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1
Adsorption of CO, NO, and H2 on the PdnAu55-n nanoclusters DFT investigation within the van der Waals D3 corrections
Adsorption of CO, NO, and H2 on the PdnAu55-n nanoclusters DFT investigation within the van der Waals D3 corrections
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Artigo 		Adicionar ao Meu Espaço

Adsorption of CO, NO, and H2 on the PdnAu55-n nanoclusters DFT investigation within the van der Waals D3 corrections

Krys E. A Batista Juarez Lopes Ferreira da Silva; Maurício J Piotrowski

The Journal of Physical Chemistry C Washington: American Chemical Society v.123, n.12, p.7431-7439, Mar.2019

Washington 2019

Localização: IQSC - Inst. Química de São Carlos    (P18064 )(Acessar)

2
A theoretical investigation of the structural and electronic properties of 55-atom nanoclusters The examples of Y–Tc and Pt
A theoretical investigation of the structural and electronic properties of 55-atom nanoclusters The examples of Y–Tc and Pt
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A theoretical investigation of the structural and electronic properties of 55-atom nanoclusters The examples of Y–Tc and Pt

Krys E. A. Batista Maurício Jeomar Piotrowski; Anderson Silva Chaves; Juarez Lopes Ferreira da Silva

The Journal of Chemical Physics v. 144, 054310-1 , 2016

New York 2016

Localização: IQSC - Inst. Química de São Carlos    (P16211 )(Acessar)

3
Theoretical study of the structural, energetic and electronic properties of 55-atom metal nanoclusters a DFT investigation within van der Waals corrections, spin-orbit coupling and PBE+u of 42 metal systems
Theoretical study of the structural, energetic and electronic properties of 55-atom metal nanoclusters a DFT investigation within van der Waals corrections, spin-orbit coupling and PBE+u of 42 metal systems
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Theoretical study of the structural, energetic and electronic properties of 55-atom metal nanoclusters a DFT investigation within van der Waals corrections, spin-orbit coupling and PBE+u of 42 metal systems

Maurício Jeomar Piotrowski Crina Georgeta Ungureanu; Polina Tereshchuk; Krys E. A Batista; Anderson S Chaves; Diego Guedes Sobrinho; Juarez Lopes Ferreira da Silva

Journal of Physical Chemistry C Washington v. 120, n. 50, p. 28844-28856, 2016

Washington 2016

Localização: IQSC - Inst. Química de São Carlos    (P16677 )(Acessar)

4
Energy Decomposition to Access the Stability Changes Induced by CO Adsorption on Transition-Metal 13-Atom Clusters
Energy Decomposition to Access the Stability Changes Induced by CO Adsorption on Transition-Metal 13-Atom Clusters
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Energy Decomposition to Access the Stability Changes Induced by CO Adsorption on Transition-Metal 13-Atom Clusters

Krys E. A. Batista Marinalva D Soares; Marcos G Quiles; Maurício J Piotrowski; Juarez Lopes Ferreira Da Silva

Journal of Chemical Information and Modeling Washington: American Chemical Society v. 61, n. 5, p. 2294–2301, 2021

Washington 2021

Localização: IQSC - Inst. Química de São Carlos    (P19365 )(Acessar)

5
Ab Initio Investigation of the Role of Atomic Radius in the Structural Formation of PtnTM55−n (TM = Y, Zr, Nb, Mo, and Tc) Nanoclusters
Ab Initio Investigation of the Role of Atomic Radius in the Structural Formation of PtnTM55−n (TM = Y, Zr, Nb, Mo, and Tc) Nanoclusters
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Ab Initio Investigation of the Role of Atomic Radius in the Structural Formation of PtnTM55−n (TM = Y, Zr, Nb, Mo, and Tc) Nanoclusters

Krys Elly de Araújo Batista Juarez Lopes Ferreira da Silva; Maurício Jeomar Piotrowski

Journal of Physical Chemistry C v. 122, p. 7444-7454, 2018

Washington 2018

Localização: IQSC - Inst. Química de São Carlos    (P17444 )(Acessar)

6
Ab Initio Investigation of CO2 Adsorption on 13-Atom 4d Clusters
Ab Initio Investigation of CO2 Adsorption on 13-Atom 4d Clusters
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Ab Initio Investigation of CO2 Adsorption on 13-Atom 4d Clusters

