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 |
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