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ON THE USE OF THE WHOLE EIGENVALUE SPECTRUM TO OBTAIN SINGLE MOLECULE BAND STRUCTURES AND SOLID BAND GAPS FOR MOLECULAR ELECTRONICS STUDIES
(Sociedad Chilena de Química, 2006)
On the Electrochemical Deposition and Dissolution of Divalent Metal Ions
(Wiley-Blackwell, 2014-01-13)
The deposition of Cu2+ and Zn2+ from aqueous solution has been investigated by a combination of classical molecular dynamics, density functional theory, and a theory developed by the authors. For both cases, the reaction ...
Exponential decay of a charge transfer induced by coordination in organometallic complexes
(Sociedad Chilena de Quimica, 2001)
In the series of organometallic complexes N3P2(X)5P-SPACER-MLn X= CI and OR, MLn= organometallic fragment, the A31 P-NMR coordination chemical shift parameter correlates with the length of the spacer, decaying exponentially ...
CONFORMATIONAL AND ELECTRONIC INTERACTION STUDIES OF ALPHA-SUBSTITUTED CARBONYL-COMPOUNDS .12. S-ETHYL ALPHA-HETERO-SUBSTITUTED THIOACETATES
(Gordon Breach Sci Publ LtdReadingInglaterra, 1992)
Analysis of the Electronic Origin of the (1)J(CH) Spin-Spin Coupling Trend in 1-X-Cyclopropanes: Experimental and DFT Study
(Amer Chemical SocWashingtonEUA, 2008)
The role of defect states in the creation of photoluminescence in SrTiO3
(Springer, 2003-06-01)
We discuss the nature of visible photoluminescence at room temperature in amorphous strontium titanate in the light of the results of a recent experimental and quantum mechanical theoretical study. Our calculation of the ...
The origin of photoluminescence in amorphous lead titanate
(Kluwer Academic Publ, 2003-03-15)
We discuss the nature of visible photoluminescence at room temperature in amorphous lead titanate in the light of the results of recent experimental and theoretical calculations. Experimental results obtained by XANES and ...
A silver complex with tryptophan: Synthesis, structural characterization, DFT studies and antibacterial and antitumor assays in vitro
(Elsevier Science BvAmsterdamHolanda, 2013)
Comparative parametric method 6 (PM6) and Recife model 1 (RM1) study of trans-stilbene
(Taylor & Francis LtdAbingdonInglaterra, 2012)