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Diffusion calculations with two atomic models in h.c.p Zr-Nb diluted alloys
(Elsevier Science Sa, 2017-08)
In this work we perform a comparison of atomic diffusion multi-frequency models for h.c.p. lattices. Specifically, in diluted h.c.p. αZr-Nb alloy, we calculate, the tracer self- and impurity diffusion coefficients, with ...
ESTUDIO EXPERIMENTAL Y TEÓRICO DE LA ELECTRO-OXIDACIÓN DE DERIVADOS DE TIOFENO
(Sociedad Chilena de Química, 2001)
ELECTROCHEMICAL BEHAVIOR OF 1,3-DITHIENYL AND DIFURYL PROPENONE DERIVATES: PART I
(Sociedad Chilena de Química, 2003)
ESTUDIO AB-INITIO DE LAS PROPIEDADES ELECTRÓNICAS DE NANOESTRUCTURAS DE CARBURO DE SILICIO
(2010-01-19)
In this work we report the electronic properties of silicon carbide (SiC)
nanostructures, specifically, nanowires and nanoporous. It uses the methodology of first
principles "Ab-initio” by the theory of density functional ...
Physical and chemical properties of con-mcum nanoclusters with n=2-6 atoms via ab-initio calculations
(KLUWER ACADEMIC PUBLISHERS, 2012)
Determinação da estrutura de diferentes alcoóis terpênicos: um estudo teórico e experimental
(2013)
Terpene compounds is a major class of natural products found in nature, although having a relatively simple structure, their 1H-NMR spectra and 13C are complex and have many overlapping signals. The present study aimed to ...
Theoretical surface-enhanced Raman spectra study of substituted benzenes I. Density functional theoretical SERS modelling of benzene and benzonitrile
(PERGAMON-ELSEVIER SCIENCE LTD, 2008-12-01)
This paper reports a DFT modelling of SERS spectra for benzene and benzonitrile on the basis of a simple noncoordinate substrate-adsorbate model. Assignment of normal modes was obtained from internal force constants and ...