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Journal of Chemical Physics, ISSN 0021-9606, 12/2014, Volume 141, Issue 23
Journal Article
Journal of molecular modeling, 03/2019, Volume 25, Issue 4, p. 103
The strategy of investigating the antioxidant potential of flavonols through the explicit modeling of chemical reactions (initiated to be employed in a... 
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 12/2014, Volume 141, Issue 23
We present a computational study on HIO{sub 2} molecules. Ground state properties such as equilibrium structures, relative energetics, vibrational frequencies,... 
OXYGEN | EXCITED STATES | HYDROGEN | INCLUSIONS | DENSITY FUNCTIONAL METHOD | EQUATIONS OF MOTION | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | ISOMERS | IODINE | TIME DEPENDENCE | GROUND STATES | MOLECULES
Journal Article
Journal of molecular modeling, 07/2018, Volume 24, Issue 8, p. 218
In this work, we present a computational investigation on the reactions between two well-known antioxidants (quercetin and morin) and... 
Journal Article
Journal of molecular modeling, 03/2018, Volume 24, Issue 4, p. 101
The structures and energetics of two dihydrochalcones (phloretin and its glycoside phlorizin) were examined with density functional theory, using the B3LYP,... 
Journal Article
ACS Applied Materials & Interfaces, ISSN 1944-8244, 04/2018, Volume 10, Issue 15, pp. 12124 - 12134
Previous research in our group showed that tellurophenes with pinacolboronate (BPin) units at the 2- and/or 5-positions displayed efficient phosphorescence in... 
PERFORMANCE | MATERIALS SCIENCE, MULTIDISCIPLINARY | COMPLEXES | phosphorescence | SELENOPHENE | NANOSCIENCE & NANOTECHNOLOGY | aggregation enhanced emission | CONJUGATED POLYMERS | FLUORESCENCE | tellurium | METALLACYCLE TRANSFER | color tuning | MODULAR SYNTHESIS | TRANSPORTING MATERIALS | EFFICIENT | inorganic heterocycles
Journal Article
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 12/2014, Volume 141, Issue 23, p. 234303
Journal Article
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, ISSN 0953-4075, 08/2019, Volume 52, Issue 16, p. 165201
Cross sections for the elastic electron scattering by HOOCl, HOClO and HClOO isomers are calculated using the R-matrix method. A systematic study considering... 
MOLECULAR CALCULATIONS | isomers | THRESHOLD PHOTODETACHMENT | AB-INITIO | CLO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | RELATIVE STABILITIES | different cross sections | elastic collisions | chlorous acid | KINETICS | CHEMISTRY | OZONE | R-matrix | OPTICS | dissociative electron attachment | GAUSSIAN-BASIS SETS | PHOTOELECTRON-SPECTROSCOPY
Journal Article