Buscar
Mostrando ítems 1-10 de 46
Dissociation free energy profiles for water and methanol on TiO2 surfaces
(American Chemical Society, 2010-07)
The umbrella sampling methodology is applied in the framework of density functional theory and Car-Parrinello molecular dynamics simulations to obtain the free energy profiles for the dissociation of methanol and water on ...
Simulación atomística de procesos heterogéneos en superficies
(Facultad de Ciencias Exactas y Naturales. Universidad de Buenos Aires, 2010)
Monoxide carbon frequency shift as a tool for the characterization of TiO2 surfaces: Insights from first principles spectroscopy
(American Institute of Physics, 2013-03)
The adsorption and vibrational frequency of CO on defective and undefective titanium dioxide surfaces is examined applying first-principles molecular dynamics simulations. In particular, the vibrational frequencies are ...
Estudo teórico da solvatação aquosa da norepinefrina e das propiedades fotofísicas da epinefrina utilizando a Dinâmica Molecular de Car-Parrinello
(2019-06-05)
Neurotransmissores atuam como mensageiros químicos entre células nervosas e sua estimulação prepara o organismo para uma situação de luta ou fuga. Tanto a epinefrina quanto a norepinefrina, também conhecidas como estimulantes ...
First-principles molecular dynamics simulations at solid-liquid interfaces with a continuum solvent
(American Institute of Physics, 2009-12)
Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet no implementations have been reported capable to perform molecular dynamics at solid-liquid interfaces. We ...
Excited state electronic polarization and reappraisal of the n <- pi* emission of acetone in water
(ELSEVIER SCIENCE BV, 2010)
Electronic polarization of the acetone molecule in the excited n -> pi* state is considered and its influence on the solvent shift in the emission spectrum is analyzed. Using an iterative procedure the electronic polarizations ...
Estudo dinâmico, eletrônico e cinético dos complexos curcumina-metanol e teobromina-água
(2018-09-28)
O estudo de moléculas biologicamente ativas é de particular importância em química, medicina, farmacologia e biologia molecular. Nesse trabalho são abordadas duas moléculas orgânicas que apresentam várias propriedades ...
The Role of Molecular Conformation and Polarizable Embedding for One- and Two-Photon Absorption of Disperse Orange 3 in Solution
(AMER CHEMICAL SOCWASHINGTON, 2012)
Solvent effects on the one- and two-photon absorption (IPA and 2PA) of disperse orange 3 (DO3) in dimethyl sulfoxide (DMSO) are studied using a discrete polarizable embedding (PE) response theory. The scheme comprises a ...