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

Research output: Chapter in Book/Report/Conference proceeding › Chapter › Research › peer-review

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...

Original language	English
Title of host publication	Chemical Modelling: Applications and Theory
Editors	Michael Springborg
Publisher	Royal Society of Chemistry
Pages	63-111
Number of pages <span style="color:red"p> <font size="1.5"> ✽ </span> </font>	49
Volume	6
ISBN (Electronic)	978-1-84755-972-2
ISBN (Print)	978-1-84755-881-7
Publication status	Published - 2009

Keywords

Spin Polarized Reactivity Indices

Cite this

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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...",

keywords = "Spin Polarized Reactivity Indices",

author = "{De Proft}, Frank and Eduardo Chamorro and P. P{\'e}rez and M. Duque and {De Vleeschouwer}, Freija and Paul Geerlings",

year = "2009",

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isbn = "978-1-84755-881-7",

volume = "6",

pages = "63--111",

editor = "Michael Springborg",

booktitle = "Chemical Modelling: Applications and Theory",

publisher = "Royal Society of Chemistry",

address = "United Kingdom",

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Spin-polarized reactivity indices from density functional theory: theory and applications. / De Proft, Frank; Chamorro, Eduardo; Pérez, P.; Duque, M.; De Vleeschouwer, Freija ; Geerlings, Paul.

Chemical Modelling: Applications and Theory. ed. / Michael Springborg. Vol. 6 Royal Society of Chemistry, 2009. p. 63-111.

Research output: Chapter in Book/Report/Conference proceeding › Chapter › Research › peer-review

TY - CHAP

T1 - Spin-polarized reactivity indices from density functional theory: theory and applications

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

Abstract

Keywords

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