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51

A DFT study of the chemisorption of methoxy on clean and low oxygen precovered Ru(0 0 0 1) surfaces

M. Natália D.S. Cordeiro, Ana S.S. Pinto, José A.N.F. Gomes

Journal:

Surface Science

Year:

2007

Language:

english

File:

PDF, 596 KB

english, 2007

52

DFT study of the Au(3 2 1) surface reconstruction by consecutive deposition of oxygen atoms

José L.C. Fajín, M. Natália D.S. Cordeiro, José R.B. Gomes

Journal:

Surface Science

Year:

2008

Language:

english

File:

PDF, 2.45 MB

english, 2008

53

Experimental and DFT study of the aza-Diels–Alder reaction between cyclopentadiene and protonated benzylimine derivated from glyoxylates

José Enrique Rodríguez-Borges, Xerardo García-Mera, Franco Fernández, V. Hugo C. Lopes, A.L. Magalhães, M. Natália D.S. Cordeiro

Journal:

Year:

2005

Language:

english

File:

PDF, 333 KB

english, 2005

54

Ab initio and density functional study of a caffeic acid amide

David A. Rincón D, Edgar E. Daza C, M. Natália D.S. Cordeiro

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2007

Language:

english

File:

PDF, 541 KB

english, 2007

55

Water adsorption and dissociation on the Au(3 2 1) stepped surface

José L.C. Fajín, M. Natália D.S. Cordeiro, José R.B. Gomes

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2010

Language:

english

File:

PDF, 1.83 MB

english, 2010

56

Cluster and periodic DFT calculations of adsorption of hydroxyl on the Au(h k l) surfaces

Ana M. Pessoa, José L.C. Fajín, José R.B. Gomes, M. Natália D.S. Cordeiro

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2010

Language:

english

File:

PDF, 518 KB

english, 2010

57

Structure of the interface between water and self-assembled monolayers of neutral, anionic and cationic alkane thiols

Borys Szefczyk, Ricardo Franco, José A.N.F. Gomes, M. Natália D.S. Cordeiro

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2010

Language:

english

File:

PDF, 472 KB

english, 2010

58

A topological substructural molecular design approach for predicting mutagenesis end-points of , -unsaturated carbonyl compounds

Alfonso Pérez-Garrido, Aliuska Morales Helguera, Gabriel Caravaca López, M.Natália D.S. Cordeiro, Amalio Garrido Escudero

Journal:

Year:

2010

Language:

english

File:

PDF, 664 KB

english, 2010

59

Epidemiology and control of frontier malaria in Brazil: lessons from community-based studies in rural Amazonia

Natal S. da Silva, M. da Silva-Nunes, Rosely S. Malafronte, Maria J. Menezes, Rosane R. D’Arcadia, Natália T. Komatsu, Kézia K.G. Scopel, Érika M. Braga, Carlos E. Cavasini, José A. Cordeiro, Marcelo

Journal:

Transactions of the Royal Society of Tropical Medicine and Hygiene

Year:

2010

Language:

english

File:

PDF, 461 KB

english, 2010

60

A direct DFT dynamics study of the photodissociation of triplet acetaldehyde

M.Natália D.S. Cordeiro, Emilio Martı́nez-Núñez, Antonio Fernández-Ramos, Saulo A. Vázquez

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 206 KB

english, 2003

61

Theoretical Prediction of Antiproliferative Activity against Murine Leukemia Tumor Cell Line (L1210). 3D-Morse Descriptor and its Application in Computational Chemistry

Liane Saíz-Urra, Yunierkis Pérez-Castillo, Maykel Pérez González, Reinaldo Molina Ruiz, M. Natália D. S. Cordeiro, J. Enrique Rodríguez-Borges, Xerardo García-Mera

Journal:

Molecular Informatics

Year:

2009

Language:

english

File:

PDF, 764 KB

english, 2009

62

Theoretical study of morphine and heroin: Conformational study in gas phase and aqueous solution and electron distribution analysis

David A. Rincón, M. Natália D. S. Cordeiro, Ricardo A. Mosquera

Journal:

International Journal of Quantum Chemistry

Year:

2010

Language:

english

File:

PDF, 646 KB

english, 2010

63

Analysis of the interaction energy in the Cu+-H2O and Cl−-H2O systems, with CP corrections to the BSSE of the separate terms, and MC simulations of the aqueous systems with and without CP corrections

M. Natália, D. S. Cordeiro, Roberto Cammi, José A. N. F. Gomes, Jacopo Tomasi

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1992

Language:

english

File:

PDF, 1.25 MB

english, 1992

64

Molecular dynamics simulations of mouse ferrochelatase variants: what distorts and orientates the porphyrin?

