Carlton Anthony Taft

Pós-doutorado

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Orientou

Produções bibliográficas

• LEAL, HORTENSIA GOMES ; GE, JINBO ; YOO, DONGJUN ; ARYA, MICHELLE ; TAFT, CARLTON ANTHONY ; TOPAZ, GEMMA ROSE ; STIEGLITZ, KIMBERLY . Green Tea Catechins as Potential Drug Scaffolding Molecules inStructural Studies with Diverse Protein Targets. Current Physical Chemistry , v. 13, p. 189-206, 2023.

• LIMA, HENRIQUE B. ; FERREIRA, JADERSON V. ; NERY, MARIELA L. ; CHAVES, GISELE A. ; DA COSTA, ANDERSON L. P. ; DE SOUZA, LUCILENE R. ; MARINO, BIANCA L. ; BRITO, MAIARA F.B. ; TEIXEIRA, HUELDEM R.C. ; SILVA, CARLOS H.T.P. ; Taft, Carlton A. ; HAGE-MELIM, LORANE I.S. . Antiparkinsonian Potential of Natural Products: Molecular Docking,Prediction of Pharmacokinetic and Toxicological Properties. Current Physical Chemistry , v. 13, p. 75-89, 2023.

• Taft, C. A. ; PORTA, F. A. L. . Influence of structural disorder on the photocatalytic properties of ZnS nanocrystals prepared by the one-pot solvothermal approach. Ecl¿tica Qu¿mica Journal , v. 47, p. 17-31, 2022.

• DA SILVA HAGE-MELIM, LORANE IZABEL ; DE LIMA, HENRIQUE BARROS ; FERREIRA, JADERSON VIEIRA ; CHAVES, GISELE DO AMARAL ; BATISTA, MATEUS ALVES ; CORREIA, LENIR CABRAL ; DE SOUZA, LUCILENE ROCHA ; SILVA, CARLOS H.T.P. ; Taft, Carlton A. . In Silico Design Of Molecular Analogues Of 2 Butyl-5-Pentylbenzene-1,3-Diol (Stemphol) As Drug Prototypes For Treatment Of Chemical Dependents Of Cannabis Sativa. Current Physical Chemistry , v. 12, p. 2-40, 2022.

• CORREIA, LENIR CABRAL ; FERREIRA, JADERSON VIEIRA ; DE PAULA DA SILVA, CARLOS HENRIQUE TOMICH ; TAFT, CARLTON A ANTHONY ; DA SILVA HAGE-MELIM, LORANE IZABEL . Molecular modeling study of methylxanthines and tannins as β-secretase inhibitors. Current Physical Chemistry , v. 12, p. 1-9, 2022.

• CONCEIÇÃO, NEUZIANE DIAS ; DE SOUZA, LUCILENE ROCHA ; FERREIRA, JADERSON VIEIRA ; DE FÁTIMA BRITO BRITO, MAIARA ; PINHEIRO, ABRAÃO ALVES ; DA SILVA, KARINA RUFINO ; TAFT, CARLTON ANTHONY ; DE PAULA DA SILVA, CARLOS HENRIQUE TOMICH ; FONSECA GOMES, MADSON RALIDE ; DA SILVA HAGE-MELIM, LORANE IZABEL . Molecular Modeling of Substances Isolated from the Essential Oil of the Species Drimys angustifolia and Drimys brasiliensis. Current Physical Chemistry , v. 11, p. 4-17, 2021.

• TAFT, C. A. ; Lorane Izabel da S. Hage-Melim ; DA SILVA, CARLOS HENRIQUE TOMICH DE PAULA . Proposition of Potential GSK-3β Inhibitors for the Treatment of Alzheimer?s Disease: A Molecular Modeling Study. Current Computer-Aided Drug Design , v. 16, p. 541-554, 2020.

• MATTOS, E. C. ; SILVA, L. P. ; VALERO, C. ; RIBEIRO, L. F. C. ; MARTEN, M. R. ; SILVA-ROCHA, R. ; WESTMANN, C. ; SILVA, C. H. T. P. ; TAFT, C. A. ; BROMLEY, M. ; MORTENSEN, U. H. ; GOLDMAN, G. H. . The Phosphoproteome Reveals Roles of High-Osmolarity Glycerol Mitogen-Activated Protein Kinases in Promoting Cell Wall Damage and Caspofungin Tolerance. mBio , v. 11, p. 1-23, 2020.

• SOUZA, L. R. ; PICANCO, L. C. S. ; BRITO, M. F. B. ; ALMEIDA, M. R. S. ; MARINO, B. L. B. ; SOUSA, K. P. A. ; FERREIRA, J. V. ; SILVA, G. M. ; SANTOS, C. B. R. ; SILVA, C. H. T. P. ; TAFT, C. A. ; HAGE-MELIM, L. I. S. . Theoretical Study of Monoamine Oxidase B Inhibitors as Drug Candidates for Treatment of Parkinson?s Disease. CENTRAL NERVOUS SYSTEM AGENTS IN MEDICINAL CHEMISTRY , v. 20, p. 128-143, 2020.

• SANTOS, C. B. R. ; SANTOS, K. L. B. ; CRUZ, J. N. ; LEITE, F. H. A. ; BORGES, R. S. ; TAFT, C. A. ; CAMPOS, J. M. ; SILVA, C. H. T. P. . Molecular modeling approaches of selective adenosine receptor type 2A agonists as potential anti-inflammatory drugs. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS , p. 1-13, 2020.

• M. NETO, R. A. ; SANTOS, C. B. R. ; HENRIQUES, S. V. C. ; MACHADO, L. O. ; CRUZ, J. N. ; SILVA, C. H. T. P. ; FEDERICO, L. B. ; OLIVEIRA, E. H. C. ; SOUZA, M. P. C. ; SILVA, P. N. B. ; TAFT, C. A. ; FERREIRA, I. M. ; GOMES, M. R. F. . Novel chalcones derivatives with potential antineoplastic activity investigated by docking and molecular dynamics simulations. Journal of Biomolecular Structure and Dynamics , v. 40, p. 2204-2216, 2020.

• RAMOS, R. S. ; COSTA, J. S. ; COSTA, G. V. ; RODRIGUES, A. B. L. ; RABELO, E. M. ; SOUTO, R. N. P. ; TAFT, C. A. ; SILVA, C. H. T. P. ; ROSA, J. M. C. ; SANTOS, C. B. R. ; MACEDO, W. J. C. . Identification of Potential Inhibitors from Pyriproxyfen with Insecticidal Activity by Virtual Screening. PHARMACEUTICALS , v. 12, p. 20-xxx, 2019.

