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1

Stability, Structural and Electronic Properties of Hausmannite (Mn 3 O 4 ) Surfaces and Their Interaction with Water

Garcês Gonçalves, Paulo Roberto, De Abreu, Heitor Avelino, Duarte, Hélio Anderson

Journal:

The Journal of Physical Chemistry C

Année:

2018

Langue:

english

Fichier:

PDF, 3.92 MB

english, 2018

2

An approach based on genetic algorithms and DFT for studying clusters: (H2O)n (2 ⩽ n ⩽ 13) cluster analysis

Elcio Sabato de Abreu e Silva, Hélio Anderson Duarte, Jadson Cláudio Belchior

Journal:

Chemical Physics

Année:

2006

Langue:

english

Fichier:

PDF, 350 KB

english, 2006

3

Platinum(II) complexes with fluoroquinolones: Synthesis and characterization of unusual metal–piperazine chelates

Lígia Maria Mendonça Vieira, Mauro Vieira de Almeida, Heitor Avelino de Abreu, Hélio Anderson Duarte, Richard Michael Grazul, Ana Paula Soares Fontes

Journal:

Inorganica Chimica Acta

Année:

2009

Langue:

english

Fichier:

PDF, 288 KB

english, 2009

4

Disulphide and metal sulphide formation on the reconstructed (0 0 1) surface of chalcopyrite: A DFT study

Cláudio de Oliveira, Hélio Anderson Duarte

Journal:

Applied Surface Science

Année:

2010

Langue:

english

Fichier:

PDF, 1.34 MB

english, 2010

5

Fe(II) hydrolysis in aqueous solution: A DFT study

Luciana Guimarães, Heitor Avelino de Abreu, Hélio Anderson Duarte

Journal:

Chemical Physics

Année:

2007

Langue:

english

Fichier:

PDF, 648 KB

english, 2007

6

DFT study of the V(IV)/V(V) oxidation mechanism in the presence of N-hydroxyacetamide

Antonio Luiz Oliveira de Noronha, Hélio Anderson Duarte

Journal:

Journal of Inorganic Biochemistry

Année:

2005

Langue:

english

Fichier:

PDF, 338 KB

english, 2005

7

Tunable discotic building blocks for liquid crystalline displays

Sibylle Gemming, Michael Schreiber, Werner Thiel, Thomas Heine, Gotthard Seifert, Heitor Avelino de Abreu, Helio Anderson Duarte

Journal:

Journal of Luminescence

Année:

2004

Langue:

english

Fichier:

PDF, 192 KB

english, 2004

8

Interaction of MSn (MRu, Rh, Pd) dimers with CH2 and CF2: A density functional study

Eder Severino Xavier, Hélio Anderson Duarte

Journal:

International Journal of Quantum Chemistry

Année:

2003

Langue:

english

Fichier:

PDF, 180 KB

english, 2003

9

DFT/PCM investigation of the Mn(II) chemical speciation in aqueous solution

Heitor Avelino de Abreu, Luciana Guimarães, Hélio Anderson Duarte

Journal:

International Journal of Quantum Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 252 KB

english, 2008

10

DFT study of vanadyl (IV) complexes with low molecular mass ligands: Picolinate, oxalate, malonate, and maltolate

Guilherme Dos Santos Rodrigues, Ivan da Silva Cunha, Guilherme Gomes Silva, Antonio Luiz Oliveira de Noronha, Heitor Avelino de Abreu, Hélio Anderson Duarte

Journal:

International Journal of Quantum Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 247 KB

english, 2011

11

Structural characteristics of chalcopyrite from a Cu(Au) ore deposit in the Carajás Mineral Province, Brazil

Andreza Aparecida Ribeiro, Diana Quintão Lima, Hélio Anderson Duarte, Enver Murad, Márcio César Pereira, Marcos Tadeu de Freitas Suita, José Domingos Ardisson, José Domingos Fabris

Journal:

Hyperfine Interactions

Année:

2011

Langue:

english

Fichier:

PDF, 263 KB

english, 2011

12

Sulfuric and hydrochloric acid adsorption on the reconstructed sulfur terminated (001) chalcopyrite surface

Guilherme Ferreira de Lima, Cláudio de Oliveira, Heitor Avelino de Abreu, Hélio Anderson Duarte