Borys Szefczyk, M. Natália D. S. Cordeiro, Ricardo Franco, José A. N. F. Gomes

Journal:

JBIC Journal of Biological Inorganic Chemistry

Year:

2009

Language:

english

File:

PDF, 1.30 MB

english, 2009

65

Enzymatic formation of ions and their detection at a three-phase electrode

Rubin Gulaboski, Carlos M. Pereira, M. Natalia D. S. Cordeiro, Ivan Bogeski, Fernando Silva

Journal:

Journal of Solid State Electrochemistry

Year:

2005

Language:

english

File:

PDF, 306 KB

english, 2005

66

Simulation of water solutions of Ni2+ at infinite dilution

M. Natália, D.S. Cordeiro, Anna Ignaczak, José A.N.F. Gomes

Journal:

Chemical Physics

Year:

1993

Language:

english

File:

PDF, 1.01 MB

english, 1993

67

Multidimensional Drug Design: Simultaneous Analysis of Binding and Relative Efficacy Profiles of N6-substituted-4′-thioadenosines A3 Adenosine Receptor Agonists

Maykel Cruz-Monteagudo, M. Natália D. S. Cordeiro, Marta Teijeira, Maykel P. González, Fernanda Borges

Journal:

Chemical Biology & Drug Design

Year:

2010

Language:

english

File:

PDF, 427 KB

english, 2010

68

Recent Advances on A3 Adenosine Receptor Antagonists by QSAR Tools

Luan, Feng, Borges, Fernanda, Natalia D. S. Cordeiro, M.

Journal:

Current Topics in Medicinal Chemistry

Year:

2012

Language:

english

File:

PDF, 826 KB

english, 2012

69

ChemInform Abstract: Catalytic Reactions on Model Gold Surfaces: Effect of Surface Steps and of Surface Doping

Jose L. C. Fajin, Maria Natalia D. S. Cordeiro, Jose R. B. Gomes

Journal:

Year:

2012

File:

PDF, 18 KB

2012

70

Multi-target drug discovery in anti-cancer therapy: Fragment-based approach toward the design of potent and versatile anti-prostate cancer agents

Alejandro Speck-Planche, Valeria V. Kleandrova, Feng Luan, M. Natália D.S. Cordeiro

Journal:

Bioorganic & Medicinal Chemistry

Year:

2011

Language:

english

File:

PDF, 260 KB

english, 2011

71

Redox properties of the calcium chelator Fura-2 in mimetic biomembranes

Rubin Gulaboski, Carlos M. Pereira, M. Natalia D.S. Cordeiro, A. Fernando Silva, Markus Hoth, Ivan Bogeski

Journal:

Year:

2008

Language:

english

File:

PDF, 460 KB

english, 2008

72

QSAR models to predict mutagenicity of acrylates, methacrylates and ,-unsaturated carbonyl compounds

Alfonso Pérez-Garrido, Aliuska Morales Helguera, Francisco Girón Rodríguez, M.Natália D.S. Cordeiro

Journal:

Dental Materials

Year:

2010

Language:

english

File:

PDF, 704 KB

english, 2010

73

Fragment-based QSAR model toward the selection of versatile anti-sarcoma leads

Alejandro Speck-Planche, Valeria V. Kleandrova, Feng Luan, M. Natália D.S. Cordeiro

Journal:

European Journal of Medicinal Chemistry

Year:

2011

Language:

english

File:

PDF, 262 KB

english, 2011

74

Influence of step sites in the molecular mechanism of the water gas shift reaction catalyzed by copper

José L.C. Fajín, M. Natália D.S. Cordeiro, Francesc Illas, José R.B. Gomes

Journal:

Journal of Catalysis

Year:

2009

Language:

english

File:

PDF, 2.11 MB

english, 2009

75

Descriptors controlling the catalytic activity of metallic surfaces toward water splitting

José L.C. Fajín, M. Natália D.S. Cordeiro, Francesc Illas, José R.B. Gomes

Journal:

Journal of Catalysis

Year:

2010

Language:

english

File:

PDF, 1.21 MB

english, 2010

76

Unraveling the mechanism of the NO reduction by CO on gold based catalysts

José L.C. Fajín, M. Natália D.S. Cordeiro, José R.B. Gomes

Journal:

Journal of Catalysis

Year:

2012

Language:

english

File:

PDF, 810 KB

english, 2012

77

Quantitative structure carcinogenicity relationship for detecting structural alerts in nitroso-compounds

