DFT calculations were performed on a biphenyl-based molecule bonded to gold nanoleads in order to evaluate its potential as a reversible molecular switch. The torsion angle (φ) between the aromatic rings may be controlled ...

Monte Carlo simulations have been performed to investigate the structure and hydrogen bonds formation in liquid acetaldehyde. An all atom model for the acetaldehyde have been optimized in the present work. Theoretical ...

Complex permittivity of poly(4-tetrahydropyranyl methacrylate) (P4THPMA) was measured by dielectric spectroscopy. The spectra obtained show several relaxation processes labeled as delta, gamma, beta, and alpha in increasing ...

In this work, the quantum confinement effect is proposed as the cause of the displacement of the vibrational spectrum of molecular groups that involve hydrogen bonds. In this approach, the hydrogen bond imposes a space ...

Sperm chemotaxis is a chemical guiding mechanism that may orient spermatozoa to the egg surface. A picomolar concentration gradient of Progesterone (P), the main steroidal component secreted by the cumulus cells that ...

We illustrate the solutions of Schroedinger's equation for the hydrogen atom in coordinates of all four systems, and differentiate the applicability of orbitals in these four systems. We present reasons that future textbooks ...

This work is part of a larger project whose objective is the development of alternative methodologies for the determination of octane number of gasoline, which is the subject of the doctoral work of engineer Dinarte Santos ...