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- W10348685 abstract "We performed DFT calculations using Amsterdam density functional (ADF) program for several polymers to compare valence X-ray photoelectron, C Kα emission spectra and core-electron binding energies (CEBE)s due to QM/MM method with ones due to our previous geometry optimization. The simulation spectra are in good accordance with experimental ones. We also obtained reasonable WD values of some polymers from the difference between calculated CEBE values for models in our previous geometry optimization and experimental ones." @default.
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- W10348685 date "2005-03-01" @default.
- W10348685 modified "2023-09-24" @default.
- W10348685 title "X-Ray Photoelectron and Carbon Kα Emission Spectral Analysis of Polymers by DFT Calculations using QM/MM Method" @default.
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