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A problematic issue for atoms in molecules: Impact of (quasi-)degenerate states on Quantum Theory Atoms in Molecules and Hirshfeld-I properties
(Elsevier, 2015)
We examine the dependence of atomic properties derived from the Quantum Theory of Atoms in Molecules
and the Hirshfeld-I method on the existence of (quasi-)degenerate states. As atomic charges are
mostly used to quickly ...
A charge-charge flux-dipole flux decomposition of the dipole moment derivatives and infrared intensities of the AB(3) (A = N, P; B = H, F) molecules
(Elsevier Science BvAmsterdamHolanda, 2005)
An atomic charge-charge flux-dipole flux atom-in-molecule decomposition for molecular dipole-moment derivatives and infrared fundamental intensities
(Amer Chemical SocWashingtonEUA, 2005)
A search for C-H···O type hydrogen bonds in Lamivudine (3TC). An exploratory conformational and electronic analysis
(Elsevier Science, 2001-06-22)
A conformational study of the molecule Lamivudine (3TC), or cis-1-[2′-hydroxymethyl-5′-(1,3-oxathiolanyl)] cytosine, was carried out. Rotation about the C-N bond (φ1) and about the C-CH2(OH) bond (φ2), which connects the ...
On the computation of protein backbones by using artificial backbones of hydrogens
(SpringerDordrechtHolanda, 2011)
A theoretical study of the characterization and the absorption spectrum of Mg: Tetracycline complexes in aqueous environment.
(Sociedade Brasileira de FísicaÁguas de Lindóia, 2013-05-13)
The complex formed by the tetracycline (TC) molecule with the Mg ion is able to prevent the replication of the genetic material in the bacterial ribosome, making an excellent antibiotic. In general, the absorption and ...
Electronic structure and conformational properties of 1H-indole-3-acetic acid
(Springer, 2011-06)
The conformational space of 1H-Indole-3-Acetic Acid (IAA) was scanned using molecular dynamics at semiempirical level, and complemented with functional density calculations at B3LYP/6-31G**level, 14 conformers of lowest ...