| P50 | author | Jasper M. van Baten | Q115348359 |
| | Rajamani Krishna | Q42430132 |
| P2860 | cites work | Molecular Simulations of Adsorption Isotherms for Linear and Branched Alkanes and Their Mixtures in Silicalite | Q59281888 |
| | Industrial applications of metal-organic frameworks | Q28242050 |
| | Synthesis and hydrogen storage properties of Be(12)(OH)(12)(1,3,5-benzenetribenzoate)(4) | Q28260233 |
| | UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations | Q29038555 |
| | Metal−Organic Frameworks as Adsorbents for Hydrogen Purification and Precombustion Carbon Dioxide Capture | Q29039279 |
| | Sorbents for CO(2) capture from flue gas--aspects from materials and theoretical chemistry. | Q33647848 |
| | High-throughput synthesis of zeolitic imidazolate frameworks and application to CO2 capture | Q34009971 |
| | Porous, crystalline, covalent organic frameworks | Q34468513 |
| | Concise total synthesis of sintokamides A, B, and E by a unified, protecting-group-free strategy | Q34766766 |
| | Highly efficient separation of carbon dioxide by a metal-organic framework replete with open metal sites | Q35015218 |
| | Using molecular simulation to characterise metal-organic frameworks for adsorption applications. | Q37454410 |
| | Metal-organic framework materials as catalysts | Q37454461 |
| | Selective gas adsorption and separation in metal-organic frameworks. | Q37454466 |
| | Carbon dioxide capture: prospects for new materials | Q37774972 |
| | Can metal-organic framework materials play a useful role in large-scale carbon dioxide separations? | Q37781785 |
| | Metal‐Organic Frameworks: A Rapidly Growing Class of Versatile Nanoporous Materials | Q37802809 |
| | Why hybrid porous solids capture greenhouse gases? | Q37823360 |
| | The role of molecular modeling in confined systems: impact and prospects | Q39811855 |
| | Screening of metal-organic frameworks for carbon dioxide capture from flue gas using a combined experimental and modeling approach | Q42641481 |
| | Ethane/ethene separation turned on its head: selective ethane adsorption on the metal-organic framework ZIF-7 through a gate-opening mechanism | Q42790875 |
| | Multistep N2 breathing in the metal-organic framework co(1,4-benzenedipyrazolate). | Q42911096 |
| | Hydrogen bonding effects in adsorption of water-alcohol mixtures in zeolites and the consequences for the characteristics of the Maxwell-Stefan diffusivities | Q43089110 |
| | Tuning MOF CO2 adsorption properties via cation exchange | Q43107357 |
| | Multiple functional groups of varying ratios in metal-organic frameworks | Q43164738 |
| | High and selective CO2 uptake in a cobalt adeninate metal-organic framework exhibiting pyrimidine- and amino-decorated pores | Q43226089 |
| | Zeolitic imidazolate framework membrane with molecular sieving properties by microwave-assisted solvothermal synthesis. | Q43258315 |
| | Zeolitic imidazolate frameworks for kinetic separation of propane and propene | Q43282575 |
| | Systematic design of pore size and functionality in isoreticular MOFs and their application in methane storage | Q43859345 |
| | Molecular simulations of zeolites: adsorption, diffusion, and shape selectivity | Q44240403 |
| | Assessing surface permeabilities from transient guest profiles in nanoporous host materials | Q45734440 |
| | Broadly hysteretic H2 adsorption in the microporous metal-organic framework Co(1,4-benzenedipyrazolate). | Q45769991 |
| | Control of pore size and functionality in isoreticular zeolitic imidazolate frameworks and their carbon dioxide selective capture properties. | Q45968781 |
| | Strong CO2 binding in a water-stable, triazolate-bridged metal-organic framework functionalized with ethylenediamine. | Q45978504 |
| | Impact of ligands on CO2 adsorption in metal-organic frameworks: first principles study of the interaction of CO2 with functionalized benzenes. I. Inductive effects on the aromatic ring. | Q45998090 |