• DA S. HAGE-MELIM, LORANE I. ; FERREIRA, JADERSON V. ; DE OLIVEIRA, NAYANA K.S. ; CORREIA, LENIR C. ; ALMEIDA, MARCOS R.S. ; POIANI, JOÃO G.C. ; Taft, Carlton A. ; DE PAULA DA SILVA, CARLOS H.T. . The Impact of Natural Compounds on the Treatment of Neurodegenerative Diseases. CURRENT ORGANIC CHEMISTRY , v. 23, p. 335-360, 2019.

• SUZUKI, V. Y. ; Luiz Henrique Amorin ; PAULA, N. H. ; SILVA, M. A. T. ; Calrton A. Taft ; PORTA, F. A. L. . Electronic, structural, optical, and photocatalytic properties of graphitic carbon nitride. New Journal of Chemistry , v. 43, p. 13647-13653, 2019.

• Marino, B. L. B. ; Souza, L. R. ; Sousa, K. P. A. ; Ferreira, J. V. ; Padilha, E. C. ; SILVA, C. H. T. P. ; TAFT, C. A. ; HAGE-MELIM, L. I. S. . Parkinson?s disease: A Review from the Pathophysiology to Diagnosis, New Perspectives for Pharmacological Treatment. MINI-REVIEWS IN MEDICINAL CHEMISTRY , v. 19, p. 00-000, 2019.

• CRUZ, J. V. ; SERAFIM, R. B. ; SILVA, G. M. ; GIULLIATI, S. ; CAMPOS, J. M. ; NETO, M. F. A. ; LEITE, F. H. A. ; TAFT, C. A. ; SILVA, C. H. T. P. ; SANTOS, C. B. R. . Computational design of new protein kinase 2 inhibitors for the treatment of inflammatory diseases using QSAR, pharmacophore-structure-based virtual screening, and molecular dynamics. JOURNAL OF MOLECULAR MODELING , v. 24, p. 225, 2018.

• BARCELLOS, M. P. ; FEDERICO, L. B. ; SANTOS, C. B. R. ; ALMEIDA, P. F. ; TAFT, C. A. ; SILVA, C. H. T. P. . Pharmacophore and Structure-Based Drug Design, Molecular Dynamics and Admet/Tox Studies to Design Novel Potential Pad4 Inhibitors. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS , p. 1-33, 2018.

• DINIZ, EVELYN M.L.P. ; POIANI, JOÃO G.C. ; Taft, Carlton A. ; DA SILVA, CARLOS H.T.P. . Structure-Based Drug Design, Molecular Dynamics and ADME/Tox to Investigate Protein Kinase Anti-Cancer Agents. CURRENT BIOACTIVE COMPOUNDS , v. 13, p. 213, 2017.

• KAWANO, DANIEL F. ; Taft, Carlton A. ; DA SILVA, CARLOS H.T.P. . Prospecting for New Inhibitors of Anaplastic Lymphoma Kinase, A Clinically Relevant Oncogenic Drug Target. CURRENT BIOACTIVE COMPOUNDS , v. 13, p. 236, 2017.

• DE F. DE B. BRITO, MAIARA ; V. FERREIRA, JADERSON ; R. DE SOUZA, LUCILENE ; R.P. GEMAQUE, LAIRA ; P.A. SOUSA, KESSIA ; F. DOS SANTOS, CESAR ; S. BRAGA, FRANCINALDO ; PERNOMIAN, LARISSA ; H.T.P. DA SILVA, CARLOS ; B.R. SANTOS, CLEYDSON ; A. Taft, Carlton ; I.S. HAGE-MELIM, LORANE . Computational Molecular Modeling of Compounds from Amaryllidaceae Family as Potential Acetylcholinesterase Inhibitors. CURRENT BIOACTIVE COMPOUNDS , v. 13, p. 121-129, 2017.

• X. SILVA, IORDANNY ; G. DE OLIVEIRA, MATHEUS ; C. DA CONCEICAO, EDEMILSON ; A. Taft, Carlton ; H.T.P. DA SILVA, CARLOS ; B. DA SILVA, VINICIUS . Binding Model of Capsaicin is Able to Reach the Peripheral Anionic Site of Acetylcholinesterase. CURRENT BIOACTIVE COMPOUNDS , v. 13, p. 152-156, 2017.

• SILVA, JÚNIO C. F. ; DOS SANTOS, JOSÉ D. ; Taft, Carlton A. ; MARTINS, JOÃO B. L. ; LONGO, ELSON . Stability of rolled-up GaAs nanotubes. JOURNAL OF MOLECULAR MODELING , v. 23, p. 204, 2017.

• G. S. CANCHAYA, JOSE ; C. FURTADO, NELSON ; A. Taft, Carlton . An Overview of Fuel Cells and Simulation Models: Review on Solid Oxide Fuel Cells. Current Physical Chemistry , v. 5, p. 223-252, 2016.

• B. FEDERICO, LEONARDO ; R. DE ALMEIDA, JONATHAN ; A. Taft, Carlton ; DE PAULA DA SILVA, CARLOS H. T. . Ligand and Structure-Based Drug Design as Strategies for the Screening of New BACE1 Inhibitor Candidates. Current Physical Chemistry , v. 5, p. 253-262, 2016.

• TAFT, CARLTON . Editorial (Thematic Issue: Ceramics, Nanotubes, Advanced Materials: Theoretical and Experimental Structure-Property Relationships Part III). Current Physical Chemistry , v. 5, p. 187-187, 2016.

• A. Taft, Carlton . Editorial (Thematic Issue: Ceramics, Nanotubes, Advanced Materials: Theoretical and Experimental Structure-Property Relationships Part IV). Current Physical Chemistry , v. 5, p. 270-273, 2016.

• SILVA, GUSTAVO ; SANTOS, JOSE ; MARTINS, JOÃO ; TAFT, CARLTON ; LONGO, ELSON . Simulations and Analysis of Titanium Dioxide Nanotubes (Rutile (110) and Anatase (101)). Current Physical Chemistry , v. 6, p. 10-21, 2016.

