(Q59464647)

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A new three-layer hybrid method (LSCF/MM/Madelung) devoted to the study of chemical reactivity in zeolites. Preliminary results

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title

A new three-layer hybrid method (LSCF/MM/Madelung) devoted to the study of chemical reactivity in zeolites. Preliminary results (English)

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N Ferré

1

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author name string

X Assfeld

series ordinal

2

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publication date

August 2003

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published in

Computational and Theoretical Chemistry

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volume

632

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issue

1-3

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page(s)

83-90

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cites work

Structure and Dynamics of Zeolites Investigated by Molecular Dynamics

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

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Density Functional Theory Study of Proton Mobility in Zeolites: Proton Migration and Hydrogen Exchange in ZSM-5

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Comparison of embedded cluster models to study zeolite catalysis: Proton transfer reactions in acidic chabazite

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Specific force field parameters determination for the hybrid ab initio QM/MM LSCF method.

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Application of the local self-consistent-field method to core-ionized and core-excited molecules, polymers, and proteins: True orthogonality between ground and excited states

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A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

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DREIDING: a generic force field for molecular simulations

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UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations

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Approximate electrostatic interaction operator for QM/MM calculations

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Density-functional exchange-energy approximation with correct asymptotic behavior

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Generalized gradient approximation for the exchange-correlation hole of a many-electron system

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Zeolite Structure and Reactivity by Combined Quantum-Chemical−Classical Calculations

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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set

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Comparison of a combined quantum mechanics/interatomic potential function approach with its periodic quantum-mechanical limit: Proton siting and ammonia adsorption in zeolite chabazite

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7 January 2021

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Identifiers

DOI

10.1016/S0166-1280(03)00290-2

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(Q59464647)

A new three-layer hybrid method (LSCF/MM/Madelung) devoted to the study of chemical reactivity in zeolites. Preliminary results

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