| | Separation and molecular-level segregation of complex alkane mixtures in metal-organic frameworks | Q46465246 |
| | Pore-filling-dependent selectivity effects in the vapor-phase separation of xylene isomers on the metal-organic framework MIL-47. | Q46602173 |
| | Comparative molecular simulation study of CO2/N2 and CH4/N2 separation in zeolites and metal-organic frameworks | Q46746991 |
| | Dramatic tuning of carbon dioxide uptake via metal substitution in a coordination polymer with cylindrical pores | Q47427369 |
| | Assessing guest diffusivities in porous hosts from transient concentration profiles | Q50109182 |
| | Exceptional negative thermal expansion in isoreticular metal-organic frameworks. | Q51009213 |
| | Monte Carlo simulation of n-alkane adsorption isotherms in carbon slit pores. | Q51026643 |
| | Molecular simulation of carbon dioxide/methane/hydrogen mixture adsorption in metal-organic frameworks. | Q51136504 |
| | Monte Carlo simulation for the adsorption and separation of linear and branched alkanes in IRMOF-1. | Q51182497 |
| | Understanding the role of sodium during adsorption: a force field for alkanes in sodium-exchanged faujasites. | Q51618932 |
| | A breathing hybrid organic-inorganic solid with very large pores and high magnetic characteristics. | Q51693510 |
| | Very large breathing effect in the first nanoporous chromium(III)-based solids: MIL-53 or Cr(III)(OH) x [O(2)C-C(6)H(4)-CO(2)] x [HO(2)C-C(6)H(4)-CO(2)H](x) x H(2)O(y). | Q51698285 |
| | Entropy effects during sorption of alkanes in zeolites. | Q52941313 |
| | Conductance and Stochastic Switching of Ligand-Supported Linear Chains of Metal Atoms | Q54249898 |
| | MOF-74 building unit has a direct impact on toxic gas adsorption | Q56086611 |
| | Rod Packings and Metal−Organic Frameworks Constructed from Rod-Shaped Secondary Building Units | Q56086778 |
| | A route to high surface area, porosity and inclusion of large molecules in crystals | Q56086797 |
| | An Amine-Functionalized MIL-53 Metal−Organic Framework with Large Separation Power for CO2and CH4 | Q57388022 |
| | Separation and permeation characteristics of a DD3R zeolite membrane | Q57388066 |
| | Fuel Gas Storage and Separations by Metal−Organic Frameworks: Simulated Adsorption Isotherms for H2 and CH4 and Their Equimolar Mixture | Q58058442 |
| | Selective Adsorption and Separation of Xylene Isomers and Ethylbenzene with the Microporous Vanadium(IV) Terephthalate MIL-47 | Q58282983 |
| | A molecular dynamics investigation of the diffusion characteristics of cavity-type zeolites with 8-ring windows | Q59281602 |
| | A molecular dynamics investigation of the unusual concentration dependencies of Fick diffusivities in silica mesopores | Q59281605 |
| | A rationalization of the Type IV loading dependence in the Kärger–Pfeifer classification of self-diffusivities | Q59281606 |
| | A simplified procedure for estimation of mixture permeances from unary permeation data | Q59281607 |
| | Ethene/ethane separation by the MOF membrane ZIF-8: Molecular correlation of permeation, adsorption, diffusion | Q59281612 |
| | Influence of adsorption on the diffusion selectivity for mixture permeation across mesoporous membranes | Q59281615 |
| | Comment on “Modeling Adsorption and Self-Diffusion of Methane in LTA Zeolites: The Influence of Framework Flexibility” | Q59281623 |
| | Comment on Comparative Molecular Simulation Study of CO2/N2and CH4/N2Separation in Zeolites and Metal−Organic Frameworks | Q59281625 |
| | Describing Mixture Diffusion in Microporous Materials under Conditions of Pore Saturation | Q59281626 |
| | Highlighting a Variety of Unusual Characteristics of Adsorption and Diffusion in Microporous Materials Induced by Clustering of Guest Molecules | Q59281628 |
| | In silico screening of zeolite membranes for CO2 capture | Q59281631 |
