Publications

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1.

PAS Autreto MJ Lagos, J Bettini

Surface effects on the mechanical elongation of AuCu nanowires: De-alloying and the formation of mixed suspended atomic chains Journal Article

In: Journal of Applied Physics, 117 (9), pp. 094301, 2015.

Abstract | Links | BibTeX

2.

Sato, Fernando; Braga, Scheila F; Santos, Helio F dos; Galvao, Douglas S

Structure-Activity Relationship Investigation of Some New Tetracyclines by Electronic Index Methodology Journal Article

In: arXiv preprint arXiv:0708.2931, 2007.

Abstract | Links | BibTeX

3.

Troche, Karla S; Braga, Scheila F; Coluci, Vitor R; Galvao, Douglas S

Carcinogenic classification of polycyclic aromatic hydrocarbons through theoretical descriptors Journal Article

In: International journal of quantum chemistry, 103 (5), pp. 718–730, 2005.

Abstract | Links | BibTeX

4.

Braga, Scheila Furtado; Galvao, Douglas Soares

Benzo [c] quinolizin-3-ones theoretical investigation: SAR analysis and application to nontested compounds Journal Article

In: Journal of chemical information and computer sciences, 44 (6), pp. 1987–1997, 2004.

Abstract | Links | BibTeX

5.

Braga, Scheila Furtado; Galvao, Douglas Soares

A structure-activity study of taxol, taxotere, and derivatives using the electronic indices methodology (EIM) Journal Article

In: Journal of chemical information and computer sciences, 43 (2), pp. 699–706, 2003.

Abstract | Links | BibTeX

6.

Braga, SF; Galvao, DS

A semiempirical study on the electronic structure of 10-deacetylbaccatin-III Journal Article

In: Journal of Molecular Graphics and Modelling, 21 (1), pp. 57–70, 2002.

Abstract | Links | BibTeX

7.

Coluci, Vitor Rafael; Vendrame, Rosana; Braga, RS; Galvao, DS

Identifying relevant molecular descriptors related to carcinogenic activity of polycyclic aromatic hydrocarbons (PAHs) using pattern recognition methods Journal Article

In: Journal of chemical information and computer sciences, 42 (6), pp. 1479–1489, 2002.

Abstract | Links | BibTeX

Show all

2015

7.
Surface effects on the mechanical elongation of AuCu nanowires: De-alloying and the formation of mixed suspended atomic chains

PAS Autreto MJ Lagos, J Bettini

Surface effects on the mechanical elongation of AuCu nanowires: De-alloying and the formation of mixed suspended atomic chains Journal Article

In: Journal of Applied Physics, 117 (9), pp. 094301, 2015.

Abstract | Links | BibTeX | Tags: Metallic Nanowires, Molecular Dynamics, TEM, Theory of Electronic Indices

2007

6.
Structure-Activity Relationship Investigation of Some New Tetracyclines by Electronic Index Methodology

Sato, Fernando; Braga, Scheila F; Santos, Helio F dos; Galvao, Douglas S

Structure-Activity Relationship Investigation of Some New Tetracyclines by Electronic Index Methodology Journal Article

In: arXiv preprint arXiv:0708.2931, 2007.

Abstract | Links | BibTeX | Tags: Drug Design, Electronic Structure, Neural Networks, PCA/HCA, Tetracyclines, Theory of Electronic Indices

2005

5.
Carcinogenic classification of polycyclic aromatic hydrocarbons through theoretical descriptors

Troche, Karla S; Braga, Scheila F; Coluci, Vitor R; Galvao, Douglas S

Carcinogenic classification of polycyclic aromatic hydrocarbons through theoretical descriptors Journal Article

In: International journal of quantum chemistry, 103 (5), pp. 718–730, 2005.

Abstract | Links | BibTeX | Tags: Carcinogenesis, HCA, Neural Networks, PCA, Polycyclic Aromatic Hydrocarbons (PAHs), Theory of Electronic Indices

2004

4.
Benzo [c] quinolizin-3-ones theoretical investigation: SAR analysis and application to nontested compounds

Braga, Scheila Furtado; Galvao, Douglas Soares

Benzo [c] quinolizin-3-ones theoretical investigation: SAR analysis and application to nontested compounds Journal Article

In: Journal of chemical information and computer sciences, 44 (6), pp. 1987–1997, 2004.

Abstract | Links | BibTeX | Tags: Drug Design, Electronic Structure, PCA/HCA, Theory of Electronic Indices

2003

3.
A structure-activity study of taxol, taxotere, and derivatives using the electronic indices methodology (EIM)

Braga, Scheila Furtado; Galvao, Douglas Soares

A structure-activity study of taxol, taxotere, and derivatives using the electronic indices methodology (EIM) Journal Article

In: Journal of chemical information and computer sciences, 43 (2), pp. 699–706, 2003.

Abstract | Links | BibTeX | Tags: Drug Design, Electronic Structure, Taxol, Taxotere, Theory of Electronic Indices

2002

2.
A semiempirical study on the electronic structure of 10-deacetylbaccatin-III

Braga, SF; Galvao, DS

A semiempirical study on the electronic structure of 10-deacetylbaccatin-III Journal Article

In: Journal of Molecular Graphics and Modelling, 21 (1), pp. 57–70, 2002.

Abstract | Links | BibTeX | Tags: Baccatin, Drug Design, Electronic Structure, Taxol, Taxotere, Theory of Electronic Indices

1.
Identifying relevant molecular descriptors related to carcinogenic activity of polycyclic aromatic hydrocarbons (PAHs) using pattern recognition methods

Coluci, Vitor Rafael; Vendrame, Rosana; Braga, RS; Galvao, DS

Identifying relevant molecular descriptors related to carcinogenic activity of polycyclic aromatic hydrocarbons (PAHs) using pattern recognition methods Journal Article

In: Journal of chemical information and computer sciences, 42 (6), pp. 1479–1489, 2002.

Abstract | Links | BibTeX | Tags: Carcinogenesis, Neural Networks, PCA/HCA, Polycyclic Aromatic Hydrocarbons (PAHs), Theory of Electronic Indices

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