Number of the records: 1
Microscopic Density Functional Theory for Dendrimers
- 1.
SYSNO ASEP 0355053 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Microscopic Density Functional Theory for Dendrimers Author(s) Malijevský, Alexandr (UCHP-M) RID, ORCID, SAI Source Title Physical Review E. - : American Physical Society - ISSN 1539-3755
Roč. 80, č. 4 (2009), 042801-1-4Number of pages 4 s. Language eng - English Country US - United States Keywords density functional theory ; intermolecular forces ; perturbation theory Subject RIV CF - Physical ; Theoretical Chemistry CEZ AV0Z40720504 - UCHP-M (2005-2011) UT WOS 000271350400120 DOI 10.1103/PhysRevE.80.042801 Annotation Density functional theory for a simple model of dendrimers is proposed. The theory is based on fundamental measure theory, which accounts for the hard-sphere repulsion of the segments and on the Wertheim first-order perturbation theory for the correlations due to connectivity. Set of the recurrence formulas for the ideal chain contribution involving simple integrals is derived. By using perturbation theory dispersion forces can be easily included. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2011
Number of the records: 1