• DOS SANTOS, CÉSAR ; DA SILVA E SILVA, ANNA ; LOPES MARTINS, ALINE ; TAFT, CARLTON ; DE PAULA DA SILVA, CARLOS ; DOS SANTOS, CLEYDSON ; DA SILVA HAGE- MELIM, LORANE . Molecular Modeling of Peptide Derivatives NS3 Protease Inhibitors of the Type 2 Dengue Virus. Current Physical Chemistry , v. 6, p. 28-39, 2016.

• COSTA, ROGERIO ; MARTINS, JOÃO ; LONGO, ELSON ; TAFT, CARLTON ; SANTOS, JOSE . Methodology to Obtain and Study Geometries of Single and Double Wall Silicon Carbide Nanotubes. Current Physical Chemistry , v. 6, p. 60-80, 2016.

• TAFT, CARLTON . Editorial (Thematic Issue: Ceramics, Nanotubes, Advanced Materials: Theoretical and Experimental Structure-Property Relationships: Part V). Current Physical Chemistry , v. 6, p. 7-9, 2016.

• DE SOUZA, LUCILENE ; MATOS PICANÇO, RAFAEL ; PINHEIRO, ABRAÃO ; DA SILVA, KARINA ; TAFT, CARLTON ; DE PAULA DA SILVA, CARLOS ; DOS SANTOS, CLEYDSON ; DA SILVA HAGE-MELIM, LORANE . Development of Monoamine Oxidase B Inhibitors with Antiparkinson Activity. Current Physical Chemistry , v. 6, p. 40-52, 2016.

• A. Taft, Carlton . Editorial (Thematic Issue: Ceramics, Nanotubes, Advanced Materials: Theoretical and Experimental Structure-Property Relationships: Part VI). Current Physical Chemistry , v. 6, p. 82-84, 2016.

• C.F. SILVA, JÚNIO ; D. DOS SANTOS, JOSÉ ; A. Taft, Carlton ; LONGO, ELSON . Theoretical Study of Gallium Arsenide Nanotubes Built From Crystal Plane (110). Current Physical Chemistry , v. 6, p. 85-95, 2016.

• F. KAWANO, DANIEL ; A. Taft, Carlton ; H. T. P. DA SILVA, CARLOS . Design of a New Synthetically Accessible Antibacterial Sulfona-mide Through Quantitative Structure-Activity Relationship (QSAR) Studies. Current Physical Chemistry , v. 6, p. 105-114, 2016.

• S. FIGUEREDO, ANDREZA ; G. DE OLIVEIRA, MATHEUS ; M.V.V. SAFADI, GIULIANA ; DE PAULA DA SILVA, CARLOS H.T. ; B. DA SILVA, VINÍCIUS ; A. Taft, Carlton ; L. B. DE AQUINO, GILBERTO . The Natural Alkaloid Piperine and its Acid and Ester Synthetic Derivatives are Acetylcholinesterase Inhibitors. Current Physical Chemistry , v. 5, p. 294-300, 2016.

• DA SILVA, CARLOS HENRIQUE TOMICH DE PAULA ; TAFT, CARLTON ANTHONY . 3D descriptors calculation and conformational search to investigate potential bioactive conformations, with application in 3D-QSAR and virtual screening in drug design. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS , v. 35, p. 1-9, 2016.

• SILVA, C. H. T. P. ; Taft, C. A. ; Vinicius Barreto da Silva . The Natural Alkaloid Piperine and its Acid and Ester Synthetic Derivatives are Acetylcholinesterase Inhibitors. Current Physical Chemistry , v. 5, p. 294-300, 2015.

• PEDERSOLI-MANTOANI, SUSIMAIRE ; SILVA, VINICIUS ; TAFT, CARLTON ; SILVA, CARLOS . Pharmacophore-based Drug Design of Novel Potential Tau Ligands for Alzheimer's Disease Treatment. Current Physical Chemistry , v. 4, p. 35-44, 2014.

• CANCHAYA, J. ; REBAZA, A. ; LEMELLE, D. ; TAFT, C. . Theoretical Studies of Doped Solid Oxides for Fuel Cell Applications. Current Physical Chemistry , v. 4, p. 45-64, 2014.

• ZHANG, YU ; TAFT, CARLTON . Quantum Chemistry Study on the Electronic Structures and Spectroscopic Properties of Dioxoosmium Complex Ions [OsO2(L)4]2± (L=CN, CO and CCH). Current Physical Chemistry , v. 4, p. 71-80, 2014.

• VARGAS, M. ; SANTOS, J. ; LEMELLE, D. ; TAFT, C. ; LONGO, E. . Ionization Modeling of Buckyball C70. Current Physical Chemistry , v. 4, p. 87-93, 2014.

• FERREIRA, FERNANDA ; COUTO, WAGNER ; FONTANA, VANESSA ; TAFT, CARLTON ; SILVA, CARLOS . Molecular Dynamics, Density Functional Theory, Pharmacophore Modeling, Molecular Interaction Fields and ADME/Tox Investigation of Novel Bioactive Compounds Interacting with CDK2 Surfaces. Current Physical Chemistry , v. 4, p. 94-105, 2014.

• TAFT, C.A. . Special Editorial Issue Energetics and Dynamics of Molecules, Solids, and Surfaces ? QUITEL 2012. The Journal of Physical Chemistry. A , v. 118, p. 5741-5742, 2014.

• BARROS, KARINA ; BEDOR, CHEILA ; TAFT, CARLTON ; PAVAO, ANTONIO . New Ketonethiosemicarbazones for Melanogenesis Inhibition. Current Bioactive Compounds , v. 10, p. 140-146, 2014.

• OLIVEIRA, MATHEUS ; FIGUEREDO, ANDREZA ; AQUINO, GILBERTO ; LEOPOLDINO, ANDREIA ; SILVA, VINICIUS ; TAFT, CARLTON ; SILVA, CARLOS . In Silico Design of Phenylbenzamide Derivatives Coupled to Pyrimidines as Novel hnRNP K Ligands Against Cancer. Current Bioactive Compounds , v. 10, p. 158-162, 2014.

• TAFT, CARLTON . Editorial (Thematic Issue: New Advances of Drug Design in Cancer Disease Part II). Current Bioactive Compounds , v. 10, p. 139-139, 2014.

• TAFT, CARLTON . Editorial (Thematic Issue: New Advances of Drug Design in Cancer Disease Part I). Current Bioactive Compounds , v. 10, p. 75-75, 2014.

