About: On the optimization of the DF-SAPT-DFT interaction energies of hydrogen-bonded systems

Facets (new session)
Description
Metadata
Settings
- owl:sameAs
- Inference Rule:

About: On the optimization of the DF-SAPT-DFT interaction energies of hydrogen-bonded systems Goto Sponge NotDistinct Permalink

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The DF-SAPT-DFT interaction energies of 15 hydrogen-bonded systems were confronted with their supermolecular counterparts obtained by combining the RI-MP2/CBS and CCSD(T)/aug-cc-pVDZ results. The former were assumed to approach the CBS limit by the power law, whose exponent was estimated by fitting the two sets of interaction energies in the least-squares sense. The DF-SAPT-DFT interaction energies of 15 hydrogen-bonded systems were confronted with their supermolecular counterparts obtained by combining the RI-MP2/CBS and CCSD(T)/aug-cc-pVDZ results. The former were assumed to approach the CBS limit by the power law, whose exponent was estimated by fitting the two sets of interaction energies in the least-squares sense. (en)
Title	On the optimization of the DF-SAPT-DFT interaction energies of hydrogen-bonded systems On the optimization of the DF-SAPT-DFT interaction energies of hydrogen-bonded systems (en)
skos:prefLabel	On the optimization of the DF-SAPT-DFT interaction energies of hydrogen-bonded systems On the optimization of the DF-SAPT-DFT interaction energies of hydrogen-bonded systems (en)
skos:notation	RIV/61389013:_____/09:00329037!RIV10-MSM-61389013
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(2B08021), P(IAA400500602), Z(AV0Z40500505)
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Czernek, Jiří
http://linked.open.../riv/druhVysledku	D - Článek ve sborníku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav makromolekulární chemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	331559
http://linked.open...ai/riv/idVysledku	RIV/61389013:_____/09:00329037
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	optimization; ab initio; DFT; interaction energy (en)
http://linked.open.../riv/klicoveSlovo	ab initio optimization DFT interaction energy
http://linked.open...ontrolniKodProRIV	[02D666E3F082]
http://linked.open...v/mistoKonaniAkce	Budapest
http://linked.open...i/riv/mistoVydani	Budapest
http://linked.open...i/riv/nazevZdroje	Proceedings of the 5th WSEAS International Symposium on Simulation, Modelling and Optimization
http://linked.open...in/vavai/riv/obor	CD
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	1 (xsd:int)
http://linked.open...vavai/riv/projekt	Development and application of solid-state NMR techniques to measure dipolar couplings - determination of three-dimensional structure and amplitude of internal motions in microcrystalline and highly organized self-assembled polymer systems. NMR crystallography of active pharmaceuticals ingredients for industrial applications
http://linked.open...UplatneniVysledku	2009
http://linked.open...iv/tvurceVysledku	Czernek, Jiří
http://linked.open...vavai/riv/typAkce	WRD - Světová
http://linked.open...ain/vavai/riv/wos	000273246400042
http://linked.open.../riv/zahajeniAkce	2009-09-03 (xsd:date)
http://linked.open...n/vavai/riv/zamer	Progresivní makromolekulární materiály a supramolekulární systémy: syntéza a studium vlastností, jevů a možností využití pro speciální aplikace a moderní technologie
number of pages	5 (xsd:int)
http://purl.org/ne...btex#hasPublisher	World Scientific and Engineering Academy and Society
https://schema.org/isbn	978-960-474-113-7

Faceted Search & Find service v1.16.118 as of Jun 21 2024

Alternative Linked Data Documents: ODE Content Formats:

RDF

ODATA

Microdata

About

OpenLink Virtuoso version 07.20.3240 as of Jun 21 2024, on Linux (x86_64-pc-linux-gnu), Single-Server Edition (126 GB total memory, 58 GB memory in use)
Data on this page belongs to its respective rights holders.
Virtuoso Faceted Browser Copyright © 2009-2024 OpenLink Software