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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
User Contributions:
Comment about this article or add new information about this topic:
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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
User Contributions:
Comment about this article or add new information about this topic:
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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Underpotential deposition of Cu on boron-doped diamond thin films. Anion effects on the kinetics of mercury underpotential deposition on Au(111) electrodes
- Abstracts: Theoretical study of the mechanisms of ethylene polymerization with metallocene-type catalysts. Derivation of an optimized potential model for phase equilibria (OPPE) for sulfides and thiols
- Abstracts: The deformation and adhesion of randomly rough and patterned surfaces. Interaction and deformation of elastic bodies: origin of adhesion hysteresis
- Abstracts: Interpretation by the solvophobic theory on the linear additive representation of the logarithm of ion-pair extraction constant with individual contribution of cation, anion, and organic solvent
- Abstracts: Thermodynamic properties underlying the alpha-helix-to-beta-sheet transition, aggregation, and amyloidgenesis of polulysine as probed by calorimetry, densimetry, and ultrasound velocimetry