• SILVA, C. H. T. P. ; RESENDE, J. ; TAFT, C. A. ; TAFT, C.A. . Ligand-Based Drug Design of Novel MARK-3 Inhibitors in Cancer. Current Bioactive Compund , v. 10, p. 112-123, 2014.

• TAFT, C. A. ; Silva, C.H.T.P. ; SILVA, C. H. T. P. . Comments on the paper -Levinthal-s question, revisited, and answered-. Journal of Biomolecular Structure & Dynamics , v. 30, p. x-xx, 2013.

• PINSETTA, F. R. ; TAFT, C. A. ; SILVA, C. H. T. P. . Rational Design of Novel Potential p38α MAPK Inhibitors with Drug-like Properties Using Pharmacophore and Similarity-based Virtual Screening Procedures. Current Bioactive Compounds , v. 9, p. 3-13, 2013.

• A. Taft, Carlton . Editorial (Hot Topic: New Advances of Drug Design in Alzheimer's Disease). Current Bioactive Compounds , v. 9, p. 1-2, 2013.

• SEMIGHINI, E. P. ; A. Taft, Carlton ; SILVA, C. H. T. P. . Structure and Ligand Based Rational Drug Design for Bace-1 Inhibitors. Current Bioactive Compounds , v. 9, p. 14-20, 2013.

• CHENARD DÍAZ, GISEL ; G. T. LEITE, GISELE ; REYES CRUZ, YORDANKA ; A. GOMES ARANDA, DONATO ; ALMARALES ARCEO, ÁNGEL ; C. FURTADO, NELSON ; A. Taft, Carlton . Biodiesel by Hydroesterification of Oil from the Microalgae Scenedesmus dimorphus. Letters in Organic Chemistry , v. 10, p. 263-268, 2013.

• HAGE-MELIM, LORANE ; SAMPAIO, SUELY ; TAFT, CARLTON ; SILVA, CARLOS . Phospholipase A2 Inhibitors Isolated From Medicinal Plants: Alternative Treatment Against Snakebites. Mini-Reviews in Medical Chemistry , v. 13, p. 1348-1356, 2013.

• DIAZ, G. C. ; CRUZ, Y. R. ; LEITE, G. G. ; ARANDA, D. A. G. ; ARCEO, A. A. ; FURTADO, N. C. ; TAFT, C. A. ; TAFT, C.A. . Hydroesterification Of Nannochloropsis Oculata Microalga's Biomass To Biodiesel Using As Catalyst Pure Niobium Oxide (Nb2O5), Niobium Oxide Supported On Alumina (Nb2O5/Al2O3) And Niobium Oxide Impregnated with Phosphoric Acid (Nb2O5H3PO4). Current Organic Chemistry , v. 17, p. 1350-1357, 2013.

• PINSETTA, FLÁVIO ROBERTO ; TAFT, CARLTON ANTHONY ; DE PAULA DA SILVA, CARLOS HENRIQUE TOMICH . Structure- and ligand-based drug design of novel p38-alpha MAPK inhibitors in the fight against the Alzheimer?s disease. Journal of Biomolecular Structure & Dynamics , v. 3, p. 1-17, 2013.

• MORAES, EDUARDO ; GARGANO, RICARDO ; POLITI, JOSÉ ; CASTRO, ELTON ; SANTOS, JOSÉ ; LONGO, ELSON ; TAFT, C. ; MARTINS, JOÃO . A Theoretical Investigation of ZnO Nanotubes: Size and Diameter. Current Physical Chemistry , v. 3, p. 400-407, 2013.

• ALMEIDA, JONATHAN ; TAFT, CARLTON ; SILVA, CARLOS . Density Functional Theory, Molecular Interaction Fields, Pharmacophore, Virtual Screening and Physical Chemistry of the Interactions of Novel Acetylcholinesterase Inhibitors in Alzheimer´s Disease. Current Physical Chemistry , v. 3, p. 419-430, 2013.

• ZHANG, Y. ; TAFT, C. ; ZHANG, X. ; LI, HUI . Magnetic, Optical and Conduction Properties of Transition Metal Nanowires. Current Physical Chemistry , v. 3, p. 441-450, 2013.

• SANTOS, J. ; FERREIRA, M. ; MARTINS, J. ; TAFT, C. ; LONGO, E. . Computational Studies of [(SnO2)n]m Nanotubes. Current Physical Chemistry , v. 3, p. 451-476, 2013.

• ZHANG, YU-HUA ; MENG, JIAN ; TAFT, CARLTON . Magnetism in CdV2O4 from First Principles. Current Physical Chemistry , v. 3, p. 485-492, 2013.

• PAIVA, GERSON S. ; Taft, Carlton A. ; CARVALHO, MARCOS C. ; Furtado, Nelson C. . Gamma-Rays in Association with the Rocket-Triggered Lightning Caused by Neutron Bursts. Atmospheric and Climate Science (Online) , v. 03, p. 459-464, 2013.

• PAIVA, G. S. ; SOUZA, I. A. ; CARVALHO, M. C. ; SILVA, E. C. B. ; CAVALCANTI, K. P. ; L. JR., R. F. ; TAFT, C. A. ; Taft, Carlton A. . A Comparative Study of the effects of Vitamins C and E in the Development of Sarcoma 180 in Mice. J Cancer , v. 4, p. 724-726, 2013.

• TAFT, CARLTON . EDITORIAL (Thematic Issue: Ceramics, Nanotubes, Advanced Materials: Theoretical and Experimental Structure-Property Relationships- Part I). Current Physical Chemistry , v. 3, p. 377-377, 2013.

• PAIVA, G.S. ; TAFT, C.A. . Cluster formation in Hessdalen lights. Journal of Atmospheric and Solar-Terrestrial Physics , v. 80, p. 336-339, 2012.

• G. S. Paiva ; TAFT, C. A. ; TAFT, C.A. . A mechanism to explain the spectrum of hessdalem lights phenomena. Meteorology and Atmospheric Physics (Print) , v. 117, p. 1-4, 2012.

• MARTINS, JOÃO B. L. ; Taft, Carlton A. ; LONGO, ELSON ; DE CASTRO, ELTON A. S. ; DA CUNHA, WILIAM F. ; POLITI, JOSÉ R. S. ; GARGANO, RICARDO . ONIOM study of dissociated hydrogen and water on ZnO surface. International Journal of Quantum Chemistry , v. 112, p. 3223-3227, 2012.

