Crystallography Open Database

Result : There are 22 entries in the selection

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Searching journal of publication like 'Journal of Chemical Theory and Computation'

COD ID: 1501653
CIF file Formula: - C14 H10 N2 O2 -
Comments: Jacquemin, Denis; Brémond, Eric; Planchat, Aurélien; Ciofini, Ilaria; Adamo, Carlo TD-DFT Vibronic Couplings in Anthraquinones: From Basis Set and Functional Benchmarks to Applications for Industrial Dyes Journal of Chemical Theory and Computation 7(6) (2011) 1882
Space group: C 1 2/c 1
Cell volume: 2180.6
Cell parameters: 13.0342; 12.2529; 13.7875; 90; 97.983; 90;  

COD ID: 1506342
CIF file Formula: - C22 H17 F6 N3 O3 P Re -
Comments: Stoyanov, Stanislav R.; Villegas, John M.; Cruz, Arvin J.; Lockyear, Loranelle L.; Reibenspies, Joseph H.; Rillema, D. Paul Computational and Spectroscopic Studies of Re(I) Bipyridyl Complexes Containing 2,6-Dimethylphenylisocyanide (CNx) Ligand Journal of Chemical Theory and Computation 1(1) (2005) 95
Space group: P 1 21/n 1
Cell volume: 2433.1
Cell parameters: 8.9203; 12.925; 21.104; 90; 90.521; 90;  

COD ID: 1546953
CIF file Formula: - C24 H25 Cl4 N2 Rh -
Comments: Cerón-Carrasco, José Pedro; Ruiz, José; Vicente, Consuelo; de Haro, Concepción; Bautista, Delia; Zúñiga, José; Requena, Alberto DFT Simulation of Structural and Optical Properties of 9-Aminoacridine Half-Sandwich Ru(II), Rh(III), and Ir(III) Antitumoral Complexes and Their Interaction with DNA. Journal of chemical theory and computation 13(8) (2017) 3898-3910
Space group: P 1 21/c 1
Cell volume: 2422.8
Cell parameters: 16.3124; 13.3301; 11.8532; 90; 109.949; 90;  

COD ID: 1548454
CIF file Formula: - C3 H5 Li O3 -
Comments: Mondal, Arobendo; Gaultois, Michael W.; Pell, Andrew J.; Iannuzzi, Marcella; Grey, Clare P.; Hutter, Jürg; Kaupp, Martin Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K. Journal of chemical theory and computation (2017)
Space group: P 1 21 1
Cell volume: 223.85
Cell parameters: 4.5412; 4.8838; 10.1982; 90; 98.226; 90;  

COD ID: 1548809
CIF file Formula: - H2 Mn O2 -
Comments: Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U. Journal of chemical theory and computation (2018)
Space group: P -3 m 1
Cell volume: 40.98
Cell parameters: 3.25; 3.25; 4.48; 90; 90; 120;  

COD ID: 1548810
CIF file Formula: - Co H2 O2 -
Comments: Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U. Journal of chemical theory and computation (2018)
Space group: P -3 m 1
Cell volume: 40.9
Cell parameters: 3.186; 3.186; 4.653; 90; 90; 120;  

COD ID: 1548811
CIF file Formula: - H2 Ni O2 -
Comments: Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U. Journal of chemical theory and computation (2018)
Space group: P -3 m 1
Cell volume: 38.999
Cell parameters: 3.1268; 3.1268; 4.606; 90; 90; 120;  

COD ID: 1548812
CIF file Formula: - C6 K3 Mn N6 -
Comments: Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U. Journal of chemical theory and computation (2018)
Space group: P 1 21/c 1
Cell volume: 600
Cell parameters: 7.09; 10.49; 8.46; 90; 107.6; 90;  

COD ID: 1548813
CIF file Formula: - C2 H2 Co N4 -
Comments: Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U. Journal of chemical theory and computation (2018)
Space group: P n n m
Cell volume: 188.707
Cell parameters: 6.5694; 8.8057; 3.2621; 90; 90; 90;  

