Works matching IS 20532296 AND DT 2014 AND VI 70 AND IP 2

Results: 27

Developing an approach for first-principles catalyst design: application to carbon-capture catalysis.
Published in:
Acta Crystallographica Section C: Structural Chemistry, 2014, v. 70, n. 2, p. 123, doi. 10.1107/S2053229613027666
By:
- Kulik, Heather J.;
- Wong, Sergio E.;
- Baker, Sarah E.;
- Valdez, Carlos A.;
- Satcher, Joe H.;
- Aines, Roger D.;
- Lightstone, Felice C.
Publication type:
Article
Hirshfeld surface analysis of the 1,1′-(ethane-1,2-diyl)dipyridinium dication in two new salts: perchlorate and peroxodisulfate.
Published in:
Acta Crystallographica Section C: Structural Chemistry, 2014, v. 70, n. 2, p. 230, doi. 10.1107/S2053229614000576
By:
- Gholizadeh, Mostafa;
- Pourayoubi, Mehrdad;
- Farimaneh, Masoumeh;
- Tarahhomi, Atekeh;
- Dušek, Michal;
- Eigner, Václav
Publication type:
Article
Crystal structure prediction and hydrogen-bond symmetrization of solid hydrazine under high pressure: a first-principles study.
Published in:
Acta Crystallographica Section C: Structural Chemistry, 2014, v. 70, n. 2, p. 112, doi. 10.1107/S2053229613032324
By:
- Zhang, Hua-Di;
- Zheng, Song-Kuan;
- Jin, Xi-Lian;
- Jiang, Shu-Qing;
- He, Zhi;
- Liu, Bing-Bing;
- Cui, Tian
Publication type:
Article
Comparison of N-(3,4,5-trimethoxybenzylidene)naphthalen-1-amine and its reduction product N-(3,4,5-trimethoxybenzyl)naphthalen-1-amine.
Published in:
Acta Crystallographica Section C: Structural Chemistry, 2014, v. 70, n. 2, p. 210, doi. 10.1107/S2053229613034839
By:
- Garay, Alexander;
- Abonía, Rodrigo;
- Cobo, Justo;
- Glidewell, Christopher
Publication type:
Article
A novel three-dimensional ZnII coordination polymer with 1,3,5-tris(imidazol-1-ylmethyl)benzene and cyclohexane-1,3,5-tricarboxylate ligands.
Published in:
Acta Crystallographica Section C: Structural Chemistry, 2014, v. 70, n. 2, p. 189, doi. 10.1107/S2053229613034347
By:
- Zhong, Kai-Long
Publication type:
Article
A two-dimensional bilayered CdII coordination polymer with a three-dimensional supramolecular architecture incorporating 1,2-bis(pyridin-4-yl)ethene and 2,2′-(diazenediyl)dibenzoic acid.
Published in:
Acta Crystallographica Section C: Structural Chemistry, 2014, v. 70, n. 2, p. 178, doi. 10.1107/S2053229613034591
By:
- Liu, Lei-Lei;
- Zhou, Yan;
- Li, Ping;
- Tian, Jiang-Ya
Publication type:
Article
A two-dimensional hydrogen-bonded water layer in the structure of a cobalt(III) cubane complex.
Published in:
Acta Crystallographica Section C: Structural Chemistry, 2014, v. 70, n. 2, p. 198, doi. 10.1107/S2053229614001107
By:
- Qi, Ji;
- Zhai, Xiang-Sheng;
- Zhu, Hong-Lin;
- Lin, Jian-Li
Publication type:
Article
KNi0.93FeII0.07FeIII(PO4)2: a new type of structure for a compound of composition MI MII MIII(PO4)2.
Published in:
Acta Crystallographica Section C: Structural Chemistry, 2014, v. 70, n. 2, p. 160, doi. 10.1107/S2053229614000679
By:
- Strutynska, Nataliya Yu.;
- Zatovsky, Igor V.;
- Baumer, Vyacheslav N.;
- Ogorodnyk, Ivan V.;
- Slobodyanik, Nikolay S.
Publication type:
Article
