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Conformational analysis of synthetic neolignans active against leishmaniasis, using the molecular mechanics method (MM2)
(John Wiley & Sons IncNew York, 1997)
Estudio del estado fundamental de sistemas moleculares diatómicos /
(2009)
En este trabajo presentamos el estudio detallado de la estabilidad del estado fundamental de sistemas moleculares pequeños utilizando distintos métodos numéricos. El objetivo principal de este trabajo es la obtención de ...
Reactivation of VX-inhibited human acetylcholinesterase by deprotonated pralidoxime. a complementary quantum mechanical study
(Multidisciplinary Digital Publishing Institute, 2020)
Quantum confinement in hydrogen bond
(Wiley-Blackwell, 2015-06-15)
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 ...
Theoretical Studies of Solvent Effects in UV-vis Spectrum.
(Universidade Federal de PernambucoRecife, 2012-11-11)
Solvent effects are of essential importance in many different aspects of physics,
chemistry, biology and material sciences. The developments of quantum chemistry
methods originally devised for studying isolated molecules ...
Structure and weak hydrogen bonds in liquid acetaldehyde
(2004-08-30)
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 ...