COD ID: 1548814
CIF file Formula: - C2 H2 N4 Ni -
Comments: Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U. Journal of chemical theory and computation (2018)
Space group: P n n m
Cell volume: 182.87
Cell parameters: 6.457; 8.768; 3.23; 90; 90; 90;  

COD ID: 1548815
CIF file Formula: - C2 H2 Fe N4 -
Comments: Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U. Journal of chemical theory and computation (2018)
Space group: P n n m
Cell volume: 195.18
Cell parameters: 6.6655; 8.7923; 3.3304; 90; 90; 90;  

COD ID: 1548816
CIF file Formula: - Se2 Ti -
Comments: Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U. Journal of chemical theory and computation (2018)
Space group: P -3 m 1
Cell volume: 65.01
Cell parameters: 3.536; 3.536; 6.004; 90; 90; 120;  

COD ID: 1548817
CIF file Formula: - Ir O2 -
Comments: Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U. Journal of chemical theory and computation (2018)
Space group: P 42/m n m
Cell volume: 64.107
Cell parameters: 4.5051; 4.5051; 3.1586; 90; 90; 90;  

COD ID: 1548818
CIF file Formula: - O2 Ru -
Comments: Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U. Journal of chemical theory and computation 14(2) (2018) 670-683
Space group: P 42/m n m
Cell volume: 62.68
Cell parameters: 4.4919; 4.4919; 3.1066; 90; 90; 90;  

COD ID: 1548819
CIF file Formula: - O2 V -
Comments: Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U. Journal of chemical theory and computation (2018)
Space group: P 42/m n m
Cell volume: 59.18
Cell parameters: 4.5546; 4.5546; 2.8528; 90; 90; 90;  

COD ID: 1548820
CIF file Formula: - Mo O2 -
Comments: Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U. Journal of chemical theory and computation (2018)
Space group: P 42/m n m
Cell volume: 66.109
Cell parameters: 4.8473; 4.8473; 2.8136; 90; 90; 90;  

COD ID: 1548821
CIF file Formula: - Nb O2 -
Comments: Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U. Journal of chemical theory and computation (2018)
Space group: P 42/m n m
Cell volume: 71.2
Cell parameters: 4.8463; 4.8463; 3.0315; 90; 90; 90;  

COD ID: 1548822
CIF file Formula: - C Mn O3 -
Comments: Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U. Journal of chemical theory and computation 51 (2018) 929-939
Space group: R -3 c :H
Cell volume: 308.61
Cell parameters: 4.773; 4.773; 15.642; 90; 90; 120;  

COD ID: 1548823
CIF file Formula: - C Ni O3 -
Comments: Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U. Journal of chemical theory and computation 42 (2018) 4-5
Space group: R -3 c :H
Cell volume: 271.4
Cell parameters: 4.6117; 4.6117; 14.735; 90; 90; 120;  

COD ID: 1548824
CIF file Formula: - C Fe O3 -
Comments: Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U. Journal of chemical theory and computation (2018)
Space group: R -3 c :H
Cell volume: 294.4
Cell parameters: 4.694; 4.694; 15.43; 90; 90; 120;  

COD ID: 1548825
CIF file Formula: - C Co O3 -
Comments: Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U. Journal of chemical theory and computation (2018)
Space group: R -3 c :H
Cell volume: 281.62
Cell parameters: 4.6618; 4.6618; 14.963; 90; 90; 120;  

COD ID: 9014004
CIF file Formula: - C -
Comments: Bucknum, M. J.; Castro, E. A. The carbon allotrope hexagonite and its potential synthesis from cold compression of carbon nanotubes Journal of Chemical Theory and Computation 2 (2006) 775-781
Space group: P 6/m m m
Cell volume: 80.349
Cell parameters: 4.89; 4.89; 3.88; 90; 90; 120;  


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