Journal:

International Journal of Quantum Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 1.07 MB

english, 2012

13

Stability of hydroxylamine isomers in aqueous solution: Ab initio study using continuum, cluster-continuum and Shells Theory of Solvation

Guilherme Ferreira de Lima, Josefredo R. Pliego Jr., Hélio Anderson Duarte

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 208 KB

english, 2011

14

Interaction between bradykinin potentiating nonapeptide (BPP9a) and β-cyclodextrin: A structural and thermodynamic study

Ivana Lula, Frederico B. De Sousa, Ângelo M.L. Denadai, Guilherme Ferreira de Lima, Hélio Anderson Duarte, Thiago R. dos Mares Guia, Adelaide Faljoni-Alario, Marcelo M. Santoro, Antônio C.M. de Camarg

Journal:

Materials Science and Engineering: C

Année:

2012

Langue:

english

Fichier:

PDF, 1.41 MB

english, 2012

15

Reconstruction of the Chalcopyrite Surfaces—A DFT Study

de Oliveira, Cláudio, de Lima, Guilherme Ferreira, de Abreu, Heitor Avelino, Duarte, Hélio Anderson

Journal:

The Journal of Physical Chemistry C

Année:

2012

Langue:

english

Fichier:

PDF, 4.65 MB

english, 2012

16

Chemical Speciation of Metal Complexes from Chemical Shift Calculations: The Interaction of 2-Amino- N -hydroxypropanamide with V(V) in Aqueous Solution

Duarte, Hélio Anderson, Vankova, Nina, Ferreira, Isabella Pires, Paniago, Eucler B., Heine, Thomas

Journal:

Journal of Physical Chemistry B

Année:

2013

Langue:

english

Fichier:

PDF, 2.18 MB

english, 2013

17

Density-Functional Theory Study of Iron(III) Hydrolysis in Aqueous Solution

De Abreu, Heitor Avelino, Guimarães, Luciana, Duarte, Hélio Anderson

Journal:

Journal of Physical Chemistry A

Année:

2006

Langue:

english

Fichier:

PDF, 177 KB

english, 2006

18

Structural and Thermodynamic Analysis of the First Mononuclear Aqueous Aluminum Citrate Complex Using DFT Calculations †

de Noronha, Antonio Luiz Oliveira, Guimarães, Luciana, Duarte, Hélio Anderson

Journal:

Journal of Chemical Theory and Computation

Année:

2007

Langue:

english

Fichier:

PDF, 286 KB

english, 2007

19

Pyrite Oxidation Mechanism by Oxygen in Aqueous Medium

Dos Santos, Egon Campos, de Mendonça Silva, Juliana Cecília, Duarte, Hélio Anderson

Journal:

The Journal of Physical Chemistry C

Année:

2016

Langue:

english

Fichier:

PDF, 2.20 MB

english, 2016

20

A DFT Study of Hydrogen Assisted Dissociation of CO by HCO, COH and HCOH Formation on Fe (100)

Amaya-Roncancio, Sebastian, Linares, Daniel H., Duarte, Helio Anderson, Sapag, Karim

Journal:

The Journal of Physical Chemistry C

Année:

2016

Langue:

english

Fichier:

PDF, 2.04 MB

english, 2016

21

Fluorescent Oxazoles from Quinones for Bioimaging Applications

Neto, Brenno A. D., Dias, Gleiston, Pinho, Pamella, Duarte, Helio Anderson, Resende, Jarbas Magalhães, Rosa, Andressa, Corrêa, José, Silva Junior, Eufranio

Journal:

Année:

2016

Langue:

english

Fichier:

PDF, 2.26 MB

english, 2016

22

Polyoxomolybdate formation – A thermodynamic analysis from density functional/PCM calculations

Steffler, Fernando, de Lima, Guilherme Ferreira, Duarte, Hélio Anderson

Journal:

Chemical Physics Letters

Année:

2017

Langue:

english

Fichier:

PDF, 684 KB

english, 2017

23

Surfaces and Morphologies of Covellite (CuS) Nanoparticles by means of ab initio Atomistic Thermodynamics

Morales-Garcia, Angel, He, Junjie, Soares Júnior, Antônio Lenito, Duarte, Hélio Anderson

Journal:

Année:

2017

Langue:

english

Fichier:

PDF, 1016 KB

english, 2017

24

Stability and Effects of Subsurface Oxygen in Oxide-Derived Cu Catalyst for CO 2 Reduction

Liu, Chang, Lourenço, Maicon Pierre, Hedström, Svante, Cavalca, Filippo, Diaz-Morales, Oscar, Duarte, Hélio Anderson, Nilsson, Anders, Pettersson, Lars G.M.

