Buscar
Mostrando ítems 1-10 de 239
Magnetoresistance profiles of quasiperiodic Fe/Cr structures
(Elsevier, 2003-06-10)
Resonance Raman investigation and semi-empirical calculation of the natural carotenoid bixin
(1997)
A detailed resonance Raman investigation of the natural carotenoid bixin (6,6′-diapo-ψ-ψ′-carotenedioic acid monomethyl ester) was undertaken in chloroform solution. The excitation profiles of four fundamentals, one overtone ...
AM1/CI study of a molecular rectifier
(Elsevier Science BvAmsterdamHolanda, 1998)
A Calculation Model of the General Theory of Interaction Potentials for Stoichiometric Lanthanide Type Crystals: Applications to the Cs(2)KLnCl(6) System
(Facultad de Ingeniería y Tecnología, 2019)
This article aims to develop a generalized model calculation model to be applicable to the general theory of interaction potentials with reference to the stoichiometric elpasolite type crystals. In this study, we have ...
A Calculation Model of the General Theory of Interaction Potentials for Stoichiometric Lanthanide Type Crystals : Applications to the Cs 2 KLnCl 6 System
(2019-12-01)
This article aims to develop a generalized model calculation model to be applicable to the general theory of interaction potentials with reference to the stoichiometric elpasolite type crystals. In this study, we have ...
Optical and structural properties of cyanine dyes via electronic structure calculations
(2021-05-01)
Cyanine dyes are interesting compounds for diverse technological applications mainly because of their unique optoelectronic properties. Despite their interesting features, in general, structural and optical properties of ...
Electronic indices from semi-empirical calculations to identify carcinogenic activity of polycyclic aromatic hydrocarbons
(Elsevier Science BvAmsterdamHolanda, 2000)
Computational chemistry in drug lead discovery and design
(John Wiley & Sons Inc., 2019-01)
The main contributions of our group during the last 15 years developing and using biomolecular simulation tools in drug lead discovery and design, in close collaboration with experimental researchers, are presented. Special ...
Centrosymmetric resonance-assisted intermolecular hydrogen bonding chains in the enol form of -diketone: Crystal structure and theoretical study
(Journal of Molecular Graphics and Modelling, 2018)