| | Investigating Cluster Formation in Adsorption of CO2, CH4, and Ar in Zeolites and Metal Organic Frameworks at Subcritical Temperatures | Q59281632 |
| | Investigating the reasons for the significant influence of lattice flexibility on self-diffusivity of ethane in Zn(tbip) | Q59281633 |
| | Novel MOF-Membrane for Molecular Sieving Predicted by IR-Diffusion Studies and Molecular Modeling | Q59281636 |
| | A Molecular Dynamics investigation of the influence of framework flexibility on self-diffusivity of ethane in Zn(tbip) frameworks | Q59281641 |
| | Adsorption and diffusion of alkanes in CuBTC crystals investigated using infra-red microscopy and molecular simulations | Q59281643 |
| | An investigation of the characteristics of Maxwell–Stefan diffusivities of binary mixtures in silica nanopores | Q59281644 |
| | Describing the Diffusion of Guest Molecules Inside Porous Structures | Q59281647 |
| | Method for Analyzing Structural Changes of Flexible Metal−Organic Frameworks Induced by Adsorbates | Q59281650 |
| | Transferable Force Field for Carbon Dioxide Adsorption in Zeolites | Q59281651 |
| | Unified Maxwell–Stefan description of binary mixture diffusion in micro- and meso-porous materials | Q59281653 |
| | Insights into diffusion of gases in zeolites gained from molecular dynamics simulations | Q59281660 |
| | Investigation of slowing-down and speeding-up effects in binary mixture permeation across SAPO-34 and MFI membranes | Q59281661 |
| | Onsager coefficients for binary mixture diffusion in nanopores | Q59281662 |
| | Segregation effects in adsorption of CO2-containing mixtures and their consequences for separation selectivities in cage-type zeolites | Q59281663 |
| | A computational study of CO2, N2, and CH4 adsorption in zeolites | Q59281668 |
| | Incorporating the Loading Dependence of the Maxwell−Stefan Diffusivity in the Modeling of CH4and CO2Permeation Across Zeolite Membranes | Q59281673 |
| | Influence of segregated adsorption on mixture diffusion in DDR zeolite | Q59281675 |
| | Interpreting Unary, Binary, and Ternary Mixture Permeation Across a SAPO-34 Membrane with Loading-Dependent Maxwell−Stefan Diffusivities | Q59281676 |
| | Modeling Permeation of CO2/CH4, CO2/N2, and N2/CH4Mixtures Across SAPO-34 Membrane with the Maxwell−Stefan Equations | Q59281684 |
| | Using molecular simulations for screening of zeolites for separation of CO2/CH4 mixtures | Q59281689 |
| | A moving bed reactor concept for alkane isomerization | Q59281705 |
| | Entropy effects in adsorption and diffusion of alkane isomers in mordenite: An investigation using CBMC and MD simulations | Q59281710 |
| | On the Langmuir–Hinshelwood formulation for zeolite catalysed reactions | Q59281721 |
| | United Atom Force Field for Alkanes in Nanoporous Materials | Q59281748 |
| | Modelling issues in zeolite based separation processes | Q59281770 |
| | Investigation of entropy effects during sorption of mixtures of alkanes in MFI zeolite | Q59281786 |
| | Configurational Entropy Effects during Sorption of Hexane Isomers in Silicalite | Q59281801 |
| | Exploiting Configurational Entropy Effects for Separation of Hexane Isomers Using Silicalite-1 | Q59281814 |
| | 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 | Q59281833 |
| | Separation of hydrocarbon mixtures using zeolite membranes: a modelling approach combining molecular simulations with the Maxwell–Stefan theory | Q59281868 |
| P433 | issue | 22 | |
| P407 | language of work or name | English | Q1860 |
| P921 | main subject | in silico | Q192572 |
| | Metal-organic framework | Q909212 |
| P1104 | number of pages | 24 | |
| P304 | page(s) | 10593-10616 | |
| P577 | publication date | 2011-05-03 | |
| P1433 | published in | Physical Chemistry Chemical Physics | Q3018671 |
| P1476 | title | In silico screening of metal-organic frameworks in separation applications. | |
| P478 | volume | 13 | |