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CALCULATION OF THE THERMODYNAMIC PROPERTIES OF WATER USING THE IAPWS MODEL
(Sociedad Chilena de Química, 2006)
Crystal, Molecular, and Electronic Structure of 1-Acetyl-indoline and Derivatives
(1998-12-01)
The crystal and molecular structures of the following molecules have been determined: 1-acetyl-indoline, 1-acetyl-5-nitro-indoline, 1-acetyl-5-nitro-7-bromo-indoline, 1-acetyl-5-bromo-7-nitro-indoline, and 1-acetyl-5-bro ...
Crystal, Molecular, and Electronic Structure of 1-Acetyl-indoline and Derivatives
(1998-12-01)
The crystal and molecular structures of the following molecules have been determined: 1-acetyl-indoline, 1-acetyl-5-nitro-indoline, 1-acetyl-5-nitro-7-bromo-indoline, 1-acetyl-5-bromo-7-nitro-indoline, and 1-acetyl-5-bro ...
Theoretical kinetic study of the reaction of SF5 radical with F2, Cl2 and SF5
(Elsevier, 2016-08)
A kinetic study of the gas phase reaction of the SF5 radical with the species F2, Cl2 and SF5 has been performed. Quantum chemical calculations employing the DFT methods B3LYP, BMK, MPWB1K, BB1K and M06-2X combined with ...
Exhaustive exploration of the conformational landscape of mono- and disubstituted fivemembered rings by DFT and MP2 calculations
(Royal Society of Chemistry, 2020)
Study of elastic properies of Ti3Al intermetallic compound using the ab initio calculation
(2014)
The elastic properties of a Ti3Al intermetallic compound were studied using full potential (FP LAPW ) with the APW+lo method. The FP-LAPW is among the most accurate band structure calculations currently available and is ...
Theoretical methods for calculations of optical phonons in BiOBr: Analysis and correction of propagated errors
(2018-08-01)
Theoretical and experimental methods were employed to investigate the vibrational modes of BiOBr. Wavenumber prediction and assignments of the infrared and Raman modes were performed using density functional theory and ...
Polymeric ligand-metal acetate interactions: Spectroscopic study and semi-empirical calculations
(Sociedad Chilena de Química, 2005)