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Topological analysis of the electronic charge density in the ethene protonation reaction catalyzed by acidic zeolite
(American Chemical Society, 2007-08)
In the present work, the distribution of the electronic charge density in the ethene protonation reaction by a zeolite acid site is studied within the framework of the density functional theory and the atoms in molecules ...
An atomic charge-charge flux-dipole flux atom-in-molecule decomposition for molecular dipole-moment derivatives and infrared fundamental intensities
(Amer Chemical SocWashingtonEUA, 2005)
Chemometric modeling of core-electron binding energies
(Springer/plenum PublishersNew YorkEUA, 2006)
Electrostatic potentials and polarization effects in proton-molecule interactions by means of multipoles from the quantum theory of atoms in molecules
(WILEY-BLACKWELLHOBOKEN, 2013-08-02)
Some atomic multipoles (charges, dipoles and quadrupoles) from the Quantum Theory of Atoms in Molecules (QTAIM) and CHELPG charges are used to investigate interactions between a proton and a molecule (F2, Cl2, BF, AlF, ...
Charge density alterations in human hair fibers: An investigation using electrostatic force microscopy
(2006-04-01)
A new method for high-resolution analyses of hair surface charge density under ambient conditions is presented in this paper. Electrostatic force microscopy (EFM) is used here to analyze changes in surface charge density ...
Charge density alterations in human hair fibers: An investigation using electrostatic force microscopy
(2006-04-01)
A new method for high-resolution analyses of hair surface charge density under ambient conditions is presented in this paper. Electrostatic force microscopy (EFM) is used here to analyze changes in surface charge density ...
Statistical thermodynamics of liquids using the Monte Carlo method. I. Methodology.
(Soc Brasileira QuimicaSao PauloBrasil, 1999)