Combined molecular and periodic DFT analysis of the adsorption of co macrocycles on graphene-Reference-Cited by-同舟云学术

Combined molecular and periodic DFT analysis of the adsorption of co macrocycles on graphene

Published:2017-11-01 Issue:2 Volume:39 Page:130-138
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Calborean Adrian¹,Morari Cristian¹^ORCID,Maldivi Pascale²^ORCID

Affiliation:

1. National Institute for Research and Development of Isotopic and Molecular Technologies, Department of Molecular and Biomolecular Physics, Donat 67-103; Cluj-Napoca 400293 Romania

2. University of Grenoble Alpes, CEA, CNRS, INAC, SYMMES; Grenoble F-38000 France

Funder

ANR

UEFISCDI

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Reference89 articles.

1. Two-dimensional gas of massless Dirac fermions in graphene

2. Electric Field Effect in Atomically Thin Carbon Films

3. Electronic Confinement and Coherence in Patterned Epitaxial Graphene

4. Localized state and charge transfer in nitrogen-doped graphene

5. The electronic properties of graphene

Cited by 7 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Investigating the interplay between charge transfer and CO₂ insertion in the adsorption of a NiFe catalyst for CO₂ electroreduction on a graphite support through DFT computational approaches;Journal of Computational Chemistry;2024-04-02

2. Concerted Proton-Coupled Electron Transfer to a Graphite Adsorbed Metalloporphyrin Occurs by Band to Bond Electron Redistribution;ACS Central Science;2023-04-19

3. Modeling the roles of rigidity and dopants in single-atom methane-to-methanol catalysts;Journal of Materials Chemistry A;2022

4. DFT Quantum-Chemical Modeling Molecular Structures of Cobalt Macrocyclic Complexes with Porphyrazine or Its Benzo-Derivatives and Two Oxygen Acido Ligands;International Journal of Molecular Sciences;2020-11-29

5. Different Pathways for CO2 Electrocatalytic Reduction by Confined CoTMPyP in Electrodeposited Reduced Graphene Oxide;ACS Applied Energy Materials;2019-09-12