• MARTINS, J. B. L. ; Martins, João B. L. ; TAFT, C. A. ; GARGANO, Ricardo ; de Castro, Elton A. S. . Modelos Teóricos de Adsorção de H2 e CO em Superfícies de ZnO Utilizando Aglomerados. Revista Processos Químicos , v. 6, p. 14-26, 2012.

• PINSETTA, F. R. ; TAFT, C. A. ; SILVA, C. H. T. P. ; Silva, C.H.T.P. . Rational Design of Novel Potential MAPK p38-alpha Inhibitors with Drug-like Properties Using Pharmacophore and Similarity-based Virtual Screening Procedures. Current Bioactive Compounds , v. 9, p. 109-114, 2012.

• Gonçalves, Jussara de Araujo ; Ramos André Luis Dantas ; ROCHA, L. L. L. ; Domingos, A. K. ; Monteiro, R. S. ; Peres, José Sotolongo ; FURTADO, N. C. ; TAFT, C. A. ; D. A. G. Aranda . Niobium oxide solid catalyst: esterification of fatty acids and modeling for biodiesel production. Journal of Physical Organic Chemistry (Print) , v. 24, p. 54-64, 2011.

• Evandro P. Semighini ; RESENDE, J. ; , Peterson de Andradea ; Pedro Alves Bezerra Morais ; ivone Carvalho ; TAFT, C. A. ; P., C. H. T. . Using Computer-aided Drug Design and Medicinal Chemistry Strategies in the Fight Against Diabetes. Journal of Biomolecular Structure & Dynamics , v. 28, p. 675-843, 2011.

• G. S. Paiva ; TAFT, C. A. . Hessdalen Lights and Piezoelectricity from Rock Strain. Journal of Scientific Exploration , v. 25, p. 273-279, 2011.

• TAFT, C. A. . In silico design and search for acetylcholinesterase inhibitors in Alzheimer-s disease with a suitable pharmacokinetic profile and low toxicity. Future Medicinal Chemistry , v. 3, p. 947-960, 2011.

• G. S. Paiva ; TAFT, C. A. ; SOUZA, I. A. . A Comparative Study Of Glucose And Fructose In The Development Of Sarcoma 180 In Mice. Letters in Organic Chemistry , v. 8, p. 596-598, 2011.

• Evandro Pizeta Semighini1 ; TAFT, C. A. ; SILVA, C. H. T. P. . Homology modelling, virtual screening and molecular dynamics of the MARK3 KA1 domain for cancer drug design. Molecular Simulation (Print) , v. 37, p. 1199-1219, 2011.

• Tani Brito ; Roberta L. Ziolli ; TAFT, C. A. . THEORETICAL EVALUATION AND CLASSIFICATIONS OF POTENTIAL ANTIMALARIAL PHENAZINE COMPOUNDS. Letters in Organic Chemistry , v. 8, p. 752-762, 2011.

• G. S. Paiva ; TAFT, C. A. . COLOR DISTRIBUTION OF LIGHT BALLS IN HESSDALEN LIGHTS PHENOMENON. Journal of Scientific Exploration , v. 25, p. 735-746, 2011.

• Vinicius Barreto da Silva ; A. M. Leopoldino ; SILVA, C. H. T. P. ; TAFT, C. A. . Toxicophoric and Metabolic In Silico Evaluation of Benzimidazole and Phenylbenzamide Derivatives with Potential Application as Anticancer Agents. Drug Metabolism Letters , v. 5, p. 267-275, 2011.

• P. Almeida ; SOUZA, E. R. ; Gritta, D. S. ; Santos, E. S. ; TAFT, C. A. . Molecular Dynamics Simulation of the Adenylylsulfate Reductase from hyperthermophilic Archaeoglobus fulgidus. Molecular Simulation , v. 36, p. 199-203, 2010.

• de Araújo Gonçalves, Jussara ; Ramos, André Luis Dantas ; Rocha, Layla L. L. ; Domingos, Anderson Kurunczi ; Monteiro, Robson S. ; Peres, José Sotolongo ; Furtado, Nelson C. ; TAFT, C. A. ; Aranda, Donato A. G. . Niobium oxide solid catalyst: esterification of fatty acids and modeling for biodiesel production. Journal of Physical Organic Chemistry , p. n/a-n/a, 2010.

• SILVA, C. H. T. P. ; Vinicius Barreto da Silva ; Rodrigues, P. F. ; BONONI, F. C. ; BENEVENUTO, C. G. ; TAFT, C. A. . Computer-aided drug design and ADMET predictions for identification and evaluation of novel potential farnesyltransferase inhibitors in cancer therapy. Journal of Molecular Graphics & Modelling , v. 28, p. 513-523, 2010.

• Rocha, Layla L. L. ; Andre Luis Dantas Ramos ; Furtado, Nelson C. ; Taft, Carlton A. ; D. A. G. Aranda ; Filho, Nelson Roberto Antoniosi . Production of Biodiesel by a two-step Niobium Oxide Catalyzed Hydrolysis and Esterification. Letters in Organic Chemistry , v. 7, p. 571-578, 2010.

• G. Paiva ; Taft, Carlton A. . A HYPOTHETICAL DUSTY-PLASMA MECHANISM OF HESSDALEN LIGHTS. Journal of Atmospheric and Solar-Terrestrial Physics , v. 72, p. 1200-1203, 2010.

• SILVA, C. H. T. P. ; Taft, Carlton A. . Stoichiometry of amino acids drives protein folding?. Journal of Biomolecular Structure & Dynamics , v. 28, p. 635-636, 2010.

• dos Santos, Elias S. ; GRITTA, DERMEVAL S. ; TAFT, C. A. ; ALMEIDA, PAULO F. ; ALMEIDA, P. F. ; Ramos-de-Souza, Elias . Molecular dynamics simulation of the adenylylsulphate reductase from hyperthermophilic. Molecular Simulation (Print) , v. 36, p. 199-203, 2010.

• Y. Zhang ; J. Meng ; X. Q. Zhang ; H. Liu ; TAFT, C. A. . Pressure effects on the structural, electronic, and optical properties of Sin@SWCNTs. International Journal of Quantum Chemistry , v. 109, p. 1385-1395, 2009.

• SANTOS, J. R. ; PAVÃO, A. C. ; TAFT, C. A. . Ab initio calculations of magnetism in Fe, Co and Ni. Molecular Simulation , v. 35, p. 287-291, 2009.

