Ab initioHartree-Fock modelling of zeolites: application to silico-chabazite-Reference-Cited by-同舟云学术

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Ab initioHartree-Fock modelling of zeolites: application to silico-chabazite

Published:1993-04-01 Issue:3 Volume:1 Page:297-306
ISSN:0965-0393
Container-title:Modelling and Simulation in Materials Science and Engineering
language:
Short-container-title:Modelling Simul. Mater. Sci. Eng.

Author:

Aprà E,Dovesi R,Freyria-Fava C,Pisani C,Roetti C,Saunders V R

Publisher

IOP Publishing

Subject

Computer Science Applications,Mechanics of Materials,Condensed Matter Physics,General Materials Science,Modeling and Simulation

Reference31 articles.

1. Lattice dynamics of zeolitic silica polymorphs

2. Molecular models in ab initio studies of solids and surfaces: from ionic crystals and semiconductors to catalysts

3. Brønsted sites in zeolitic catalysts. An ab initio study of local geometries and of the barrier for proton jumps between neighbouring sites

4. Quantum-chemical model calculations on the acidic site of zeolites including Madelung-potential effects

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2. Distributed Atomic Multipole Moments for Solving Problems of Computational Chemistry;Russian Journal of Physical Chemistry A;2019-09-24

3. Predicting partial atomic charges in siliceous zeolites;Microporous and Mesoporous Materials;2019-03

4. Crystal structure and chemical composition of compounds with CHA type zeolite frameworks;Microporous and other Framework Materials with Zeolite-Type Structures;2017

5. Electronic Structure of Zn+-Modified Zeolite: A Density Functional Theory Study of Ferrierite;The Journal of Physical Chemistry C;2016-03-16

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