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Дослідження електронних властивостей метало-фталоціанінів за допомогою гібридного функціонала
This work presents the ab initio study of transition-metal phthalocyanines within a PBE0 hybrid functional. The list of metal impurities includes manganese, iron, cobalt, nickel, copper, and zinc. All calculations of isolated molecules have been performed with the use of the projector augment-wave m...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Publishing house "Academperiodika"
2021
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| Subjects: | |
| Online Access: | https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2019493 |
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