Spin-polarized reactivity indices from density functional theory: theory and applications

Frank De Proft; Eduardo Chamorro; P. Pérez; M. Duque; Freija De Vleeschouwer; Paul Geerlings

Spin-polarized reactivity indices from density functional theory: theory and applications

Frank De Proft, Eduardo Chamorro, P. Pérez, M. Duque, Freija De Vleeschouwer, Paul Geerlings

Onderzoeksoutput: Chapter › Research › peer review

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Density functional theory (DFT) is a very popular and widely used methodology to investigate the electronic structure of many chemical systems having a variety of complexities.1–7 This theory uses the electron density function ρ(r) as the basic quantity from which all atomic and molecular properties...

Originele taal-2	English
Titel	Chemical Modelling: Applications and Theory
Redacteuren	Michael Springborg
Uitgeverij	Royal Society of Chemistry
Pagina's	63-111
Aantal pagina's	49
Volume	6
ISBN van elektronische versie	978-1-84755-972-2
ISBN van geprinte versie	978-1-84755-881-7
Status	Published - 2009

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title = "Spin-polarized reactivity indices from density functional theory: theory and applications",

abstract = "Density functional theory (DFT) is a very popular and widely used methodology to investigate the electronic structure of many chemical systems having a variety of complexities.1–7 This theory uses the electron density function ρ(r) as the basic quantity from which all atomic and molecular properties...",

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AU - De Proft, Frank

AU - Chamorro, Eduardo

AU - Pérez, P.

AU - Duque, M.

AU - De Vleeschouwer, Freija

AU - Geerlings, Paul

PY - 2009

Y1 - 2009

N2 - Density functional theory (DFT) is a very popular and widely used methodology to investigate the electronic structure of many chemical systems having a variety of complexities.1–7 This theory uses the electron density function ρ(r) as the basic quantity from which all atomic and molecular properties...

AB - Density functional theory (DFT) is a very popular and widely used methodology to investigate the electronic structure of many chemical systems having a variety of complexities.1–7 This theory uses the electron density function ρ(r) as the basic quantity from which all atomic and molecular properties...

KW - Spin Polarized Reactivity Indices

M3 - Chapter

SN - 978-1-84755-881-7

VL - 6

SP - 63

EP - 111

BT - Chemical Modelling: Applications and Theory

A2 - Springborg, Michael

PB - Royal Society of Chemistry

ER -

Spin-polarized reactivity indices from density functional theory: theory and applications

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