First-principle DFT and MP2 modeling of infrared reflection-absorption spectra of oriented helical ethylene glycol oligomers
Article Abstract:
First-principle modeling is used to obtain a comprehensive understanding of infrared reflection absorption (RA) spectra of helical oligo(ethylene glycol) (OEG) containing self-assembled monolayer (SAMs). The results provide an improved understanding of the orientation and conformation of the molecular building blocks within OEG-containing assemblies which is crucial for being able to predict the folding and phase characteristics and interaction of OEG-SAMs with water and proteins.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Adsorption of dimethyl methylphosphonate on self-assembled alkanethiolate monolayers
Article Abstract:
Research was conducted to examine the adsorption of dimethyl methylphosphonate, a model molecule for sarin, on three different organic interfaces. The preparation by solution self-assembly of alkanethiols on gold was followed by a surface acoustic wave mass sensor and infrared reflection-absorption spectroscopy at room temperature. Results indicate that the used self-assembled monolayers are suitable for a detailed interaction study.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
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Theoretical study on reactions of nitroethylene with the Si(100)-2 by 1 surface
Article Abstract:
The possible reaction pathways of nitroethylene with the Si(100)-2 by 1 surface are examined by unrestricted density functional theory. The isomerization reactions of the addition products are investigated and the obtained results help in examining the factors governing the competition and selectivity to organic reactions on the reconstructed Si(100) surface.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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- Abstracts: CO adsorption on Ru-modified Pt(100) surfaces: infrared reflection absorption studies in ultrahigh vacuum. Electrochemistry in ultrahigh vacuum: Underpotential deposition of Al on polycrystalline W and Au from room temperature AlCl3/1-ethyl-3-methlimidazoli7um chloride melts
- Abstracts: Effects of dipole moment, linkers, and chromophores at side chains on long-range electron transfer through helical peptides
- Abstracts: Surface plasmon enhancement of two- and three-photon absorption of Hoechst 33 258 dye in activated gold colloid solution
- Abstracts: Second harmonic generation-based coherent vibrational spectroscopy for a liquid interface under the nonresonant pump condition
- Abstracts: Chemical reactions and adsorption geometries of pyrrole on Ge(100). Synthesis and characterization of porous magnesium hydroxide and oxide nanoparticles