Intermolecular potential to represent collisions of protonated peptide ions with fluorinated alkane surfaces

Article Abstract:

An intramolecular potential for the interaction of a protonated peptide ion with a fluorinated alkane surface can be constructed from the two-body potentials which include MP2/aug-cc-pVTZ and CCSD(T)/aug-cc-pVTZ. Intramolecular potentials, for which CF4 is treated as a united atom, are developed by isotropically averaging the CF4 orientation for each of the explicit atom potential energy curves.

Alkanes, Chemical properties, Fluorination

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Ab initio study of long-distance electron tunneling in a model peptide system

Article Abstract:

The method of tunneling currents is applied to study electron tunneling dynamics in a model organometallic donor-bridge-acceptor system. This method consists of an ab initio electronic structure calculation of the spatial distribution of quantum mechanical flux in the tunneling transition occurring in the system.

Usage, Quantum theory, Quantum mechanics

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Optimization of nonlinear optical properties by substituent position, geometry and symmetry of the molecule: An ab initio study

Article Abstract:

Static polarizability and first- and second-order hyperpolarizability tensors are computed at the correlated level for a series of para-nitroaniline derivatives. The importance of including electron correlation effects in the determination of equilibrium structure and the molecular properties is investigated.

Photonics, Nonlinear optics, Structure

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