Výsledky vyhledávání - "D. J. Vanderveken"

Molecular Modeling and Molecular Graphics of Sorbates in Molecular Sieves

Autor: Eric G. Derouane, Daniel P. Vercauteren, D. J. Vanderveken, Clive M. Freeman, J. A. Horsley, Laurence Leherte

Publikováno v: Elementary Reaction Steps in Heterogeneous Catalysis ISBN: 9789401047418

This contribution demonstrates the usefulness of molecular graphics, molecular mechanics, and molecular dynamics in the study of the structural, thermodynamic, and transport properties of different sorbates within various molecular sieves. Five signi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::3d9cca1e669e45d3d1a8675ebc819fe3
https://doi.org/10.1007/978-94-011-1693-0_24

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Molecular graphics applied to the investigations of sorbates in zeolites

Autor: D. J. Vanderveken, Laurence Leherte, Daniel P. Vercauteren, Eric G. Derouane

This contribution provides an introduction to the applications of computer graphics tools to the study of the structural, thermodynamic, and transport properties of different zeolites. After a very short description of the functionalities of our grap

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::826a2604c1775a4c07af420ef9d2395f
https://doi.org/10.1016/b978-0-444-89778-7.50032-3

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A Theoretical View and Approach to the Physics and Chemistry of Zeolites and Molecular Sieves

Autor: Eric G. Derouane, Jean-Marie André, D. J. Vanderveken, Joseph G. Fripiat, Daniel P. Vercauteren, Laurence Leherte, P. Galet

Publikováno v: Theoretical Aspects of Heterogeneous Catalysis ISBN: 9789401098847

The understanding and modeling of catalysts and catalytic behavior at the molecular level can benefit from accurate and significant quantum chemical calculations or molecular statistics and dynamic simulations or all three procedures. Although theory

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::acdd8ddcc707dfa2f308b2f9b6be9b37
https://doi.org/10.1007/978-94-010-9882-3_1

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LCAO Ab Initio Band Structure Calculations for Polymers

Autor: J. L. Brédast, D. J. Vanderveken, Joseph G. Fripiat, Joseph Delhalle, Daniel P. Vercauteren, Jean-Marie André

Publikováno v: Modern Techniques in Computational Chemistry: MOTECC™-90 ISBN: 9789401074957
Modern Techniques in Computational Chemistry: MOTECC™-90

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::3f67b6b2956e0a13b408b2227a0dce11
https://doi.org/10.1007/978-94-009-2219-8_15

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