Zobrazeno 1 - 10
of 19
pro vyhledávání: '"Merijn Schenk"'
Autor:
Merijn Schenk, Daniel Trzesniak, Xavier Daura, Mika A. Kastenholz, Chris Oostenbrink, Riccardo Baron, Markus Christen, Indira Chandrasekhar, Nico F. A. van der Vegt, Peter J. Gee, Alice Glättli, Philippe H. Hünenberger, Dirk Bakowies, Haibo Yu, Daan P. Geerke, Wilfred F. van Gunsteren
Publikováno v:
Angewandte Chemie. 118:4168-4198
Computerverfahren auf der Grundlage von Molekulmodellen gewinnen in Biologie, biologischer Chemie und Biophysik zunehmend an Bedeutung. Da nur wenige Eigenschaften biomolekularer Systeme durch Messungen zuganglich sind, konnen Computersimulationen ex
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::19dbf2389154bd65ef7ad1b1626da55a
https://doi.org/10.1002/ange.200502655
https://doi.org/10.1002/ange.200502655
Publikováno v:
Microporous and Mesoporous Materials, 68(1-3), 37-43. Elsevier
Microporous Mesoporous Matterials, 68, 37-43
Microporous Mesoporous Matterials, 68, 37-43
Computer simulations are a useful tool in the study of the adsorption of alkanes in zeolites, provided the zeolite–alkane interactions are described in an adequate manner. MFI-type zeolites are among the most frequently studied types of zeolite. Co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b97c7d2ef4d86ef627aaec4a2cfe195b
https://doi.org/10.1016/j.micromeso.2003.12.017
https://doi.org/10.1016/j.micromeso.2003.12.017
Autor:
Benoit Schnell, Merijn Schenk, Lucas L. van Benthem, Theo L. M. Maesen, Berend Smit, Sofia Calero, Martijn G. Verbeek, Thijs J. H. Vlugt
Publikováno v:
Journal of Catalysis. 214:88-99
Based on a comparison between measured and simulated adsorption properties, we demonstrate that a decrease in the Gibbs free energy of formation and adsorption—due to higher adsorption entropy—satisfactorily explains the selective production and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a3b8816a1e5ed0e4c25cd3f36fe16206
https://doi.org/10.1016/s0021-9517(03)00023-x
https://doi.org/10.1016/s0021-9517(03)00023-x
Autor:
Merijn Schenk, Thijs J. H. Vlugt
Publikováno v:
The journal of Physical Chemistry. B, 106, 12757-12763. American Chemical Society
Computer simulations of the adsorption of hydrocarbons in zeolites are usually performed using rigid zeolite frameworks. This allows for the use of grid interpolation techniques to compute the hydrocarbon−zeolite interaction very efficiently. In th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::586b572867cab5f5a876624792206e86
https://dare.uva.nl/personal/pure/en/publications/influence-of-framework-flexibility-on-the-adsorption-properties-of-hydrocarbons-in-the-zeolite-silicalite(e9b2a933-7836-42aa-95aa-558508408a7d).html
https://dare.uva.nl/personal/pure/en/publications/influence-of-framework-flexibility-on-the-adsorption-properties-of-hydrocarbons-in-the-zeolite-silicalite(e9b2a933-7836-42aa-95aa-558508408a7d).html
Publikováno v:
Angewandte Chemie. 113:758-761
Reference EPFL-ARTICLE-200563doi:10.1002/1521-3773(20010216)40:4 3.0.CO;2-T Record created on 2014-08-14, modified on 2017-05-12
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b07831643ff0abf3ecff6224d9af3d80
https://doi.org/10.1002/1521-3757(20010216)113:4<758::aid-ange7580>3.0.co
https://doi.org/10.1002/1521-3757(20010216)113:4<758::aid-ange7580>3.0.co
Publikováno v:
Langmuir, 17, 1558-1570. American Chemical Society
We discuss and develop an entropy-driven principle for separating isomers of alkanes in the five to seven carbon atom range by adsorption on silicalite-1. The normal alkanes are preferentially adsorbed because of configurational entropy effects; they
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::52fd44dad3a0866c19cf8ac75e31f5d7
https://doi.org/10.1021/la001189v
https://doi.org/10.1021/la001189v
Publikováno v:
Journal of Catalysis, 188, 403-412. Academic Press Inc.