Krys Elly de Araújo Batista Vivianne k Restrepo; Marinalva Dias Soares; Marcos Gonçalves Quiles; Maurício Jeomar Piotrowski; Juarez Lopes Ferreira da Silva

Journal of Chemical Information and Modeling Washington, DC : American Chemical Society - ACS v. 60, p. 537-545,2020

Washington, DC 2020

Localização: IQSC - Inst. Química de São Carlos    (P18710 )(Acessar)

7
Ab initio study of the atomic radius role in the structural formation of the PtnTM55-n(TM=Y,Zr, Nb, Mo, and Tc) nanoclusters
Ab initio study of the atomic radius role in the structural formation of the PtnTM55-n(TM=Y,Zr, Nb, Mo, and Tc) nanoclusters
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Artigo de Congresso 		Adicionar ao Meu Espaço

Ab initio study of the atomic radius role in the structural formation of the PtnTM55-n(TM=Y,Zr, Nb, Mo, and Tc) nanoclusters

Krys Elly de Araújo Batista Juarez Lopes Ferreira da Silva; Maurício Jeomar Piotrowski; Brazilian MRS Meeting (16. 2017 Gramado); Encontro da Sociedade Brasileira de Pesquisa em Materiais - SBPMat |n (16. |d 2017 |c Gramado) (16. 2017 Gramado)

Program Book Rio de Janeiro : Sociedade Brasileira de Pesquisa em Materiais - SBPMat, 2017

Rio de Janeiro Sociedade Brasileira de Pesquisa em Materiais - SBPMat 2017

Acesso online. A biblioteca também possui exemplares impressos.

8
Ab initio insights into the formation mechanisms of 55-atom Pt- based core−Shell Nanoalloys
Ab initio insights into the formation mechanisms of 55-atom Pt- based core−Shell Nanoalloys
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Ab initio insights into the formation mechanisms of 55-atom Pt- based core−Shell Nanoalloys

Paulo de Carvalho Dias Mendes Stella Granatto Justo; Johnatan Mucelini; Marinalva Dias Soares; Krys Elly de Araújo Batista; Marcos Gonçalves Quiles; Maurício Jeomar Piotrowski; Juarez Lopes Ferreira da Silva

The Journal of Physical Chemistry C Washington: American Chemical Society v. 124, n. 1, p. 1158-1164, 2020

Washington 2020

Localização: IQSC - Inst. Química de São Carlos    (P18641 )(Acessar)

9
CO, NO, and SO adsorption on Ni nanoclusters: a DFT investigation
CO, NO, and SO adsorption on Ni nanoclusters: a DFT investigation
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CO, NO, and SO adsorption on Ni nanoclusters: a DFT investigation

de Amorim, Rairisson V ; Batista, Krys E. A ; Nagurniak, Glaucio R ; Orenha, Renato P ; Parreira, Renato L. T ; Piotrowski, Maurício J

Dalton transactions : an international journal of inorganic chemistry, 2020-05, Vol.49 (19), p.647-6417 [Periódico revisado por pares]

England: Royal Society of Chemistry

Texto completo disponível

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10
Ab Initio Investigation of CO2 Adsorption on 13-Atom 4d Clusters
Ab Initio Investigation of CO2 Adsorption on 13-Atom 4d Clusters
Material Type:
Artigo 		Adicionar ao Meu Espaço

Ab Initio Investigation of CO2 Adsorption on 13-Atom 4d Clusters

Batista, Krys E. A ; Ocampo-Restrepo, Vivianne K ; Soares, Marinalva D ; Quiles, Marcos G ; Piotrowski, Maurício J ; Da Silva, Juarez L. F

Journal of chemical information and modeling, 2020-02, Vol.60 (2), p.537-545 [Periódico revisado por pares]

Washington: American Chemical Society

Texto completo disponível

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Deste Autor:

  1. Batista, K
  2. Piotrowski, M
  3. Silva, J
  4. Soares, M
  5. Quiles, M

Neste Assunto:

  1. Physical Sciences
  2. Adsorption
  3. Science & Technology
  4. Chemistry
  5. Density Functional Theory

  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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