Results 21 to 30 of about 36,786 (128)

Non conventional screening of the Coulomb interaction in low dimensional and finite size system [PDF]

, 1998
We study the screening of the Coulomb interaction in non polar systems by polarizable atoms. We show that in low dimensions and small finite size systems this screening deviates strongly from that conventionally assumed.
G. A Sawatzky, Hesper R., J. van den Brink, Keldysh L. V., Silinsh E. A., Van Den Brink J.   +5 more
core   +6 more sources

Intermolecular Interactions in Molecular Organic Crystals upon Relaxation of Lattice Parameters [PDF]

, 2019
Crystal structure prediction is based on the assumption that the most thermodynamically stable structure will crystallize first. The existence of other structures such as polymorphs or from counterenantiomers requires an accurate calculation of the ...
Heimsaat, M., Stein, M.
core   +2 more sources

Aqua(2,6-dihydroxybenzoato-κO1)bis(1,10-phenanthroline-κ2N,N′)manganese(II) 2,6-dihydroxybenzoate hemihydrate

Acta Crystallographica Section E, 2012
In the complex cation of the title compound, [Mn(C7H5O4)(C12H8N2)2(H2O)](C7H5O4)·0.5H2O, the MnII atom has a six-coordinate octahedral environment defined by one carboxylate O atom belonging to a 2,6-dihydroxybenzoate (DHB) ligand, four N atoms ...
Quanwei Li, Li He, Hongxiao Jin
doaj   +1 more source

1-{[4′-(1H-1,2,4-Triazol-2-ium-1-ylmethyl)biphenyl-4-yl]methyl}-1H-1,2,4-triazol-2-ium bis(3-carboxy-5-iodobenzoate)–5-iodobenzene-3,5-dicarboxylic acid–water (1/2/2)

Acta Crystallographica Section E, 2012
The neutral carboxylic acid molecule and the carboxylate anion in the title compound, C18H18N62+·2C8H4IO4−·2C8H5IO4·2H2O, are both nearly planar (r.m.s. deviations = 0.034 and 0.045 Å, respectively).
Seik Weng Ng, Kou-Lin Zhang, Ye Deng
doaj   +1 more source

Poly[[(μ4-benzene-1,3,5-tricarboxylato-κ4O1:O1′:O2:O3)bis(2,2-bipyridine-κ2N,N′)(μ2-hydroxido)dicopper(II)] trihydrate]

Acta Crystallographica Section E, 2014
In the title two-dimensional coordination polymer, {[Cu2(C9H3O6)(OH)(C10H8N2)2]·3H2O}n, each of the two independent CuII atoms is coordinated by a bridging OH group, two O atoms from two benzene-1,3,5-tricarboxylate (L) ligands and two N atoms from a 2,2-
Mohamed N. El-kaheli, Ramadan M. El-mehdawi, Ramadan G. Abuhmaiera, Mufida M. Ben Younes, Fathia A. Treish, Annalisa Guerri, Carla Bazzicalupi   +6 more
doaj   +1 more source

Rings sliding on a honeycomb network: Adsorption contours, interactions, and assembly of benzene on Cu(111)

, 2009
Using a van der Waals density functional (vdW-DF) [Phys. Rev. Lett. 92, 246401 (2004)], we perform ab initio calculations for the adsorption energy of benzene (Bz) on Cu(111) as a function of lateral position and height. We find that the vdW-DF inclusion
Berland, K., Einstein, T. L., Hyldgaard, P.   +2 more
core   +1 more source

Poly[[hexaaquabis(μ3-benzene-1,3,5-tricarboxylato-κ3O1:O3:O5)bis(5,5′-dimethyl-2,2′-bipyridine-κ2N,N′)trizinc] hexahydrate]

Acta Crystallographica Section E, 2011
In the title compound, {[Zn3(C9H3O6)2(C12H12N2)2(H2O)6]·6H2O}n, one ZnII atom, lying on an inversion center, is six-coordinated by two O atoms from two benzene-1,3,5-tricarboxylate (btc) ligands and four water molecules in a distorted octahedral
Wen-Wen Shan, Han-Lin Xiong, Chong-Zhen Mei   +2 more
doaj   +1 more source

Adsorption behavior of conjugated {C}3-oligomers on Si(100) and HOPG surfaces

, 2012
A pi-conjugated {C}3h-oligomer involving three dithienylethylene branches bridged at the meta positions of a central benzenic core has been synthesized and deposited either on the Si(100) surface or on the HOPG surface.
Delerue, Christophe, Grandidier, Bruno, Krzeminski, Christophe, Mahieu, G., Martineau, C., Roncali, Jean, Stiévenard, Didier   +6 more
core   +1 more source

[2-(2,2′:4′,2′′-Terpyridin-6′-yl-κ2N1,N1′)benzoato-κO]manganese(II) trihydrate

Acta Crystallographica Section E, 2013
In the title complex, [Mn(C22H14N3O2)2]·3H2O, the MnII ion is coordinated by two N,N′,O-tridentate 2-(2,2′:4′,2′′-terpyridin-6′-yl-κ2N1,N1′)benzoate ligands in a distorted cis-MnO2N4 octahedral geometry.
Xinzheng Liu
doaj   +1 more source

catena-Poly[[[diaqua(1,3-benzimidazole-κN3)manganese(II)]-μ-benzene-1,3-dicarboxylato-κ3O1,O1′:O3] dihydrate]

Acta Crystallographica Section E, 2011
In the polymeric title complex, {[Mn(C8H4O4)(C7H6N2)(H2O)2]·2H2O}n, the MnII cation is coordinated by two benzenedicarboxylate anions, one benzimidazole ligand and two water molecules in a distorted MnNO5 octahedral geometry.
Xiao-Hui Wang
doaj   +1 more source