Based on a comparison between simulated and measured adsorption properties, we demonstrate that both normal and mono-methylparaffins are able to fully enter the pores of TON-, MTT-, and AEL-type molecular sieves. This disproves the theory that mono-m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b72430b483b5656c3f8f9bb5967bdd15
https://hdl.handle.net/11245/1.163875
https://hdl.handle.net/11245/1.163875
Publikováno v:
Journal of Inclusion Phenomena and Macrocyclic Chemistry. 57:375-377
In this work, the relative free energies of binding individual members of a series of mono- and di-substituted benzenes to α-cyclodextrin in water have been estimated using the single step perturbation methodology (SSP). The computations involved we
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2f5cf55ac983d1fd2552d243f26621a5
https://doi.org/10.1007/s10847-006-9257-0
https://doi.org/10.1007/s10847-006-9257-0
Autor:
Chris Oostenbrink, Haibo Yu, Daniel Trzesniak, Markus Christen, Nico F. A. van der Vegt, Dirk Bakowies, Alice Glättli, Indira Chandrasekhar, Merijn Schenk, Daan P. Geerke, Philippe H. Hünenberger, Peter J. Gee, Mika A. Kastenholz, Riccardo Baron, Wilfred F. van Gunsteren, Xavier Daura
Publikováno v:
Angewandte Chemie International Edition in English, 45(25), 4064-92. John Wiley and Sons Ltd
van Gunsteren, W F, Bakowies, D, Baron, R, Chandrasekhar, I, Christen, M, Daura, X, Gee, P, Geerke, D P, Glattli, A, Hunenberger, P H, Kastenholz, M, Oostenbrink, C, Schenk, M, Trzesniak, D, van der Vegt, N F A & Yu, H B 2006, ' Biomolecular modeling: Goals, problems, perspectives ', Angewandte Chemie International Edition in English, vol. 45, no. 25, pp. 4064-92 . https://doi.org/10.1002/anie.200502655
van Gunsteren, W F, Bakowies, D, Baron, R, Chandrasekhar, I, Christen, M, Daura, X, Gee, P, Geerke, D P, Glattli, A, Hunenberger, P H, Kastenholz, M, Oostenbrink, C, Schenk, M, Trzesniak, D, van der Vegt, N F A & Yu, H B 2006, ' Biomolecular modeling: Goals, problems, perspectives ', Angewandte Chemie International Edition in English, vol. 45, no. 25, pp. 4064-92 . https://doi.org/10.1002/anie.200502655
Computation based on molecular models is playing an increasingly important role in biology, biological chemistry, and biophysics. Since only a very limited number of properties of biomolecular systems is actually accessible to measurement by experime
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0544603d650b3414c56f687e420c2060
https://research.vu.nl/en/publications/4b71ca6f-18cb-40d4-8c98-bda96e6a9a1e
https://research.vu.nl/en/publications/4b71ca6f-18cb-40d4-8c98-bda96e6a9a1e
Publikováno v:
Physical Chemistry Chemical Physics, 7(13), 2622-2628. Royal Society of Chemistry
A new force field for the simulation of the adsorption of cycloalkanes in nanoporous silica affords a significant improvement over any previously employed force field. The simulated isotherms reproduce the most salient features in the experimental is
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::19b2ab8addcb616d7a1fa0994fbec6e3
https://dare.uva.nl/personal/pure/en/publications/molecular-simulations-of-the-adsorption-of-cycloalkanes-in-mfitype-silica(f94ce6fe-f0ec-4fd2-a4c5-baef7cb11970).html
https://dare.uva.nl/personal/pure/en/publications/molecular-simulations-of-the-adsorption-of-cycloalkanes-in-mfitype-silica(f94ce6fe-f0ec-4fd2-a4c5-baef7cb11970).html