Computational materials discovery: the case of the W-B system.
Published in:
Acta Crystallographica Section C: Structural Chemistry, 2014, v. 70, n. 2, p. 85, doi. 10.1107/S2053229613027551
By:
- Cheng, Xi-Yue;
- Chen, Xing-Qiu;
- Li, Dian-Zhong;
- Li, Yi-Yi
Publication type:
Article
Investigation of real materials with strong electronic correlations by the LDA+DMFT method.
Published in:
Acta Crystallographica Section C: Structural Chemistry, 2014, v. 70, n. 2, p. 137, doi. 10.1107/S2053229613032312
By:
- Anisimov, V. I.;
- Lukoyanov, A. V.
Publication type:
Article
Bis{2-[(3,5-diphenyl-1 H-pyrrol-2-ylidene-κ N)amino]-3,5-diphenylpyrrol-1-ido-κ N}palladium(II): a homoleptic four-coordinate tetraphenylazadipyrromethene complex of palladium.
Published in:
Acta Crystallographica Section C: Structural Chemistry, 2014, v. 70, n. 2, p. 165, doi. 10.1107/S2053229614000084
By:
- Jones, Roderick C.;
- Müller-Bunz, Helge;
- Evans, Paul;
- O'Shea, Donal F.
Publication type:
Article
( E)-1-[(5-Chloro-3-methyl-1-phenyl-1 H-pyrazol-4-yl)methylidene]-2-phenylhydrazine: sheets built from π-stacked hydrogen-bonded chains.
Published in:
Acta Crystallographica Section C: Structural Chemistry, 2014, v. 70, n. 2, p. 216, doi. 10.1107/S2053229614000680
By:
- Trilleras, Jorge;
- Utria, Michael;
- Cobo, Justo;
- Glidewell, Christopher
Publication type:
Article
Photochemical dimerization of a fluorinated dibenzylideneacetone in chloroform solution.
Published in:
Acta Crystallographica Section C: Structural Chemistry, 2014, v. 70, n. 2, p. 202, doi. 10.1107/S2053229613034232
By:
- Schwarzer, Anke;
- Weber, Edwin
Publication type:
Article
Supramolecular association in proton-transfer adducts containing benzamidinium cations. III. Three molecular salts of 3-methoxy-, 4-methoxy- and 3,4,5-trimethoxybenzoates with benzamidine.
Published in:
Acta Crystallographica Section C: Structural Chemistry, 2014, v. 70, n. 2, p. 225, doi. 10.1107/S2053229614001090
By:
- Portalone, Gustavo
Publication type:
Article
Manipulating topological phase transition by strain.
Published in:
Acta Crystallographica Section C: Structural Chemistry, 2014, v. 70, n. 2, p. 118, doi. 10.1107/S2053229613032336
By:
- Liu, Junwei;
- Xu, Yong;
- Wu, Jian;
- Gu, Bing-Lin;
- Zhang, S. B.;
- Duan, Wenhui
Publication type:
Article
A hydrogen-bonded three-component complex: bis(dicyclohexylammonium) 2,4-dichlorophenolate 2,4,6-trichlorophenolate 2,4-dichlorophenol.
Published in:
Acta Crystallographica Section C: Structural Chemistry, 2014, v. 70, n. 2, p. 207, doi. 10.1107/S2053229613033810
By:
- Cai, Xiao-Qing;
- Jin, Zhi Min
Publication type:
Article
1,3,5-Tris(4-bromophenyl)benzene prenucleation clusters from metadynamics.
Published in:
Acta Crystallographica Section C: Structural Chemistry, 2014, v. 70, n. 2, p. 132, doi. 10.1107/S2053229613026946
By:
- Salvalaglio, Matteo;
- Giberti, Federico;
- Parrinello, Michele
Publication type:
Article
Superconductivity of lithium-doped hydrogen under high pressure.
Published in:
Acta Crystallographica Section C: Structural Chemistry, 2014, v. 70, n. 2, p. 104, doi. 10.1107/S2053229613028337
