to improve drug selectivity toward target cells, one interesting approach for drug delivery is to use polymer nanoparticles. a two-layered oniom becke3- lyp: uff calculation was carried out to study the structural and thermodynamic properties of the interaction between acetamide derivatives and the pca-peg-pca copolymers. the interaction enthalpies and the gibbs free energies between acetamide ...

The study of photoinitiated electron transfer in donor-bridge-acceptor molecules has helped elucidate the distance dependence of electron transfer rates and behavior of various electron transfer mechanisms. In all reported cases, the energies of the bridge electronic states involved in the electron transfer change dramatically as the length of the bridge is varied. We report here, in contrast, ...

We report experimental results for electron scattering from formic acid (HCOOH). A set of differential cross-sections is provided for elastic scattering at incident electron energies from 1.8 to 50 eV. Integral and momentum transfer cross-sections have also been derived from these results. Our results are compared, where possible, with recent theoretical calculations.

We report experimental results for electron scattering from formic acid (HCOOH). A set of differential cross-sections is provided for elastic scattering at incident electron energies from 1.8 to 50 eV. Integral and momentum transfer cross-sections have also been derived from these results. Our results are compared, where possible, with recent theoretical calculations.

Bimolecular nucleophilic substitution (SN2) and proton transfer are fundamental processes in chemistry and F- + CH3I is an important prototype of these reactions. Here we develop the first full-dimensional ab initio analytical potential energy surface (PES) for the F- + CH3I system using a permutationally invariant fit of high-level composite energies obtained with the combination of the explic...

The energetic landscape of charge transfer (CT) states at the interface electron donating and accepting domains in organic optoelectronic devices is crucial for their performance. Central questions -- such as role static disorder vibrational effects are under ongoing dispute. This study provides an in-depth analysis temperature dependent broadening spectroscopic absorption emission features CT ...

In this study, B12N12 Nano ring has been selected because it consist of four 6-side rings and polar bonds B-N which in comparison with non-polar bonds C-C, is more suitable for the study of the absorption of other compounds. So reactivity and stability of Benzene alone and in the presence B12N12 nano ring field checked. To determine the non-bonded interaction energies between Benzene and B12N12...

We report experimental results for electron scattering from tetrafluoroethylene, C2F4, obtained from measurements in two laboratories. An extensive set of differential, integral, and momentum transfer cross sections is provided for elastic scattering for incident electron energies from 1 to 100 eV and inelastic (vibrational excitation) scattering for incident electron energies at 3, 6, 7.5, 8, ...

Fast potassium atoms donate an electron to CCl(3)NO(2) molecules to form K(+) ions and the negative ions O(-), Cl(-), NO(2) (-), CCl(3) (-), CCl(2)NO(2) (-), CCl(3)NO(-), and CCl(3)NO(2) (-). Threshold energies are measured for these ions and electron affinities for CCl(2)NO(2) (-), CCl(3)NO(-), and CCl(3)NO(2) (-) are estimated to be 2.35, 2.35, and 1.89 eV (+/-0.6 eV), respectively. The thres...