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.