• Y. Zhang ; X. Q. Zhang ; H. Liu ; G. Paiva ; TAFT, C. A. . A molecuar detector: Adsorbate induced conductance gap change of ultra-thin silicon wire. Surface Science , v. 603, p. 846-850, 2009.

• Lorane Izabel da S. Hage-Melim ; Evandro P. Semighini ; SILVA, C. H. T. P. ; TAFT, C. A. ; Suely V. Sampaio . Computer-Aided Drug Design of Novel PLA2 inhibitors candidates for treatmento of snakebite. Journal of Biomolecular Structure and Dynamics , v. 26, p. 27-35, 2009.

• Rafael C. Bernardi ; D. E. B. Gomes ; André T. Ota ; R. Gobato ; TAFT, C. A. ; Pedro G. Pascutti . Molecular dynamics sudy of biomembrane/locl anesthesics interactions. Molecular Physics , v. 107, p. 1437-1443, 2009.

• Y. Zhang ; J. Meng ; TAFT, C. A. . LiV2O4: Electronic, magneic structure and heavy-fermiion behaviour from first principles. Molecular Physics , v. 107, p. 1445-1452, 2009.

• D. A. G. Aranda ; Jussara de Arau jo Goncalves ; Andre Luis Dantas Ramos ; Augusto Ribeiro de Melo, ; O. A. C. Antunes ; FURTADO, N. C. ; TAFT, C. A. . The use of acids and zeolite catalysts for esterification reactions. Journal of Physical Organic Chemistry , v. 22, p. 709-716, 2009.

• M. D. Ferreira ; DIVINO, J. ; TAFT, C. A. ; LONGO, E. ; MARTINS, J. B. L. . Single walled MgF2 nanotubes. Computational Materials Science , v. 46, p. 233-238, 2009.

• Braun, G. h. ; H. P. Ramos ; R. M. Alves ; Vinicius B. Silva ; S. Giuliatti ; S. Sampaio ; TAFT, C. A. ; Silva, C. H. T. P. . Molecular Dynamics, Flexible Docking, Virtual Screening, ADMET Predictions, and Molecular Interaction Field Studies to Design Novel Potential MAO-B Inhibitors. Journal of Biomolecular Structure and Dynamics , v. 25, p. 347-356, 2008.

• TAFT, C. A. ; SILVA, C. H. T. P. . INVITED MINI REVIEW: Current Topics in Computer-aided Drug Design. Journal of Pharmaceutical Sciences , v. 97, p. 089-1098, 2008.

• TAFT, C. A. ; Vinicius B. Silva ; TOMICH, C. H. T. P. . Use of Virtual Screening, Flexible Docking, and Molecular Interaction Fields To Design Novel HMG-CoA Reductase Inhibitors for the Treatment of Hypercholesterolemia. The Journal of Physical Chemistry. A , v. 112, p. 2007-2011, 2008.

• Tani Brito ; Mariano A. Pereira ; Valéria S. Malta ; Edson S. Bento ; Miguel A. San-Miguel ; MARTINS, J. B. L. ; Andre Sih ; Roberta L. Ziolli ; TAFT, C. A. . Study of the structure-activity relationship for theoretical molecular descriptors using density functional theory and chemometric methods in cannabinoid metabolites. International Journal of Quantum Chemistry , v. 108, p. 2530-2539, 2008.

• TAFT, C. A. ; SILVA, C. H. T. P. . Pharmacokinetic and Pharmacodynamic Predictions of Novel Potential HIV-1 Integrase Inhibitors. Drug Metabolism Letters , v. 2, p. 256-260, 2008.

• TAFT, C. A. ; Vinicius B. Silva ; Daniel Fabio Kawano ; Adriano da Silveira Gomes ; I. Carvalho ; SILVA, C. H. T. P. . Molecular Dynamics, Density Functional, ADMET Predictions, Virtual Screening, and Molecular Interaction Field Studies for Identification and Evaluation of Novel Potential CDK2 Inhibitors In Cancer Therapy. The Journal of Physical Chemistry. A , v. 112, p. 8902-8910, 2008.

• TAFT, C. A. ; Valeria M. Longo ; A. T. de Figueireido ; Adaci B. Campos ; J. W. M. Espinosa ; A. C. Hernandes ; SAMBRANO, J. R. ; VARELA, J. A. ; LONGO, E. . Different Origins of Green-Light Photoluminescence Emission in Structurally Ordered and Disordered Powders of Calcium Molybdate. The Journal of Physical Chemistry. A , v. 112, p. 8920-8928, 2008.

• SAMBRANO, J. R. ; Valeria Longo ; LONGO, E. ; TAFT, C. A. . Electronic and structural properties of the (001) SrZrO3 surface. Journal of Molecular Structure , v. 813, p. 49-56, 2007.

• Rafael C. Bernardi ; D. E. B. Gomes ; PASCUTTI, P. G. ; ALMEIDA, R. C. C. ; TAFT, C. A. ; A. T. Ota . Water solvent and local anesthetics: A computational study. International Journal of Quantum Chemistry , v. 107, p. 1642-1649, 2007.

• SILVA, C. H. T. P. ; ivone Carvalho ; TAFT, C. A. . Virtual Screening, Molecular Interaction Field, Molecular Dynamics, Docking, Density Functional, and ADMET Properties of Novel AChE Inhibitors in Alzheimer?s Disease. Journal of Biomolecular Structure and Dynamics , v. 24, p. 515-524, 2007.

• Rafael C. Bernardi ; Diego E. B. Gomes ; André S. Ito ; André T. Ota ; PASCUTTI, P. G. ; TAFT, C. A. . Density functional and molecular dynamics simulaitons of local anesthetics in 0.0%NaCl solution. Molecular Simulation , v. 33, p. 1135-1141, 2007.

• Vinicius Silva ; ANDRIOLI, W. J. ; I. Carvalho ; TAFT, C. A. ; SILVA, C. H. T. P. . Computr-aided molecular design of novel HMG-CoA reductase inhibitor for the treatment of hypercholesterolemia. Journal of Theoretical and Computational Chemistry , v. 6, p. 811-821, 2007.

• Elaine F. F. da Cunha ; T. C. Ramalho ; ALENCASTRO, R. B. ; TAFT, C. A. . Computer-Assisted Analysis of the Interactions of Macrocyclic Inhibitors with wild Type and Mutant D168A Hepatitis C Virus NS3 Serine Protease. Letters in Drug Design & Discovery , v. 3, p. 625-632, 2006.

