Distributed multipole analyses of zeolite and aluminophosphate frameworks calculated with a periodic Hartree-Fock Scheme

Leherte, Laurence (PI)
Vercauteren, Daniel (PI)
Larin, Alexander (Researcher)

Project: Research

5 Article

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Article
Approximation of the Mulliken-type charges for the oxygen atoms of all-siliceous zeolites
Larin, A. V., Leherte, L. & Vercauteren, D. P., 24 Apr 1998, In: Chemical Physics Letters. 287, 1-2, p. 169-177 9 p.
Research output: Contribution to journal › Article › peer-review
Confinement in Molecular Sieves: The Pioneering Physical Concepts
Lucas, A., Derycke, I., Lambin, P., Vigneron, J-P., Leherte, L., Elanany, M., Andre, J-M., Larin, A. & Vercauteren, D., 15 Jun 2009, In: Journal of Molecular Catalysis A: Chemical. 305, 1-2, p. 16-23 8 p.
Research output: Contribution to journal › Article › peer-review
Interaction Between Probe Molecules and Zeolites. Part I: Pair-Wise Addition Scheme Applied to the Calculation of the Interaction Energy of CO and N2 Adsorbed in Na4Ca4A
Larin, A., Leherte, L. & Vercauteren, D., 1 Jan 2002, In: Physical Chemistry Chemical Physics. 4, p. 2416-2423 8 p.
Research output: Contribution to journal › Article › peer-review
Linear dependence of the interaction energy on intramolecular distance for adsorbed or clustered diatomic molecules
Larin, A., Leherte, L., Vercauteren, D. P. & Trubnikov, D. N., 20 Sept 2000, In: Molecular physics. 98, 18, p. 1433-1439 7 p.
Research output: Contribution to journal › Article › peer-review
Theoretical estimation of the vibrational perturbation of the molecular properties of hydrogen adsorbed within a zeolite a framework
Larin, A. V., Jousse, F., Leherte, L. & Vercauteren, D. P., 8 Aug 1997, In: Chemical Physics Letters. 274, p. 345-353 9 p.
Research output: Contribution to journal › Article › peer-review