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Decomposition of molecular properties
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1763-9383
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.ORCID iD: 0000-0001-8571-1458
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-9123-8174
2019 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 21, no 5, p. 2251-2270Article in journal (Refereed) Published
Abstract [en]

We review recent work on property decomposition techniques using quantum emical methods and discuss some topical applications in terms of antum mechanics-molecular mechanics calculations and the constructing properties of large molecules and clusters. Starting out from the -called LoProp decomposition scheme [Gagliardi et al., J. Chem. Phys., 04, 121, 4994] for extracting atomic and inter-atomic contributions to lecular properties we show how this method can be generalized to calized frequency-dependent polarizabilities, to localized perpolarizabilities and to localized dispersion coefficients. Some plications of the generalized decomposition technique are reviewed - lculations of frequency-dependent polarizabilities, Rayleigh attering of large clusters, and calculations of hyperpolarizabilities proteins.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2019. Vol. 21, no 5, p. 2251-2270
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-248360DOI: 10.1039/c8cp04340jISI: 000461667900003PubMedID: 30663732Scopus ID: 2-s2.0-85060820802OAI: oai:DiVA.org:kth-248360DiVA, id: diva2:1302660
Note

QC 20190405

Available from: 2019-04-05 Created: 2019-04-05 Last updated: 2019-04-05Bibliographically approved

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Ågren, HansHarczuk, IgnatVahtras, Olav

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