Aliuska Morales Helguera, Maykel Pérez González, Maria Natália D. S. Cordeiro, Miguel Ángel Cabrera Pérez

Journal:

Toxicology and Applied Pharmacology

Year:

2007

Language:

english

File:

PDF, 1012 KB

english, 2007

78

Quantitative structure carcinogenicity relationship for detecting structural alerts in nitroso-compounds: Species: Rat; Sex: Male; Route of administration: Water

Aliuska Morales Helguera, M. Natália D.S. Cordeiro, Miguel Ángel Cabrera Pérez, Robert D. Combes, Maykel Pérez González

Journal:

Toxicology and Applied Pharmacology

Year:

2008

Language:

english

File:

PDF, 868 KB

english, 2008

79

Molecular dynamics simulation of the water/1,2-dichloroethane interface

Pedro Alexandrino Fernandes, M.Natália D.S. Cordeiro, José A.N.F. Gomes

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 213 KB

english, 1999

80

Influence of interionic separation in electron transfer reactions

Alfredo P Carvalho, M.Natália D.S Cordeiro, José A.N.F Gomes

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 190 KB

english, 1999

81

Rational drug design for anti-cancer chemotherapy: Multi-target QSAR models for the in silico discovery of anti-colorectal cancer agents

Alejandro Speck-Planche, Valeria V. Kleandrova, Feng Luan, M. Natália D.S. Cordeiro

Journal:

Bioorganic & Medicinal Chemistry

Year:

2012

Language:

english

File:

PDF, 329 KB

english, 2012

82

Predicting multiple ecotoxicological profiles in agrochemical fungicides: A multi-species chemoinformatic approach

Alejandro Speck-Planche, Valeria V. Kleandrova, Feng Luan, M. Natália D.S. Cordeiro

Journal:

Ecotoxicology and Environmental Safety

Year:

2012

Language:

english

File:

PDF, 247 KB

english, 2012

83

Chemoinformatics in anti-cancer chemotherapy: Multi-target QSAR model for the in silico discovery of anti-breast cancer agents

Alejandro Speck-Planche, Valeria V. Kleandrova, Feng Luan, M. Natália D.S. Cordeiro

Journal:

European Journal of Pharmaceutical Sciences

Year:

2012

Language:

english

File:

PDF, 412 KB

english, 2012

84

Gas-phase molecular structure and energetics of anionic silicates

José R.B. Gomes, M. Natália D.S. Cordeiro, Miguel Jorge

Journal:

Geochimica et Cosmochimica Acta

Year:

2008

Language:

english

File:

PDF, 1.14 MB

english, 2008

85

Prognostic impact of Chagas' disease in patients awaiting heart transplantation

Natália D. Bertolino, Daniel F. Villafanha, Augusto Cardinalli-Neto, José A. Cordeiro, Milena J. Arcanjo, Tatiana A.D. Theodoropoulos, Reinaldo B. Bestetti

Journal:

The Journal of Heart and Lung Transplantation

Year:

2010

Language:

english

File:

PDF, 315 KB

english, 2010

86

Immunological alterations induced by polyamine derivatives on murine splenocytes and human mononuclear cells

Anabela Cordeiro-da-Silva, Joana Tavares, Natália Araújo, Fátima Cerqueira, Ana Tomás, Paul Kong Thoo Lin, Ali Ouaissi

Journal:

International Immunopharmacology

Year:

2004

Language:

english

File:

PDF, 398 KB

english, 2004

87

FTY720 and lung tumor development

Natália Regina Antunes Salinas, Celina Tizuko Fujiyama Oshima, Patrícia Maluf Cury, José Antonio Cordeiro, Valquiria Bueno

Journal:

International Immunopharmacology

Year:

2009

Language:

english

File:

PDF, 420 KB

english, 2009

88

Ionic and radical adsorption on the Au(hkl) surfaces: A DFT study

Ana M. Pessoa, José L.C. Fajín, José R.B. Gomes, M. Natália D.S. Cordeiro

Journal:

Surface Science

Year:

2012

Language:

english

File:

PDF, 1.10 MB

english, 2012

89

Two New Parameters Based on Distances in a Receiver Operating Characteristic Chart for the Selection of Classification Models

Pérez-Garrido, Alfonso, Helguera, Aliuska Morales, Borges, Fernanda, Cordeiro, M. Natália D. S., Rivero, Virginia, Escudero, Amalio Garrido

Journal:

Journal of Chemical Information and Modeling

Year:

2011

Language:

english

File:

PDF, 4.66 MB

english, 2011

90

Combining QSAR classification models for predictive modeling of human monoamine oxidase inhibitors

