approach for ionic liquids: synthesis guided by ab initio property maps

scientific article published on 13 November 2014

Toward smart carbon capture with machine learning

scientific article published in April 2021

Towards a molecular understanding of shape selectivity

scientific article published on February 2008

Towards an understanding of membrane-mediated protein–protein interactions

scientific article published on 01 January 2010

Translational and Rotational Motion of C8 Aromatics Adsorbed in Isotropic Porous Media (MOF-5): NMR Studies and MD Simulations

Trends in atomistic simulation software usage [Article v1.0]

scientific article published on 25 October 2021

Two-sided bounds on the free energy from local states in Monte Carlo simulations

Uncovering the Local Magnesium Environment in the Metal–Organic Framework Mg2(dobpdc) Using 25Mg NMR Spectroscopy

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 CO2 dynamics in metal-organic frameworks with open metal sites

scientific article published on 28 March 2013

Understanding Diffusion in Nanoporous Materials

scientific article published on 30 January 2006

Understanding Molecular Simulation: From Algorithms to Applications

scholarly article by Daan Frenkel et al published July 1997 in Physics Today

Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory

scientific article published on 28 May 2015

Understanding Trends in CO2 Adsorption in Metal-Organic Frameworks with Open-Metal Sites

scientific article published on 17 February 2014

Understanding Zeolite Catalysis: Inverse Shape Selectivity Revised

scientific article published on 01 July 2002

Understanding diffusion in nanoporous materials

Understanding the diversity of the metal-organic framework ecosystem

scientific article published on 13 August 2020

Understanding the effect of side groups in ionic liquids on carbon-capture properties: a combined experimental and theoretical effort

scientific article published on 24 January 2013

Understanding the loading dependence of self-diffusion in carbon nanotubes

scientific article published on 18 July 2005

Understanding the phase behavior of coarse-grained model lipid bilayers through computational calorimetry

scientific article published on 25 January 2012

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

Unexpected Diffusion Anisotropy of Carbon Dioxide in the Metal-Organic Framework Zn2(dobpdc).

scientific article published on 4 January 2018

United Atom Force Field for Alkanes in Nanoporous Materials

Using Collective Knowledge to Assign Oxidation States

Using collective knowledge to assign oxidation states of metal cations in metal–organic frameworks

scientific article published on 5 July 2021

Vapour-liquid equilibria for quadrupolar Lennard-Jones fluids

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