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Density functional theory calculation of electron spectra of formaldehyde
(Elsevier Science BvAmsterdamHolanda, 2006)
Is HAM/3 (hydrogenic atoms in molecules, version 3) a semiempirical version of dft (density functional theory) for ionization processes?
(Sociedade Brasileira de Química, 2004)
New determination of the adiabatic ionization potential of the BaOH radical from laser photoionization-molecular beam experiments and ab initio calculations
(American Institute of Physics, 2012-02)
The adiabatic ionization potential of the BaOH radical, as generated in a laser vaporization-supersonic expansion source has been determined by laser photoionization experiments to be (4.55 ± 0.03) eV. This value supports ...
The Auger spectra and the calculation of double-ionization potentials for H2O and NH3 using the Diffusion Quantum Monte Carlo method
(Elsevier Science BvAmsterdamHolanda, 2009)
A combined X-ray and theoretical study of flavonoid compounds with anti-inflammatory activity
(ELSEVIER SCIENCE BV, 2008)
The structure of 7,4`-dimethoxy-3`-acetylflavone (tithonin-Ac) has been determined by X-ray diffraction and its geometry is compared with optimized geometrical parameters obtained by means of density functional theory at ...
Reactivity of hydrohaloethers with OH radicals and chlorine atoms: Correlation with molecular properties
(Pergamon-Elsevier Science Ltd., 2014-07)
The reactivity of halogenated ethers, especially hydrochloroethers, with hydroxyl radicals and chlorine atoms was studied by correlating the room-temperature rate coefficients with both the C–H bond dissociation energies ...
The study of redox reactions on the basis of conceptual DFT principles: EEM and vertical quantities
(AMER CHEMICAL SOC, 2008)
In this article, two new approaches are introduced which describe redox reactions through descriptors defined within the field of conceptual density functional theory (DFT). One approach starts with the grand canonical ...
Valence and Inner Electronic Excitation, Ionization, and Fragmentation of Perfluoropropionic Acid
(American Chemical Society, 2018-12)
The photoexcitation, photoionization, and photofragmentation of gaseous CF 3 CF 2 C(O)OH were studied by means of synchrotron radiation in the valence and inner energy regions. Photofragmentation events were detected from ...