Now showing items 1-10 of 171
A problematic issue for atoms in molecules: Impact of (quasi-)degenerate states on Quantum Theory Atoms in Molecules and Hirshfeld-I properties
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)
On the computation of protein backbones by using artificial backbones of hydrogens
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 ...
Ground-state energy for confined H2: a variational approach
Ground-state energies for confined H2 molecule are computed using the variational method. The approach proposed here uses a molecular wave function of the valence bond type, written as the sum of the covalent term and the ...
A study about regioisomeric hydroquinones with multiple intramolecular hydrogen bonding
(MDPI AG, 2017)
A theoretical exploration about hydrogen bonding in a series of synthetic regioisomeric antitumor tricyclic hydroquinones is presented. The stabilization energy for the intramolecular hydrogen bond (IHB) formation in four ...
Theoretical investigation of the conformational space of baicalin
(Elsevier Science Inc, 2017-09)
Flavonoids are a large group of polyphenolic compounds ubiquitously present in plants. They are important components of human diet. They are recognized as potential drug candidates to be used in the treatment and prevention ...
Theoretical Study of the Anthropogenic Greenhouse Gas ( SF5CF3) and Analysis of the Reaction of SF6 with CF3-