Effect of adiabaticity on electron dynamics in zinc mycoglobin
Article Abstract:
Electron-vibration coupling in zinc substituted myoglobin is calculated using a quantum mechanical/molecular mechanical method. A range of experiments and calculations were performed to explain the discrepancies, which conclude that the discrepancy originates from adiabatic coupling of the two nearly degenerate electron transitions.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Electron delocalization in one-electron oxidized aniline oligomers, paradigms for polyaniline. A study by paramagnetic resonance in fluid solution
Article Abstract:
The experimental data shows that, in the radical cations of oligoanilines 1-7, electron delocalization occurs only to a small extent. The paramagnetic stages of dimers, tetramers, and hexamers are studied by EPR/ENDOR spectroscopy in fluid solution and DFT calculations.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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Calculation of intermolecular interaction energies by direct numerical integration over electron densities. 2. An improved polarization model and the evaluation of dispersion and repulsion energies
Article Abstract:
A new procedure called the semiclassical density sums (SCDS) method, is presented in this study. This is based on the quantum mechanical results in formulas of classical electrostatics.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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