By:
- Xie, Yu;
- Li, Quan;
- Oganov, Artem R.;
- Wang, Hui
Publication type:
Article
A tetranuclear organotin compound consisting of a core of three fused Sn2O2 rings.
Published in:
Acta Crystallographica Section C: Structural Chemistry, 2014, v. 70, n. 2, p. 185, doi. 10.1107/S2053229614000758
By:
- Wang, Hui;
- Liu, Wen-Mo;
- Zhang, Jun;
- Wu, Jie-Ying;
- Tian, Yu-Peng
Publication type:
Article
Anion...π interactions in copper(I) chloride and bromide coordination polymers bearing 1,4-bis(pyridazin-4-yl)benzene ligands.
Published in:
Acta Crystallographica Section C: Structural Chemistry, 2014, v. 70, n. 2, p. 173, doi. 10.1107/S2053229613034840
By:
- Degtyarenko, Anna S.;
- Domasevitch, Konstantin V.
Publication type:
Article
The coordination polymer poly[[aqua(μ-oxalato)[1 H-1,2,4-triazole-5(4 H)-thione]cadmium(II)] monohydrate].
Published in:
Acta Crystallographica Section C: Structural Chemistry, 2014, v. 70, n. 2, p. 182, doi. 10.1107/S2053229614000102
By:
- Liang, Qian;
- Wang, Yu-Lin;
- Zhao, Yan;
- Cao, Gao-Juan
Publication type:
Article
Two novel trimethylsulfonium salts with polymeric {[SbCl4]−} n or {[CdCl3]−} n anions.
Published in:
Acta Crystallographica Section C: Structural Chemistry, 2014, v. 70, n. 2, p. 169, doi. 10.1107/S2053229613034207
By:
- Liu, Ming-Liang;
- Kong, Li-Hui
Publication type:
Article
Evolutionary search for new high- k dielectric materials: methodology and applications to hafnia-based oxides.
Published in:
Acta Crystallographica Section C: Structural Chemistry, 2014, v. 70, n. 2, p. 76, doi. 10.1107/S2053229613027861
By:
- Zeng, Qingfeng;
- Oganov, Artem R.;
- Lyakhov, Andriy O.;
- Xie, Congwei;
- Zhang, Xiaodong;
- Zhang, Jin;
- Zhu, Qiang;
- Wei, Bingqing;
- Grigorenko, Ilya;
- Zhang, Litong;
- Cheng, Laifei
Publication type:
Article
Four salt phases of theophylline.
Published in:
Acta Crystallographica Section C: Structural Chemistry, 2014, v. 70, n. 2, p. 220, doi. 10.1107/S2053229614000825
By:
- Buist, Amanda R.;
- Kennedy, Alan R.;
- Manzie, Craig
Publication type:
Article
C-H...O and C-H...N interactions in three hexahydrocycloocta[ b]pyridine-3-carbonitriles.
Published in:
Acta Crystallographica Section C: Structural Chemistry, 2014, v. 70, n. 2, p. 236, doi. 10.1107/S2053229614000291
By:
- Vishnupriya, R.;
- Suresh, J.;
- Maharani, S.;
- Kumar, R. Ranjith
Publication type:
Article
Poly[tetrachlorido{μ4-tetrakis[(imidazol-1-yl)methyl]methane-κ4 N3: N3′: N3′′: N3′′′}dizinc(II)] exhibiting a three-dimensional diamond topology
Published in:
Acta Crystallographica Section C: Structural Chemistry, 2014, v. 70, n. 2, p. 194, doi. 10.1107/S2053229614000047
By:
- Su, Jian;
- Yao, Liu-Di;
- Zhang, Jun;
- Wu, Jie-Ying;
- Tian, Yu-Peng
Publication type:
Article
N-H...S and N-H...O hydrogen bonds: `pure' and `mixed' R22(8) patterns in the crystal structures of eight 2-thiouracil derivatives.
Published in:
Acta Crystallographica Section C: Structural Chemistry, 2014, v. 70, n. 2, p. 241, doi. 10.1107/S2053229614001387
By:
- Hützler, Wilhelm Maximilian;
- Egert, Ernst
Publication type:
Article

