Zobrazeno 1 - 10
of 25
pro vyhledávání: '"Bastiaan van de Graaf"'
Publikováno v:
Journal of Molecular Catalysis A: Chemical. 134:79-88
The Electronegativity Equalization Method (EEM), developed by Mortier et al. [J.W. Mortier, S.K. Ghosh, S. Shankar, J. Am. Chem. Soc., 108 (1986) 4315; G.O.A. Janssens, B.G. Baekelandt, H. Toufar, W.J. Mortier, R.A. Schoonheydt, J. Phys. Chem., 99 (1
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4096fb607db9466fe30ae0fb4c815c18
https://doi.org/10.1016/s1381-1169(98)00024-7
https://doi.org/10.1016/s1381-1169(98)00024-7
Publikováno v:
Journal of Mass Spectrometry. 32:1253-1257
An algorithm is described to quantify the signals of components in GC/MS data. It is an extension of the backfolding algorithm described recently. [W. G. Pool, B. van de Graaf and J. W. de Leeuw, J. Mass. Spectrom. 31, 509 (1996); 32, 438 (1997)]. Th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7f538dfd41323784ae1417841c9eec92
https://doi.org/10.1002/(sici)1096-9888(199711)32:11<1253::aid-jms593>3.0.co
https://doi.org/10.1002/(sici)1096-9888(199711)32:11<1253::aid-jms593>3.0.co
Publikováno v:
Journal of Mass Spectrometry. 32:438-443
An algorithm is described that extracts pure mass spectra from gas chromatographic/mass spectrometric (GC/MS) data. It is based on backfolding, a method described previously to enhance chromatographic resolution in GC/MS data. The ability to extract
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0a71cf68c9b6b94b94681d9e818cc94e
https://doi.org/10.1002/(sici)1096-9888(199704)32:4<438::aid-jms499>3.0.co
https://doi.org/10.1002/(sici)1096-9888(199704)32:4<438::aid-jms499>3.0.co
Publikováno v:
Microporous Materials. 8:215-222
The interactions of the template ions TPA and TBA with the all-silica zeolite structure types MFI and MEL are studied by molecular mechanics calculations with complete structural relaxation of both the zeolite framework and the template ions. MFI as
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e013c124aae556d9b6f41e0bc4c2534a
https://doi.org/10.1016/s0927-6513(96)00072-7
https://doi.org/10.1016/s0927-6513(96)00072-7
Autor:
Jan M. A. Baas, Bastiaan van de Graaf, Adri C. T. van Duin, Jan W. de Leeuw, Trevor P. Bastow, Robert Alexander
Publikováno v:
Organic Geochemistry. 26:275-280
Evaluation of the relative stabilities of tetramethylnaphthalenes and dimethylphenanthrenes by means of molecular mechanics calculations allows one to predict the equilibrium mixture compositions for these groups of compounds. These equilibrium compo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b959078b273b8ea8907ee79948b4dc44
https://doi.org/10.1016/s0146-6380(97)00013-2
https://doi.org/10.1016/s0146-6380(97)00013-2
Publikováno v:
Journal of Mass Spectrometry. 31:509-516
Differential gas chromatography/mass spectrometry (GC/MS) results in both positive and negative differential mass spectra. The method enhances the chromatographic resolution and cleans up spectra. Although the method is effective with respect to slow
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ed9fcecdd54268cb105a67af5772a553
https://doi.org/10.1002/(sici)1096-9888(199605)31:5<509::aid-jms323>3.0.co
https://doi.org/10.1002/(sici)1096-9888(199605)31:5<509::aid-jms323>3.0.co
Autor:
Martin P. Koopmans, Bart Hollanders, Bastiaan van de Graaf, Adri C. T. van Duin, Jan W. de Leeuw, René J.A. Smits, Jaap S. Sinninghe Damsté, Jan M. A. Baas
Publikováno v:
Organic Geochemistry. 24:587-591
Application of molecular mechanics enabled calculation of the rotational barrier between the two atropisomers of 2,3,5′,6-tetramethyl-2′-(2-butyl)biphenyl. The calculated energy barrier, 149.4 kJ/mol, is in good agreement with the experimental va
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::265f66861e7599f2b2fcef9997c14f35
https://doi.org/10.1016/0146-6380(96)00069-1
https://doi.org/10.1016/0146-6380(96)00069-1
Publikováno v:
Organic Geochemistry. 24:473-493
Laboratory experiments concerning the acid catalyzed isomerization of 5α-cholest-7-ene have provided information on the diagenetic routes for this compound (Peakman and Maxwell, 1988b). Repeating these experiments with varying concentrations of trif
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e21e4942989a168fd25230059a082b01
https://doi.org/10.1016/0146-6380(96)00050-2
https://doi.org/10.1016/0146-6380(96)00050-2
Publikováno v:
Computers & Chemistry. 16:295-301
An algorithm was developed to simulate GC-MS data. The simulated data allow for the evaluation of mathematical deconvolution methods for coeluting compounds and for the optimization of instrumental parameters. The simulation was validated by comparis
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::471c6974913205fc09daac079137f2af
https://doi.org/10.1016/0097-8485(92)80049-6
https://doi.org/10.1016/0097-8485(92)80049-6
Publikováno v:
Collection of Czechoslovak Chemical Communications. 57:675-680
The effect of the adsorption of p-xylene on the all-silica MFI-structure is simulated with our molecular mechanics model. From experimental measurements it is known that the symmetry of the framework changes from monoclinic (space group P21/n.1.1.) t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e0bd1c2456c300633c5e25829ed7038a
https://doi.org/10.1135/cccc19920675
https://doi.org/10.1135/cccc19920675