Centro Singular de Investigación en Qúım (CIQUS) and Departamento de Qúımica Compostela, C/ Jenaro de la Fuente s/n, E-mail: [email protected]; fernan Instituto de Qúımica Orgánica General (CS Spain † Electronic supplementary information and experimental procedures. CCDC crystallographic data in CIF or o 10.1039/c5sc00295h ‡ HF and IV equally contributed to this w Cite this: Chem. Sci....

Markov distributions are used to describe multivariate data with conditional independence structure. Applications of Markov distributions arise in many fields including demography, flood prediction, and telecommunications. A hyper Markov law is a distribution over the space of all Markov distributions; such laws have been used as prior distributions for various types of graphical models. Dirich...

A quantum chemical study of the corrosion inhibition properties of some organic inhibitormolecules, pyridine, 2-picoline, 3-picoline, 4-picoline, 2, 4-lutidine at the aluminum surface inhydrochloric acid (HCl) was carried out. The models of the inhibitors adsorption on the Al-surfacewere optimized with the HF and B3LYP level using the 6-31G and LANL2DZ basis sets fromthe program package Gaussia...

BROWN, G. M. (1971) in Comprehensive Biochemistry (FLORKIN, ;\I., .PND STOTZ, E. H., eds) Vol. 21, p. 73-80, American FIsevier Pubiishing Co., New York KUHN, R., *ND WIELAND, T. (1942) Chem. Ber. 75B, 121-123 LANSFORD, E. M., JR., AND SHIVE, W. (1952) Arch. Biochem. Biophys. 33, 353-355 DUELL, E. A., INOUE, S., AND UTTER, hf. F. (1964) J. Bacterial. 88, 1762-1773 UMR.~RGER, H. E., AND MAGASANIK...

A comparative study of geometrical parameters is performed on the complexes HF–HF, H2O–H2O, and HF–H2O using 12 different basis sets at the RHF, MP2, and DFT (BLYP and B3LYP) levels of theory. The equilibrium geometries were obtained from uncorrected, a posteriori (counterpoise, CP) and a priori (Chemical Hamiltonian Approach, CHA) BSSE-corrected potential energy surfaces. The calculation of eq...

Two three-dimensional potential energy surfaces (PESs) are reported for the cationic complex He-HF+; they are degenerate for linear geometries of the complex and correlate with the doubly degenerate X2Pi ground state of the HF+monomer. The PESs are computed from the interaction energies of the neutral dimer and the ionization potentials of the He-HF complex and the HF molecule. Ionization poten...

a quantum chemical study of the corrosion inhibition properties of some organic inhibitormolecules, pyridine, 2-picoline, 3-picoline, 4-picoline, 2, 4-lutidine at the aluminum surface inhydrochloric acid (hcl) was carried out. the models of the inhibitors adsorption on the al-surfacewere optimized with the hf and b3lyp level using the 6-31g and lanl2dz basis sets fromthe program package gaussia...