• TAFT, C. A. ; SILVA, C. H. T. P. E. . Invited International Review: Cancer and Aids: New Trends in Drug Design and Chemotherapy. Current Computer-Aided Drug Design , v. 2, p. 307-324, 2006.

• SILVA, C. H. T. P. E. ; CAMPO, V. L. ; I. Carvalho ; TAFT, C. A. . Molecular modeling, docking and ADMET studies applied to the design of a novel hybrid for treatment of Alzheimer's disease. Journal of Molecular Graphics & Modelling , v. 25, p. 169-179, 2006.

• P., C. H. T. ; I. Carvalho ; TAFT, C. A. . MOLECULAR DYNAMICS, DOCKING, DENSITY FUNCTIONAL, AND ADMET STUDIES OF HIV-1 REVERSE TRANSCRIPTASE INHIBITORS. Journal of Theoretical and Computational Chemistry , v. 5, p. 579-586, 2006.

• SILVA, C. H. T. P. ; TAFT, C. A. . Admet properties, database screening, molecular dynamics, density functional and docking studies of novel potencial anti-cancer compounds. Journal of Biomolecular Structure and Dynamics , v. 24, p. 263-268, 2006.

• L. D. T. Camara ; FURTADO, N. C. ; D. A. G. Aranda ; D. A. G. Aranda ; TAFT, C. A. . Molecular orbital approach for invesigating the kinetics of cracking hydroperoxides. Journal of Molecular Structure , v. 776, p. 41-45, 2006.

• SAMBRANO, J. R. ; NOBREGA, G. F. ; TAFT, C. A. ; ANDRES, J. ; BELTRAN, A. . A theoretical analysis of the TiO2/Sn doped (110) surface properties. Surface Science , v. 580, p. 71, 2005.

• SILVA, C. H. T. P. E. ; TAFT, C. A. . Molecular dynamics database screening, density functional and docking studies of novel RAR ligand in cancer chemotherapy. Biophysical Chemistry , v. 117, p. 73-77, 2005.

• T. C. Ramalho ; TAFT, C. A. . Thermal and solvent effects on the NMR and UV parameters of some bioreductive drugs. Journal of Chemical Physics , v. 123, p. 54319, 2005.

• TAFT, C. A. ; TOMICH, C. H. T. P. ; I. Carvalho . Homology modeling and molecular interaction field studies of α-glucosidases as a guide to structure-based design of novel proposed anti-HIV inhibitors. Journal of Computer-Aided Molecular Design , v. 19, p. 83-92, 2005.

• SILVA, C. H. T. P. E. ; G. Ponte ; A. F. Neto ; TAFT, C. A. . Rational design of diketoacid-containing ferrocene inhibittors of HIV-1 integrase. Bioorganic Chemistry , v. 33, p. 274, 2005.

• LEÃO, M. B. C. ; PAVÃO, A. C. ; V. A. A. Espinoza ; TAFT, C. A. . A multivariate model of chemical carcinogenesis. Journal of Molecular Structure , v. 719, p. 129-135, 2005.

• ORHAN, E. ; M. A. Santos ; PONTES, F. M. ; ANDRES, J. ; BELTRAN, A. ; VARELA, J. A. ; PIZANI, P. S. ; TAFT, C. A. ; LONGO, E. . Towards an insight of the photoluminescence of disordered CaWO4 from a joint experimental and theoretical analysis. Journal of Solid State Chemistry , v. 178, p. 1284, 2005.

• J. D. Santos ; LONGO, E. ; M. E. Banja ; V. A. A. Espinoza ; FLORES, J. V. ; TAFT, C. A. . A theoretical investigation of the interaction between H, Li, Na, K and fulerenes. International Journal of Quantum Chemistry , v. 102, p. 302, 2005.

• J. D. Santos ; LONGO, E. ; M. E. Banja ; V. A. A. Espinoza ; TAFT, C. A. . Semi-empirical studies of alkaline metals-fullerene MxC60, M@c60 interactions. Journal of Molecular Structure , v. 713, p. 161, 2005.

• SILVA, C. H. T. P. E. ; A. M. Leopoldino ; SILVA, E. H. T. ; V. A. A. Espinoza ; TAFT, C. A. . Computer-aided design of a novel ligand for retinoic acid receptor in cancer chemotherapy. International Journal of Quantum Chemistry , v. 102, p. 1131, 2005.

• SILVA, C. H. T. P. E. ; TAFT, C. A. . A QSAR study of T. cruzy epimastigotes inhibitors. Journal of Molecular Graphics & Modelling , v. 23, p. 89, 2004.

• E. R. Leite ; Fenelon M. Pontes ; Eduardo J. H. Lee ; Rosiana Aguiar ; LONGO, E. ; D. S. L. Pontes ; M. S. J. Nunes ; Paulo S. Pizani ; Franchesco Lanciotti Jr ; TAFT, C. A. . An investigation of metal oxides wich are photoluminiscent at Room Temperature. Journal of Molecular Structure , v. 668, p. 87-91, 2004.

• SILVA, C. H. T. P. E. ; ALMEIDA, P. ; TAFT, C. A. . Density functional and docking studies of retinoids for cancer treatment. Journal of Molecular Modeling , v. 10, p. 38-43, 2004.

• MARTINS, J. B. L. ; LONGO, E. ; TAFT, C. A. . Análise Teórica da Interação de CO, CO2 e NH3 con ZnO. Química Nova , v. 27, p. 5-9, 2004.

• TAFT, C. A. ; ORHAN, E. ; LONGO, E. ; E. R. Leite ; Fenelon M. Pontes ; BELTRAN, A. ; ANDRES, J. ; PIZANI, P. S. ; VARELA, J. A. ; BOSHI, T. M. . Combined Experimental and Theoretical Study to Understand the Photoluminescence of Sr. The Journal of Physical Chemistry. B (1997 : Online) , v. 108, p. 9221-9227, 2004.

• SILVA, C. H. T. P. E. ; TAFT, C. A. . Computer-aided molecular design of novel glucosidase inhibitors for AIDS treatment. Journal of Biomolecular Structure and Dynamics , v. 22, p. 59-64, 2004.

