Polarizable Models
Mostrando 1-7 de 7 artigos, teses e dissertações.
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1. DESENVOLVIMENTO DE UM NOVO MARCADOR LUMINESCENTE PARAMICROCISTINA-LR: um estudo teórico. / DEVELOPMENT OF A NEW luminescent PARAMICROCISTINA-LR: a theoretical study.
In this work we describe a theoretical study of lanthanide complexes with macrocyclic ligands. Spectroscopic properties of the cryptate [EuÌ(bipy)2py(CO2Et)2]3+.2H2O were investigated with semiempirical methodologies such as Sparkle, INDO/S-CIS, Judd- Ofelt model as well as Maltas models implemented in LUMPAC (Luminescence Package). This computational packa
Publicado em: 2010
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2. Simulação computacional de espectros Raman de líquidos iônicos / Molecular dynamics simulation of Raman spectra of ionic liquids
In this work, theory, experiment and simulation are conjugated to investigate ionic liquids. The observed components in the low frequency part of the spectra (the region between 0 e 200 cm-1) results from the roto-translational dynamics and from inter molecular interactions. In this sense, the vibrational spectroscopies are inserted in the context of techniq
Publicado em: 2008
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3. Polarizable molecules in the vibrational spectroscopy of water
We examine the role of electronic polarizability in water on short (tens of femtoseconds), intermediate (hundreds of femtoseconds), and long (≈1 ps) time scales by comparing molecular dynamics results to experimental data for vibrational spectroscopy of HOD in liquid D2O. Because the OH absorption frequency is sensitive to the details of the atomic forces
National Academy of Sciences.
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4. Properties of water along the liquid-vapor coexistence curve via molecular dynamics simulations using the polarizable TIP4P-QDP-LJ water model
We present an extension of the TIP4P-QDP model, TIP4P-QDP-LJ, that is designed to couple changes in repulsive and dispersive nonbond interactions to changes in polarizability. Polarizability is intimately related to the dispersion component of classical force field models of interactions, and we explore the effect of incorporating this connection explicitly
American Institute of Physics.
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5. Cooperative effects in water-biomolecule crystal systems.
Monte Carlo computer simulation techniques have been used to model non-pair-additive (cooperative) effects in the water organization around several biomolecules. Although most models for water assume pair-additive potentials, both quantum mechanical calculations and experimental data indicate that cooperative effects are not negligible in hydrogen-bounded sy
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6. Evidence for van der Waals adhesion in gecko setae
Geckos have evolved one of the most versatile and effective adhesives known. The mechanism of dry adhesion in the millions of setae on the toes of geckos has been the focus of scientific study for over a century. We provide the first direct experimental evidence for dry adhesion of gecko setae by van der Waals forces, and reject the use of mechanisms relying
National Academy of Sciences.
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7. Influence of a channel-forming peptide on energy barriers to ion permeation, viewed from a continuum dielectric perspective.
The continuum three-dielectric model for an aqueous ion channel pore-forming peptide-membrane system is extended to account for the finite length of the channel. We focus on the electrostatic influence that a channel-forming peptide may exert on energy barriers to ion permeation. The nonlinear dielectric behavior of channel water caused by dielectric saturat