Detection of simple inorganic and organic molecules over Cu-decorated circumcoronene: a combined DFT and QTAIM study-Reference-Cited by-同舟云学术

Detection of simple inorganic and organic molecules over Cu-decorated circumcoronene: a combined DFT and QTAIM study

Author:

Malček Michal¹²³⁴⁵^ORCID,Bučinský Lukáš⁶⁷⁸⁹¹⁰^ORCID,Teixeira Filipe¹²³⁴⁵^ORCID,Cordeiro M. Natália D. S.¹²³⁴⁵

Affiliation:

1. LAQV@REQUIMTE

2. Department of Chemistry and Biochemistry

3. Faculty of Sciences

4. University of Porto

5. Rua do Campo Alegre s/n

6. Institute of Physical Chemistry and Chemical Physics

7. Faculty of Chemical and Food Technology

8. Slovak University of Technology in Bratislava

9. SK-812 37 Bratislava

10. Slovak Republic

Abstract

Electronic structure, adsorption energies, PDOS & QTAIM analysis.

Funder

Vedecká Grantová Agentúra MŠVVaŠ SR a SAV

Agentúra na Podporu Výskumu a Vývoja

Fundação para a Ciência e a Tecnologia

European Regional Development Fund

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

Reference51 articles.

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