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de Oliveira, Cláudio, de Lima, Guilherme Ferreira, de Abreu, Heitor Avelino, Duarte, Hélio Anderson (2012) Reconstruction of the Chalcopyrite Surfaces—A DFT Study. The Journal of Physical Chemistry C, 116 (10). 6357-6366 doi:10.1021/jp300713z

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Reference TypeJournal (article/letter/editorial)
TitleReconstruction of the Chalcopyrite Surfaces—A DFT Study
JournalThe Journal of Physical Chemistry C
Authorsde Oliveira, CláudioAuthor
de Lima, Guilherme FerreiraAuthor
de Abreu, Heitor AvelinoAuthor
Duarte, Hélio AndersonAuthor
Year2012 (March 15)Volume116
Issue10
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/jp300713zSearch in ResearchGate
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Mindat Ref. ID3907598Long-form Identifiermindat:1:5:3907598:3
GUID0
Full Referencede Oliveira, Cláudio, de Lima, Guilherme Ferreira, de Abreu, Heitor Avelino, Duarte, Hélio Anderson (2012) Reconstruction of the Chalcopyrite Surfaces—A DFT Study. The Journal of Physical Chemistry C, 116 (10). 6357-6366 doi:10.1021/jp300713z
Plain Textde Oliveira, Cláudio, de Lima, Guilherme Ferreira, de Abreu, Heitor Avelino, Duarte, Hélio Anderson (2012) Reconstruction of the Chalcopyrite Surfaces—A DFT Study. The Journal of Physical Chemistry C, 116 (10). 6357-6366 doi:10.1021/jp300713z
In(2012, March) The Journal of Physical Chemistry C Vol. 116 (10) American Chemical Society (ACS)

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de Lima, Guilherme Ferreira, de Oliveira, Cláudio, de Abreu, Heitor Avelino, Duarte, Hélio Anderson (2011) Water Adsorption on the Reconstructed (001) Chalcopyrite Surfaces. The Journal of Physical Chemistry C, 115 (21). 10709-10717 doi:10.1021/jp201106e
Guimarães, Luciana, de Abreu, Heitor Avelino, Duarte, Hélio Anderson (2007) Fe(II) hydrolysis in aqueous solution: A DFT study. Chemical Physics, 333. 10-17 doi:10.1016/j.chemphys.2006.12.023
de Oliveira, Cláudio, Salahub, Dennis R., de Abreu, Heitor A., Duarte, Hélio A. (2014) Native Defects in α-Mo2C: Insights from First-Principles Calculations. The Journal of Physical Chemistry C, 118 (44). 25517-25524 doi:10.1021/jp507947b
De Abreu, Heitor Avelino, Guimarães, Luciana, Duarte, Hélio Anderson (2006) Density-Functional Theory Study of Iron(III) Hydrolysis in Aqueous Solution. The Journal of Physical Chemistry A, 110 (24). 7713-7718 doi:10.1021/jp060714h
de Lima, Guilherme Ferreira, Duarte, Hélio Anderson, Pettersson, Lars G. M. (2018) X-ray Absorption Near-Edge Spectroscopy Calculations on Pristine and Modified Chalcopyrite Surfaces. The Journal of Physical Chemistry C, 122 (35). 20200-20209 doi:10.1021/acs.jpcc.8b02191
de Lima, Guilherme F., Mavrandonakis, Andreas, de Abreu, Heitor A., Duarte, Hélio A., Heine, Thomas (2013) Mechanism of Alcohol–Water Separation in Metal–Organic Frameworks. The Journal of Physical Chemistry C, 117 (8). 4124-4130 doi:10.1021/jp312323b
Gonçalves, Paulo Roberto Garcês, De Abreu, Heitor Avelino, Montoro, Luciano Andrey, Silva, Gabriela Cordeiro, de Mello Ferreira, Angela, Duarte, Hélio Anderson (2024) Exploring the electrochemical properties and lithium insertion mechanisms in akaganeite (β-FeOOH) – a combined DFT/experimental study. Physical Chemistry Chemical Physics, 26 (45). doi:10.1039/d4cp02947j
Garcês Gonçalves, Paulo Roberto, De Abreu, Heitor Avelino, Duarte, Hélio Anderson (2018) Stability, Structural, and Electronic Properties of Hausmannite (Mn3O4) Surfaces and Their Interaction with Water. The Journal of Physical Chemistry C, 122 (36). 20841-20849 doi:10.1021/acs.jpcc.8b06201
de Oliveira, Cláudio, Duarte, Hélio Anderson (2010) Disulphide and metal sulphide formation on the reconstructed (001) surface of chalcopyrite: A DFT study. Applied Surface Science, 257. 1319-1324 doi:10.1016/j.apsusc.2010.08.059
Guimarães, Walber Gonçalves, Ferreira de Lima, Guilherme, Duarte, Hélio Anderson (2023) Probing the Local Environment of Al-Substitution into Ferrihydrite Using DFT + U Calculations. The Journal of Physical Chemistry C, 127 (6) 3285-3294 doi:10.1021/acs.jpcc.2c08276
de Oliveira, Aline, de Lima, Guilherme Ferreira, De Abreu, Heitor Avelino (2018) Structural and electronic properties of M-MOF-74 (M = Mg, Co or Mn). Chemical Physics Letters, 691. 283-290 doi:10.1016/j.cplett.2017.11.027
 
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