Crystallography Open Database

Search results

Result: there are 22 entries in the selection

Download all results as: list of COD numbers | list of CIF URLs | data in CSV format | archive of CIF files (ZIP)

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

Back to the search form
Your own data is not in the COD? Deposit it, thanks!