Keywords: Dimethyl carbonate; Methyl amine; wB97XD; M06; Hydrogen bonds;
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Keywords: B3LYP; M06; 8-Hydroxylquinoline; Electronic spectra; Red shift;
Keywords: Gold(I)-cystine complexes; ESI FT mass spectrometry; CID; M06; TD-DFT
A structural study of fentanyl by DFT calculations, NMR and IR spectroscopy
Keywords: Opiate agonists; DFT; Chemical shifts; M06; B3LYP; MEP;
Density functional theory study of CO oxidation by O2 on Aun (n = 11, 13 and 14) clusters as catalysis: From a comparative review
Keywords: CO oxidation; M06; Gold clusters; Catalysis;
DFT and ab initio composite methods: Investigation of oxygen fluoride species
Keywords: Oxygen fluorides; Enthalpies of formation; M06; M06-2X; Composite methods; ccCA;
Computational study of the reaction of dimethyl carbonate with methyl amine on Zn4O4 cluster
Keywords: Dimethyl carbonate; Methyl amine; wB97XD; M06; Hydrogen bonds;
Mechanism of palladium(II)-catalyzed reaction between styrene and carbazole
Keywords: Palladium acetate; Catalyst; Reaction mechanism; Phenylcarbazole; M06;
Substituent and transition metal effects on halogen bonding: CSD search and theoretical study
Keywords: Halogen bonds; Substituents; Transition metals; M06; CSD;
Effects of amine organic groups as lattice in ZSM-5 on the hydrolysis of dimethyl ether
Keywords: Hydrolysis; Dimethyl ether; Amine-doped zeolite; DFT; ZSM-5; M06
A periodic hybrid DFT approach (including dispersion) to MgCl2-supported Ziegler-Natta catalysts - 1: TiCl4 adsorption on MgCl2 crystal surfaces
Keywords: Heterogeneous catalysis; Ziegler-Natta; Dispersion; Density functional theory; M06;
Vibrational spectra and reinvestigation of the crystal structure of a polymeric copper(II)-orotate complex, [Cu(μ-HOr)(H2O)2]n: The performance of new DFT methods, M06 and M05-2X, in theoretical studies
Keywords: Copper(II) complexes; Orotic acid; Vibrational assignments; M06; M05-2X; DFT methods;
Characterization of O-Hâ¯O interactions in linear and cyclic clusters of boric acid: An ab initio, DFT, QTAIM and NBO study
Keywords: Hydrogen bond; Cooperative effects; M06; EDA; NBO; QTAIM;