Theoretical Investigations of the Effect of a Homologous Series of Anionic Surfactants on the Metabolism Bioactivity of Chromobacterium violaceum

Basheer, Muftah M.; Perles, Carlos Eduardo; Volpe, Pedro L. O.; Airoldi, Cláudio

doi:10.1007/s10953-006-9023-3

Cited by 4 publications

(2 citation statements)

References 17 publications

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“…A schematic representation is given to describe the charge transfer effect for the enhanced Raman vibration of the 969 cm −1 mode (see Figure 6). The HOMO and LUMO levels of SDS are 7.66 and 2.88 eV, respectively, from the vacuum energy level42. The work function of Ag has been reported as 4.26 eV43.…”

Section: Discussionmentioning

confidence: 99%

Raman scattering of linear chains of strongly coupled Ag nanoparticles on SWCNTs

Valmalette

Tan

Abe

et al. 2014

Sci Rep

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We compare the Raman scattering properties of hybrid nanostructures consisting of Ag nanoparticles (NPs) in disordered and aligned arrangements on single-walled carbon nanotubes (SWCNTs) as a result of chemical and photoreduction methods. In the latter case, the unique structure of the very small Ag NP (from 4 to 7 nm) chains generated an extremely large mode at 969 cm−1 that was assigned to the sulphate-silver interaction at the NP surface. Another strong mode was present at 1201 cm−1 and was assigned to an IR-active mode of sodium dodecyl sulphate (SDS); this mode was observed because the symmetry changes altered the selection rules. We demonstrate that both the UV photoreduction of silver and the presence of SWCNTs are necessary to produce this very strong Raman scattering. The Raman modes of the SWCNTs are also significantly modified by the presence of Ag NP chains along the nanotubes.

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Section: Discussionmentioning

confidence: 99%

Raman scattering of linear chains of strongly coupled Ag nanoparticles on SWCNTs

Valmalette

Tan

Abe

et al. 2014

Sci Rep

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“…In the past several years, it has become clear that, with the availability of increasingly powerful computers and improvements in computational methods, it will soon be possible to perform high-level ab initio calculations on large biological systems. Indeed, many DFT studies on biological systems have been carried out, − and some preliminary large-scale biological studies, treating entire proteins, have already been performed using ab initio methods. − Density functional theory (DFT) methods scale favorably with molecular size compared to Hartree−Fock and post-Hartree−Fock methods and have the further advantage over the Hartree−Fock method of describing electron correlation effects. , For these reasons, DFT is the ab initio technique most well-suited for studies on large compounds and promises to be at the forefront of ab initio investigations on biologically relevant systems such as proteins and DNA.…”

Section: Introductionmentioning

confidence: 99%

Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular Properties

Riley

Holt

Merz

2007

J. Chem. Theory Comput.

313

247

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The reliable prediction of molecular properties is a vital task of computational chemistry. In recent years, density functional theory (DFT) has become a popular method for calculating molecular properties for a vast array of systems varying in size from small organic molecules to large biological compounds such as proteins. In this work we assess the ability of many DFT methods to accurately determine atomic and molecular properties for small molecules containing elements commonly found in proteins, DNA, and RNA. These properties include bond lengths, bond angles, ground state vibrational frequencies, electron affinities, ionization potentials, heats of formation, hydrogen bond interaction energies, conformational energies, and reaction barrier heights. Calculations are carried out with the 3-21G*, 6-31G*, 3-21+G*, 6-31+G*, 6-31++G*, cc-pVxZ, and aug-cc-pVxZ (x=D,T) basis sets, while bond distance and bond angle calculations are also done using the cc-pVQZ and aug-cc-pVQZ basis sets. Members of the popular functional classes, namely, LSDA, GGA, meta-GGA, hybrid-GGA, and hybrid-meta-GGA, are considered in this work. For the purpose of comparison, Hartree-Fock (HF) and second order many-body perturbation (MP2) methods are also assessed in terms of their ability to determine these physical properties. Ultimately, it is observed that the split valence bases of the 6-31G variety provide accuracies similar to those of the more computationally expensive Dunning type basis sets. Another conclusion from this survey is that the hybrid-meta-GGA functionals are typically among the most accurate functionals for all of the properties examined in this work.

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Interfacial built-in electric field in 2D Ni(OH)2 heterojunction with the sodium organic compound for enhanced oxygen evolution catalysis

Zhou,

Zhang,

Ren

et al. 2025

Chemical Engineering Journal

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Theoretical Investigations of the Effect of a Homologous Series of Anionic Surfactants on the Metabolism Bioactivity of Chromobacterium violaceum

Cited by 4 publications

References 17 publications

Raman scattering of linear chains of strongly coupled Ag nanoparticles on SWCNTs

Raman scattering of linear chains of strongly coupled Ag nanoparticles on SWCNTs

Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular Properties

Interfacial built-in electric field in 2D Ni(OH)2 heterojunction with the sodium organic compound for enhanced oxygen evolution catalysis

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