Endre søk
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
The Molecular Surface Property Approach: A Guide to Chemical Interactions in Chemistry, Medicine, and Material Science
KTH, Skolan för kemi, bioteknologi och hälsa (CBH), Kemi, Tillämpad fysikalisk kemi.ORCID-id: 0000-0003-2673-075X
Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, SE-10691 Stockholm, Sweden..
2019 (engelsk)Inngår i: ADVANCED THEORY AND SIMULATIONS, ISSN 2513-0390, Vol. 2, nr 1, artikkel-id 1800149Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

The current status of the molecular surface property approach (MSPA) and its application for analysis and prediction of intermolecular interactions, including chemical reactivity, are reviewed. The MSPA allows for identification and characterization of all potential interaction sites of a molecule or nanoparticle by the computation of one or more molecular properties on an electronic isodensity surface. A wide range of interactions can be analyzed by three properties, which are well-defined within Kohn-Sham density functional theory. These are the electrostatic potential, the average local ionization energy, and the local electron attachment energy. The latter two do not only reflect the electrostatic contribution to a chemical interaction, but also the contributions from polarization and charge transfer. It is demonstrated that the MSPA has a high predictive capacity for non-covalent interactions, for example, hydrogen and halogen bonding, as well as organic substitution and addition reactions. The latter results open u p applications within drug design and medicinal chemistry. The application of MSPA has recently been extended to nanoparticles and extended surfaces of metals and metal oxides. In particular, nanostructural effects on the catalytic properties of noble metals are rationalized. The potential for using MSPA in rational design of heterogeneous catalysts is discussed.

sted, utgiver, år, opplag, sider
WILEY-V C H VERLAG GMBH , 2019. Vol. 2, nr 1, artikkel-id 1800149
Emneord [en]
average local ionization energy, electrostatic potential, heterogeneous catalysis, local electron attachment energy, regium bonding
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-242182DOI: 10.1002/adts.201800149ISI: 000455107500016OAI: oai:DiVA.org:kth-242182DiVA, id: diva2:1283203
Merknad

QC 20190128

Tilgjengelig fra: 2019-01-28 Laget: 2019-01-28 Sist oppdatert: 2019-04-29bibliografisk kontrollert

Open Access i DiVA

fulltext(3157 kB)26 nedlastinger
Filinformasjon
Fil FULLTEXT01.pdfFilstørrelse 3157 kBChecksum SHA-512
4a9e8a6684aa3aaed72e29d567530d1a9f7d6fa41e79a9f91044ea99ba6ec4651233fa4b027013608c2460d917e29f222938f1ca1a55b7e32df3c173d9c5e46f
Type fulltextMimetype application/pdf

Andre lenker

Forlagets fulltekst

Personposter BETA

Brinck, Tore

Søk i DiVA

Av forfatter/redaktør
Brinck, Tore
Av organisasjonen

Søk utenfor DiVA

GoogleGoogle Scholar
Totalt: 26 nedlastinger
Antall nedlastinger er summen av alle nedlastinger av alle fulltekster. Det kan for eksempel være tidligere versjoner som er ikke lenger tilgjengelige

doi
urn-nbn

Altmetric

doi
urn-nbn
Totalt: 140 treff
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf