Квантовохімічний кластерний підхід при дослідженні адсорбції деяких нітросполук на поверхні грані {100} α-кварцу
This quantum chemical research, carried out using the density functional theory M06-2x DFT method with the 6‑31G(d,p) basis set and the three-layer ONIOM method (Gaussian09 program package), shows that alpha-quartz can moderately adsorb some nitrogen compounds, specifically, 2,4,6-trinitrotoluene (T...
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| Date: | 2012 |
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| Main Authors: | , , , |
| Format: | Article |
| Language: | English |
| Published: |
Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine
2012
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| Online Access: | https://surfacezbir.com.ua/index.php/surface/article/view/467 |
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| Journal Title: | Surface |
| Download file: |  |