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- W1964580222 abstract "Quantum chemical ab initio calculations and investigations of several organic photoelectron donor, electron acceptor molecules and their supermolecules connecting via the electron insulator bridges were performed using Hartree-Fock (HF) and density functional theory (DFT) methods. The optimized ground state geometry was as initial optimizing geometry in the first excited state using ab initio configuration interaction single-excitation (CIS) method. The results of single molecule and supermolecule calculations were used for the design and ab initio calculations of two-, three-, four- and six-variable anisotropic random-walk molecular devices based on stilbene and azo-dye molecules. Two kinds of logically AND controlled molecular random-walkers were designed." @default.
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- W1964580222 date "2000-12-01" @default.
- W1964580222 modified "2023-09-26" @default.
- W1964580222 title "Quantum Chemical Design of Multivariable Anisotropic Random-Walk Molecular Devices Based on Stilbene and Azo-Dyes" @default.
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- W1964580222 doi "https://doi.org/10.1080/10587250008023641" @default.
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