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Statements

Subject Item
n2:RIV%2F68081707%3A_____%2F10%3A00373424%21RIV12-MSM-68081707
rdf:type
skos:Concept n19:Vysledek
dcterms:description
We have performed reference quantum-chemical calculations for about 130 structures of adenine dimers in stacked conformations, with special attention given to dimers that are either vertically compressed (parallel structures) or contain close interatomic contacts (non-parallel structures). We have performed reference quantum-chemical calculations for about 130 structures of adenine dimers in stacked conformations, with special attention given to dimers that are either vertically compressed (parallel structures) or contain close interatomic contacts (non-parallel structures).
dcterms:title
Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions
skos:prefLabel
Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions
skos:notation
RIV/68081707:_____/10:00373424!RIV12-MSM-68081707
n4:aktivita
n5:Z n5:P
n4:aktivity
P(GA203/09/1476), P(IAA400040802), P(LC06030), P(LC512), Z(AV0Z50040507), Z(AV0Z50040702), Z(MSM0021622413), Z(MSM6198959216)
n4:cisloPeriodika
14
n4:dodaniDat
n12:2012
n4:domaciTvurceVysledku
Morgado, Claudio A. n17:3223779
n4:druhVysledku
n15:J
n4:duvernostUdaju
n18:S
n4:entitaPredkladatele
n11:predkladatel
n4:idSjednocenehoVysledku
284324
n4:idVysledku
RIV/68081707:_____/10:00373424
n4:jazykVysledku
n9:eng
n4:klicovaSlova
quantum chemistry; stacking; force field
n4:klicoveSlovo
n10:stacking n10:force%20field n10:quantum%20chemistry
n4:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n4:kontrolniKodProRIV
[584A799BB8F9]
n4:nazevZdroje
Physical Chemistry Chemical Physics
n4:obor
n14:BO
n4:pocetDomacichTvurcuVysledku
2
n4:pocetTvurcuVysledku
5
n4:projekt
n8:GA203%2F09%2F1476 n8:IAA400040802 n8:LC06030 n8:LC512
n4:rokUplatneniVysledku
n12:2010
n4:svazekPeriodika
12
n4:tvurceVysledku
Hobza, P. Jurečka, P. Svozil, D. Morgado, Claudio A. Šponer, Jiří
n4:wos
000275938200021
n4:zamer
n6:AV0Z50040507 n6:MSM0021622413 n6:MSM6198959216 n6:AV0Z50040702
s:issn
1463-9076
s:numberOfPages
13
n16:doi
10.1039/b924461a