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Physics and its interfaces with medicinal chemistry and drug design
(SpringerNew York, 2013-08)
Medicinal chemistry is a multidisciplinary subject that integrates knowledge from a variety of fields of science, including, but not limited to, chemistry, biology, and physics. The area of drug design involves the cooperative ...
Methylene Blue Intercalated Into Calcium Phosphate - Electrochemical Properties And Ascorbic Acid Oxidation Study (vol 10, Pg 1139, 2008)
(ELSEVIER SCIENCE BVAMSTERDAM, 2015)
A new chapter in the problem of the reduction of chemistry to physics: The Quantum Theory of Atoms in Molecules
(Springer, 2019-01)
The problem of the reduction of chemistry to physics has been traditionally addressed in terms of classical structural chemistry and standard quantum mechanics. In this work, we will study the problem from the perspective ...
Curvophilic-curvophobic balance of monoalkyl-mannosides determines the magnitude of disturbance promoted in synthetic bilayers
(Elsevier B.V., 2019)
The principles governing surfactant-lipid interactions, involved in biological membrane solubilization and reconstitution processes, are a topic of great interest in the field of membrane biochemistry and biophysics. Among ...
Internal rotational barriers by quantum chemical methods. Aromatic carbonyl compounds
(John Wiley and Sons Ltd, 1996)
Internal rotational barriers of aromatic carbonl compounds were calculated by means of semi-empirical quantum chemical methods such as AM1 and PM3. Rotational potential barriers in the AM1 approach (VAM1) follow the ...
Ion solvation energies from density functional theory
(1991)
Electrostatic solvation energies of singly charged monoatomic ions may be predicted from the knowledge of an electrostatic potential buildup from a physically meaningful ionic radius. Since the asymptotic behavior of the ...
Comparative study of the optical behavior of a porphyrin encapsulated in sol-gel silica coatings and in solution as a function of pH
(Elsevier, 2016)
We report a comparative optical spectral study as a function of pH on a porphyrin encapsulated in a solgel
matrix and in methanol solution. Its response has been discussed in terms of pH-sensitivity as a
function of the ...
Singlet and triplet excited state electric dipole polarizabilities of conjugated hydrocarbons
(1976)
First excited singlet and triplet electric dipole polarizabilities are reported. The π polarizability is calculated by means of a modified Rayleigh–Schrödinger perturbation theory and an SCF‐LCAO basis. The σ contribution ...
Theoretical study of solvent effects in the 1,3 rearrangement in the allyl–fluoride system in polar media
(1989)
The influence of electrostatic solvent effects on the barrier for the internal return rearrangement in the allyl–fluoride model system has been analyzed. The solvent was modeled through the self‐consistent reaction field ...
Quadrupole moments, dipole quadrupole A and quadrupole C polarizabilities by means of perturbation theory
(1979)
Quadrupole moments, dipole quadrupole polarizability A, and quadrupole polarizability C values have been obtained for a set of organic molecules, in both the ground and first singlet excited states, by means of ...