Browsing by Subject "Quantum chemistry"
Now showing items 1-4 of 4
Open AccessThe electronic structure of poly(thiophene-3- methyl acetate) has been investigated using UV–vis absorption spectroscopy and quantum mechanical calculations. Experimental measures in chloroform solution indicate that the ...
Molecular conformation in organic films from quantum chemistry ab initio calculations and second harmonic spectroscopy (2012-11-30)
Restricted access - publisher's policyIdentifying molecular species and conformations at surfaces is of interest for both catalytic and biointerfacial research. Here, we present an extinction and second harmonic spectroscopy study of films of crystal violet ...
(Institute of Electrical and Electronics Engineers (IEEE), 2011)
Restricted access - publisher's policyDalton is a molecular electronic structure program featuring common methods of computational chemistry that are based on pure quantum mechanics (QM) as well as hybrid quantum mechanics/molecular mechanics (QM/MM). It is ...
Restricted access - publisher's policyQuantum chemical methods have been applied on model oligomers of poly(thiaheterohelicene)s to investigate the structural and electronic properties of these systems. Specifically, the properties of the helical structures found ...