Journal:

The Journal of Physical Chemistry C

Année:

2017

Langue:

english

Fichier:

PDF, 902 KB

english, 2017

25

Unveiling the Structural and Electronic Properties of the B-Nb 2 O 5 Surfaces and Their Interaction with H 2 O and H 2 O 2

Bastos Pinto, Mirele, Soares Jr., Antonio Lenito, Quintão, Matheus Campos, Duarte, Hélio Anderson, De Abreu, Heitor Avelino

Journal:

The Journal of Physical Chemistry C

Année:

2018

Langue:

english

Fichier:

PDF, 1.77 MB

english, 2018

26

Structural, Electronic, and Mechanical Properties of Inner Surface Modified Imogolite Nanotubes

da Silva, Maurício Chagas, dos Santos, Egon Campos, Lourenço, Maicon Pierre, Gouvea, Mateus Pereira, Duarte, Hélio Anderson

Journal:

Frontiers in Materials

Année:

2015

Langue:

english

Fichier:

PDF, 2.24 MB

english, 2015

27

Stability, Structural and Electronic Properties of Hausmannite (Mn 3 O 4 ) Surfaces and Their Interaction with Water

Garcês Gonçalves, Paulo Roberto, De Abreu, Heitor Avelino, Duarte, Hélio Anderson

Journal:

The Journal of Physical Chemistry C

Année:

2018

Fichier:

PDF, 3.92 MB

2018

28

X-ray Absorption Near-Edge Spectroscopy Calculations on Pristine and Modified Chalcopyrite Surfaces

Lima, Guilherme Ferreira de, Duarte, Hélio Anderson, Pettersson, Lars Gunnar Moody

Journal:

The Journal of Physical Chemistry C

Année:

2018

Langue:

english

Fichier:

PDF, 30.00 MB

english, 2018

29

Índices de reatividade química a partir da teoria do funcional de densidade: formalismo e perspectivas

Duarte, Hélio Anderson

Journal:

Année:

2001

Fichier:

PDF, 242 KB

2001

30

A placa Arduino: uma opção de baixo custo para experiências de física assistidas pelo PC

Souza, Anderson R. de, Paixão, Alexsander C., Uzêda, Diego D., Dias, Marco A., Duarte, Sergio, Amorim, Helio S. de

Journal:

Revista Brasileira de Ensino de Física

Année:

2011

Fichier:

PDF, 1.10 MB

2011

31

The stability and mechanism of cerium complexation with humic substances from poultry manure – A combined experimental/theoretical approach

de P. Santos, Amanda M., Bertoli, Alexandre C., Duarte, Hélio Anderson, Garcia, Jerusa S., Trevisan, Marcello G.

Journal:

Journal of Molecular Structure

Année:

2018

Langue:

english

Fichier:

PDF, 4.92 MB

english, 2018

32

Uranium separation from acid mine drainage using anionic resins – An experimental/theoretical investigation of its chemical speciation and the interaction mechanism

Carvalho Bertoli, Alexandre, Campos Quintão, Matheus, de Abreu, Heitor Avelino, Queiroz Ladeira, Ana Cláudia, Anderson Duarte, Hélio

Journal:

Journal of Environmental Chemical Engineering

Année:

2018

Langue:

english

Fichier:

PDF, 1.16 MB

english, 2018

33

Combined experimental powder X-ray diffraction and DFT data to obtain the lowest energy molecular conformation of friedelin

Oliveira, Djalma Menezes de, Mussel, Wagner da Nova, Duarte, Lucienir Pains, Silva, Grácia Divina de Fátima, Duarte, Hélio Anderson, Gomes, Elionai Cassiana de Lima, Guimarães, Luciana, Vieira Filho,

Journal:

Année:

2012

Langue:

english

Fichier:

PDF, 543 KB

english, 2012