Crystallography Open Database

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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	Links	Formula	Space group	Cell parameters	Cell volume	Bibliography
1501653	CIF	C14 H10 N2 O2	C 1 2/c 1	13.0342; 12.2529; 13.7875 90; 97.983; 90	2180.6	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, 2011, 7, 1882
1506342	CIF	C22 H17 F6 N3 O3 P Re	P 1 21/n 1	8.9203; 12.925; 21.104 90; 90.521; 90	2433.1	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, 2005, 1, 95
1546953	CIF	C24 H25 Cl4 N2 Rh	P 1 21/c 1	16.3124; 13.3301; 11.8532 90; 109.949; 90	2422.8	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, 2017, 13, 3898-3910
1548454	CIF	C3 H5 Li O3	P 1 21 1	4.5412; 4.8838; 10.1982 90; 98.226; 90	223.85	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
1548809	CIF	H2 Mn O2	P -3 m 1	3.25; 3.25; 4.48 90; 90; 120	40.98	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
1548810	CIF	Co H2 O2	P -3 m 1	3.186; 3.186; 4.653 90; 90; 120	40.9	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
1548811	CIF	H2 Ni O2	P -3 m 1	3.1268; 3.1268; 4.606 90; 90; 120	38.999	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
1548812	CIF	C6 K3 Mn N6	P 1 21/c 1	7.09; 10.49; 8.46 90; 107.6; 90	600	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
1548813	CIF	C2 H2 Co N4	P n n m	6.5694; 8.8057; 3.2621 90; 90; 90	188.707	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
1548814	CIF	C2 H2 N4 Ni	P n n m	6.457; 8.768; 3.23 90; 90; 90	182.87	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
1548815	CIF	C2 H2 Fe N4	P n n m	6.6655; 8.7923; 3.3304 90; 90; 90	195.18	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
1548816	CIF	Se2 Ti	P -3 m 1	3.536; 3.536; 6.004 90; 90; 120	65.01	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
1548817	CIF	Ir O2	P 42/m n m	4.5051; 4.5051; 3.1586 90; 90; 90	64.107	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
1548818	CIF	O2 Ru	P 42/m n m	4.4919; 4.4919; 3.1066 90; 90; 90	62.68	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, 14, 670-683
1548819	CIF	O2 V	P 42/m n m	4.5546; 4.5546; 2.8528 90; 90; 90	59.18	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
1548820	CIF	Mo O2	P 42/m n m	4.8473; 4.8473; 2.8136 90; 90; 90	66.109	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
1548821	CIF	Nb O2	P 42/m n m	4.8463; 4.8463; 3.0315 90; 90; 90	71.2	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
1548822	CIF	C Mn O3	R -3 c :H	4.773; 4.773; 15.642 90; 90; 120	308.61	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, 51, 929-939
1548823	CIF	C Ni O3	R -3 c :H	4.6117; 4.6117; 14.735 90; 90; 120	271.4	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, 42, 4-5
1548824	CIF	C Fe O3	R -3 c :H	4.694; 4.694; 15.43 90; 90; 120	294.4	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

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