Helguera, Aliuska Morales, Pérez-Garrido, Alfonso, Gaspar, Alexandra, Reis, Joana, Cagide, Fernando, Vina, Dolores, Cordeiro, M.Natália D.S., Borges, Fernanda

Journal:

European Journal of Medicinal Chemistry

Year:

2013

Language:

english

File:

PDF, 1.58 MB

english, 2013

91

Probing the Anticancer Activity of Nucleoside Analogues: A QSAR Model Approach Using an Internally Consistent Training Set

Morales Helguera, Aliuska, Rodríguez-Borges, J. E., García-Mera, Xerardo, Fernández, Franco, Cordeiro, M. Natália D. S.

Journal:

Journal of Medicinal Chemistry

Year:

2007

Language:

english

File:

PDF, 4.23 MB

english, 2007

92

Affinity prediction on A3 adenosine receptor antagonists: The chemometric approach

Feng Luan, André Melo, Fernanda Borges, M. Natália D.S. Cordeiro

Journal:

Bioorganic & Medicinal Chemistry

Year:

2011

Language:

english

File:

PDF, 314 KB

english, 2011

93

A systematic molecular simulation study of ionic liquid surfaces using intrinsic analysis methods

Hantal, György, Voroshylova, Iuliia, Cordeiro, M. Natália D. S., Jorge, Miguel

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 3.87 MB

english, 2012

94

TOPS-MODE model of multiplexing neuroprotective effects of drugs and experimental-theoretic study of new 1,3-rasagiline derivatives potentially useful in neurodegenerative diseases

Luan, Feng, Cordeiro, M. Natália D.S., Alonso, Nerea, García-Mera, Xerardo, Caamaño, Olga, Romero-Duran, Francisco J., Yañez, Matilde, González-Díaz, Humberto

Journal:

Bioorganic & Medicinal Chemistry

Year:

2013

Language:

english

File:

PDF, 979 KB

english, 2013

95

A ligand-based approach for the in silico discovery of multi-target inhibitors for proteins associated with HIV infection

Speck-Planche, Alejandro, Kleandrova, Valeria V., Luan, Feng, Cordeiro, M. Natália D. S.

Journal:

Molecular BioSystems

Year:

2012

Language:

english

File:

PDF, 951 KB

english, 2012

96

L-arginine-nitric oxide pathway and oxidative stress in plasma and platelets of patients with pre-eclampsia

Pimentel, Adriana M L, Pereira, Natália R, Costa, Cristiane A, Mann, Giovanni E, Cordeiro, Viviane S C, de Moura, Roberto S, Brunini, Tatiana M C, Cláudio Mendes-Ribeiro, Antônio, Resende, Ângela C

Journal:

Hypertension Research

Year:

2013

Language:

english

File:

PDF, 632 KB

english, 2013

97

DFT study on the reaction of O2 dissociation catalyzed by gold surfaces doped with transition metal atoms

Fajín, José L.C., Cordeiro, M. Natália D.S., Gomes, José R.B.

Journal:

Applied Catalysis A: General

Year:

2013

Language:

english

File:

PDF, 2.90 MB

english, 2013

98

The prevalence and correlates of meeting the current physical activity for health guidelines in older people: A cross-sectional study in Brazilian women

Vagetti, Gislaine Cristina, Barbosa Filho, Valter Cordeiro, Moreira, Natália Boneti, de Oliveira, Valdomiro, Mazzardo, Oldemar, de Campos, Wagner

Journal:

Archives of Gerontology and Geriatrics

Year:

2013

Language:

english

File:

PDF, 359 KB

english, 2013

99

Challenging the limits of detection of sialylated Thomsen-Friedenreich antigens by in-gel deglycosylation and nano-LC-MALDI-TOF-MS

Almeida, Andreia, Ferreira, José A., Teixeira, Filipe, Gomes, Catarina, Cordeiro, M. Natália D. S., Osório, Hugo, Santos, Lúcio Lara, Reis, Celso A., Vitorino, Rui, Amado, Francisco

Journal:

ELECTROPHORESIS

Year:

2013

Language:

english

File:

PDF, 704 KB

english, 2013

100

New insights toward the discovery of antibacterial agents: Multi-tasking QSBER model for the simultaneous prediction of anti-tuberculosis activity and toxicological profiles of drugs

Speck-Planche, Alejandro, Kleandrova, Valeria V., Cordeiro, M. Natália D.S.

Journal:

European Journal of Pharmaceutical Sciences

Year:

2013

Language:

english

File:

PDF, 313 KB

english, 2013