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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 117, 2019 - Issue 9-12: Dieter Cremer Memorial Issue
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Dieter Cremer Memorial

The characterization of electronic defect states of single and double carbon vacancies in graphene sheets using molecular density functional theory

Max Pinheiro JrDepartamento de Química, Instituto Tecnológico de Aeronáutica, São Paulo, BrazilView further author information
,
Daniely V. V. CardosoDepartamento de Química, Instituto Tecnológico de Aeronáutica, São Paulo, BrazilView further author information
,
Adélia J. A. AquinoDepartment of Chemistry and Biochemistry, Texas Tech University, Lubbock, TX, USA;School of Pharmaceutical Sciences and Technology, Tianjin University, Tianjin, People’s Republic of China;Institute for Theoretical Chemistry, University of ViennaVienna, AustriaView further author information
,
Francisco B. C. MachadoDepartamento de Química, Instituto Tecnológico de Aeronáutica, São Paulo, BrazilCorrespondence[email protected]
View further author information
&
Hans LischkaDepartment of Chemistry and Biochemistry, Texas Tech University, Lubbock, TX, USA;School of Pharmaceutical Sciences and Technology, Tianjin University, Tianjin, People’s Republic of China;Institute for Theoretical Chemistry, University of ViennaVienna, AustriaCorrespondence[email protected]
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Pages 1519-1531 | Received 31 Aug 2018, Accepted 03 Jan 2019, Published online: 18 Jan 2019

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Payman Nayebi, Esmaeil Zaminpayma & Mohsen Emami-Razavi. (2020) Study of graphene device electronic properties with horizontal and vertical double vacancy defects. Fullerenes, Nanotubes and Carbon Nanostructures 28:11, pages 886-890.
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Reed Nieman, Vytor P. Oliveira, Bhumika Jayee, Adelia. J. A. Aquino, Francisco B. C. Machado & Hans Lischka. (2023) High-Level Multireference Investigations on the Electronic States in Single-Vacancy (SV) Graphene Defects Using a Pyrene-SV Model. The Journal of Physical Chemistry A 127:40, pages 8287-8296.
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Jin‐Cheng Shu, Mao‐Sheng Cao, Yan‐Lan Zhang, Yu‐Ze Wang, Quan‐Liang Zhao, Xiao‐Yong Fang, Shu‐Hui Yang, Yong Qin & Jie Yuan. (2023) Atomic‐Molecular Engineering Tailoring Graphene Microlaminates to Tune Multifunctional Antennas. Advanced Functional Materials 33:15.
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Liqiu Ma, Meng Wang, Jianzheng Li, Zhibin Lu, Chunju Hou & Shengguo Zhou. (2023) DFT exploring mechanism of graphene to preserve metallic copper in the marine. Materials Today Communications 34, pages 105015.
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Liyong Tian, Xiuyu Yang, Shuai Wang & Ning Yu. (2022) Density Functional Simulation Study of Surface Wettability of Coal Molecules with Different Degrees of Defects. ACS Omega 7:50, pages 47031-47039.
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Tomonori Shirakawa & Seiji Yunoki. (2022) Local multiplet formation around a single vacancy in graphene: An effective Anderson model analysis based on the block-Lanczos DMRG method. Physical Review B 105:18.
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Moslem Zare & Reza Asgari. (2021) Probing divacancy defects in a zigzag graphene nanoribbon through an RKKY exchange interaction. Journal of Physics D: Applied Physics 54:9, pages 095302.
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Reed Nieman, Adelia J. A. Aquino & Hans Lischka. (2021) Exploration of Graphene Defect Reactivity toward a Hydrogen Radical Utilizing a Preactivated Circumcoronene Model. The Journal of Physical Chemistry A 125:5, pages 1152-1165.
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Bruno D. Milanez, Julio C. V. Chagas, Max Pinheiro Jr, Adelia J. A. Aquino, Hans Lischka & Francisco B. C. Machado. (2020) Effects on the aromaticity and on the biradicaloid nature of acenes by the inclusion of a cyclobutadiene linkage. Theoretical Chemistry Accounts 139:7.
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Chengyong Wang, Yaowen Xing, Yangchao Xia, Peng Chen, Wenhui Chen, Jinlong Tan, Chenhu Zhang & Xiahui Gui. (2020) Effect of vacancy defects on electronic properties and wettability of coal surface. Applied Surface Science 511, pages 145546.
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