Works matching IS 20532296 AND DT 2014 AND VI 70 AND IP 2

Developing an approach for first-principles catalyst design: application to carbon-capture catalysis.

Hirshfeld surface analysis of the 1,1′-(ethane-1,2-diyl)dipyridinium dication in two new salts: perchlorate and peroxodisulfate.

Crystal structure prediction and hydrogen-bond symmetrization of solid hydrazine under high pressure: a first-principles study.

Comparison of N-(3,4,5-trimethoxybenzylidene)naphthalen-1-amine and its reduction product N-(3,4,5-trimethoxybenzyl)naphthalen-1-amine.

A novel three-dimensional Zn<sup>II</sup> coordination polymer with 1,3,5-tris(imidazol-1-ylmethyl)benzene and cyclohexane-1,3,5-tricarboxylate ligands.

A two-dimensional bilayered Cd<sup>II</sup> coordination polymer with a three-dimensional supramolecular architecture incorporating 1,2-bis(pyridin-4-yl)ethene and 2,2′-(diazenediyl)dibenzoic acid.

A two-dimensional hydrogen-bonded water layer in the structure of a cobalt(III) cubane complex.

KNi<sub>0.93</sub>Fe<sup>II</sup><sub>0.07</sub>Fe<sup>III</sup>(PO<sub>4</sub>)<sub>2</sub>: a new type of structure for a compound of composition M<sup>I</sup> M<sup>II</sup> M<sup>III</sup>(PO<sub>4</sub>)<sub>2</sub>.

Computational materials discovery: the case of the W-B system.

Investigation of real materials with strong electronic correlations by the LDA+DMFT method.

Bis{2-[(3,5-diphenyl-1 H-pyrrol-2-ylidene-κ N)amino]-3,5-diphenylpyrrol-1-ido-κ N}palladium(II): a homoleptic four-coordinate tetraphenylazadipyrromethene complex of palladium.

( E)-1-[(5-Chloro-3-methyl-1-phenyl-1 H-pyrazol-4-yl)methylidene]-2-phenylhydrazine: sheets built from π-stacked hydrogen-bonded chains.

Photochemical dimerization of a fluorinated dibenzylideneacetone in chloroform solution.

Supramolecular association in proton-transfer adducts containing benzamidinium cations. III. Three molecular salts of 3-methoxy-, 4-methoxy- and 3,4,5-trimethoxybenzoates with benzamidine.

Manipulating topological phase transition by strain.

A hydrogen-bonded three-component complex: bis(dicyclohexylammonium) 2,4-dichlorophenolate 2,4,6-trichlorophenolate 2,4-dichlorophenol.

1,3,5-Tris(4-bromophenyl)benzene prenucleation clusters from metadynamics.

Superconductivity of lithium-doped hydrogen under high pressure.

A tetranuclear organotin compound consisting of a core of three fused Sn<sub>2</sub>O<sub>2</sub> rings.

Anion...π interactions in copper(I) chloride and bromide coordination polymers bearing 1,4-bis(pyridazin-4-yl)benzene ligands.

The coordination polymer poly[[aqua(μ-oxalato)[1 H-1,2,4-triazole-5(4 H)-thione]cadmium(II)] monohydrate].

Two novel trimethylsulfonium salts with polymeric {[SbCl<sub>4</sub>]<sup>−</sup>}<sub> n</sub> or {[CdCl<sub>3</sub>]<sup>−</sup>}<sub> n</sub> anions.

Evolutionary search for new high- k dielectric materials: methodology and applications to hafnia-based oxides.

Four salt phases of theophylline.

C-H...O and C-H...N interactions in three hexahydrocycloocta[ b]pyridine-3-carbonitriles.

Poly[tetrachlorido{μ<sub>4</sub>-tetrakis[(imidazol-1-yl)methyl]methane-κ<sup>4</sup> N<sup>3</sup>: N<sup>3′</sup>: N<sup>3′′</sup>: N<sup>3′′′</sup>}dizinc(II)] exhibiting a three-dimensional diamond topology

N-H...S and N-H...O hydrogen bonds: `pure' and `mixed' R<sup>2</sup><sub>2</sub>(8) patterns in the crystal structures of eight 2-thiouracil derivatives.