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Molecular orbital calculations of hydrogen bonding in ammonia - Formic acid system in the presence of electric fields
(2004)
The effects of electric fields on hydrogen bonding in ammonia-formic acid system, are examined with STO-3G and 6-31 G(d) wavefunctions. This system was used in a previous work to model hydrogen bonding in crystalline amino ...
The torsional stability around a single bond analyzed by extended Huckel orbital forces
(CHINESE CHEM SOC, 2003)
A simple pencil and paper method to calculate the forces acting on individual atoms in a molecule, due to the electrons in the different populated molecular orbitals, has been developed within the Extended Huckel formalism. ...
Molecular Orbital Calculations of Hydrogen Bonding in Ammonia - Formic Acid System in the Presence of Electric Fields
(Sociedad Chilena de Química, 2004)
The Anomalous Deuterium Isotope Effect in the NMR Spectrum of Methane: An Analysis in Localized Molecular Orbitals
(Wiley VCH Verlag, 2008-06)
Anomaly explained: The secondary isotope effect on the carbon–hydrogen indirect nuclear spin–spin coupling constant in methane, which is larger than the primary isotope effect, is explained in terms of contributions to the ...
The origin of photoluminescence in amorphous lead titanate
(Springer, 2003-03)