Now showing items 1-10 of 15020
SERS mapping in langmuir-blodgett films and single-molecule detection
Plasmon-enhanced spectroscopic techniques have expanded single-molecule detection (SMD) and are revolutionizing areas such as bio-imaging and single-cell manipulation. Surface-enhanced (resonance) Raman scattering (SERS ...
INTERPRETATION OF INFRARED INTENSITIES BASED ON THE ATOMIC POLAR TENSOR PARTITION - THE HOH MOLECULE, CH3OH MOLECULE, NH2OH MOLECULE, OHOH MOLECULE AND FOH MOLECULE
(Elsevier Science BvAmsterdamHolanda, 1990)
Theoretical Study of the Molecules in Solution and Phospholipid Bilayers
(Sociedade Brasileira de Bioquímica e Biologia MolecularFoz do Iguaçu, 2013-05-18)
Using Molecular Dynamics simulations and Quantum Mechanical calculations, we study the behavior of molecules with biophysical and pharmacological interest in solution and in phospholipid bilayer.
Electrostatic potentials and polarization effects in proton-molecule interactions by means of multipoles from the quantum theory of atoms in molecules
Some atomic multipoles (charges, dipoles and quadrupoles) from the Quantum Theory of Atoms in Molecules (QTAIM) and CHELPG charges are used to investigate interactions between a proton and a molecule (F2, Cl2, BF, AlF, ...
Application of the method of continued fractions to electron scattering by polyatomic molecules
(Elsevier Science BvAmsterdamHolanda, 2001)
Adsorption of 2-thiophene curcuminoid molecules on a Au(111) surface
We provide a systematic ab initio study on the adsorption of 2-thiophene curcuminoid (2-thphCCM) molecules on a Au(111) surface. In this work we present the determination of the optimal configuration of a single molecule ...
A problematic issue for atoms in molecules: Impact of (quasi-)degenerate states on Quantum Theory Atoms in Molecules and Hirshfeld-I properties
We examine the dependence of atomic properties derived from the Quantum Theory of Atoms in Molecules and the Hirshfeld-I method on the existence of (quasi-)degenerate states. As atomic charges are mostly used to quickly ...
Response to: Comment on The effect of confinement on the electronic energy and polarizability of a hydrogen molecular ion'
In this reply we clarify questions point out in the Comment on: The Effect of Confinement on the Electronic Energy and Polarizability of a Hydrogen Molecular Ion by J. F. da Silva, F. R. Silva and E. Drigo Filho, Int. J. ...
Chitosan/silver nanocomposites for colorimetric detection of glucose molecules
(Elsevier B.V., 2019)
This study was about the simple method for the rapid colorimetric and visual detection of glucose molecules in water medium. Silver nanoparticles were spread on the chitosan surface (CS/Ag NCs) and it was characterized by ...