• ALMEIDA, P. F. ; R. S. Moreira ; ALMEIDA, R. C. C. ; CARVALHO, A. S. ; ESPERIDAO, M. C. A. ; TAFT, C. A. . Selection and application of microorganisms to improve oil recovery. Engineering in Life Sciences , v. 4, p. 319-325, 2004.

• MARTINS, J. B. L. ; LONGO, E. ; Octavio Rodríguez D. Salmón ; V. A. A. Espinoza ; TAFT, C. A. . The interaction of H2, CO,CO2, H2O and NH3 on ZnO surfaces: an Oniom Study. Chemical Physics Letters , v. 400, p. 481-486, 2004.

• J. C. F de Paula ; PAVÃO, A. C. ; TAFT, C. A. . The influence of O4 in Chapman?s model for stratospheric ozone. Journal of Molecular Structure , v. 713, p. 33-36, 2004.

• A. M. Leopoldino ; SILVA, C. H. T. P. ; Eloiza H. T. Silva ; V. A. A. Espinoza ; TAFT, C. A. . . Computer-aided design of a novel ligand for retinoic acid receptor in cancer chemotherapy. International Journal of Quantum Chemistry , v. 102, p. 1131, 2004.

• TAFT, C. A. ; LESTER JR, W. A. ; PAVÃO, A. C. ; GUIMARÃES, T. C. F. . INTERNATIONAL INVITED PAPER: Quantum Monte Carlo study of the CO interaction with a model surface for Cr (110). Molecular Physics , v. 101, p. 277-285, 2003.

• TAFT, C. A. ; M. Arissawa ; FELCMAN, J. . An investigation of nucleoside analogues with anti-hiv activity. International Journal of Quantum Chemistry , v. 93, p. 422-432, 2003.

• PAVÃO, A. C. ; PAULA, J. C. ; CUSTODIO, R. ; TAFT, C. A. . An electron transfer mechanism of O4 formation. Chemical Physics Letters , v. 370, p. 789-794, 2003.

• TAFT, C. A. ; ALAMEIDA, A. L. ; LONGO, E. . Effect of charge on the interaction of two C60 molecules from MNDO and ab initio UHF mehods:stability and homo-lumo gaps. Journal of Molecular Structure (Print) , J. Mol. Struct., v. 625, p. 189-197, 2003.

• TAFT, C. A. ; CARNEIRO, J. W. M. ; SEIDL, P. R. ; TOSTES, J. G. R. ; DIAS, J. F. . Hyperconjugation effects of hidroxyl and amine groups on chemical shifts of neighboring carbon nuclei. International Journal of Quantum Chemistry , v. 95, p. 322-328, 2003.

• LEÃO, M. B. C. ; F. Neri de Souza ; PAVÃO, A. C. ; TAFT, C. A. . Cancer protector activity of antioxidant compounds. Journal of Molecular Structure (Print) , v. 719, p. 129-135, 2003.

• ALMEIDA, A. L. ; MARTINS, J. B. L. ; LONGO, E. ; TAFT, C. A. ; MURGICH, J. ; A. Jalbout . Theoretical analysis of water coverage n MgO (001) surfaces with defects and without F, V and P type vacancies. Journal of Molecular Structure , v. 664, p. 111-124, 2003.

• TAFT, C. A. ; CARNEIRO, J. W. M. ; DIAS, J. F. ; Pinto, P. S. S. ; SEIDL, P. R. ; TOSTES, G. R. . CONFORMATIONAL EFFECTS ON NMR CHEMICAL SHIFTS OF HALF-CAGE ALCOHOLS CALCULATED BY GIA-DFT. Journal of Molecular Structure (Print) , v. 579, p. 101, 2002.

• MARTINS, E. ; PEREZ, M. A. ; LONGO, E. ; M. Arissawa ; TOSTES, J. G. R. ; TAFT, C. A. . INVITED PAPER: THEORETICAL AB INITIO STUDY OF RANITIDINE. International Journal of Quantum Chemistry , v. 90, p. 575, 2002.

• TOSTES, G. R. ; DIAS, J. F. ; SEIDL, P. R. ; CARNEIRO, J. W. M. ; TAFT, C. A. . Steric and electronic contributions to conformational effects on chemical shifts of acyclic alcohols. Journal of Molecular Structure , v. 580, p. 75, 2002.

• TAFT, C. A. ; PAVÃO, A. C. ; GUIMARAES, T. C. F. ; LEÃO, M. B. C. ; MOHALLEM, J. R. ; LESTER JR, W. A. . Interdisciplinary Applications of Pauling's Metallic Orbital and Unsynchronized Resonance to Problems of Modern Physical Chemistry:  Conductivity, Magnetism, Molecular Stability, Superconductivity, Catalysis, Photoconductivity, and Chemical Reactions. The Journal of Physical Chemistry. A , v. 105, p. 5-11, 2001.

• J. D. Santos ; LONGO, E. ; TAFT, C. A. . An investigation of the oxi-reduction of C60, the escited states, gap, and stability using MNDO and ab-initio methods. Journal of Molecular Structure , v. 538, p. 211, 2001.

• TAFT, C. A. ; SEIDL, P. R. ; TOSTES, G. R. ; CARNEIRO, J. W. M. ; DIAS, J. F. . Stereo-electronic efects on carbon-13 and hydrogen chemical shifts of byciclic alcohols. Journal of Molecular Structure , v. 539, p. 1, 2001.

• TAFT, C. A. ; ALAMEIDA, A. L. ; LONGO, E. ; FURTADO, N. C. . Theoretical study of MGO (001) surfaces, pure, doped with Fe, Ca and Al with and without adsorbed water. International Journal of Quantum Chemistry , v. 84, p. 705, 2001.

• TAFT, C. A. ; GUIMARÃES, T. C. F. ; FURTADO, N. C. ; PAVÃO, A. C. . Synthesis and characterization of Cr4Ti alloys:an improved catlyst for adsorbtion and dissociation of diatomic molecules. Journal of Materials Science , 2001.

• CARNEIRO, J. W. M. ; SILVA, C. H. T. P. E. ; TOSTES, G. R. ; SEIDL, P. R. ; PINTO, P. S. S. ; COSTA, C. H. T. ; TAFT, C. A. . Ab Initio and density functional study of the 5-pentacycle [6.2.13.6.02.7.0.4.30] dodecycle cation. Assymetrical hybrid bridged carbocation. Chemical Physics Letters , v. 456, p. 290, 2001.

• TAFT, C. A. ; TOSTES, J. G. R. ; SEIDL, P. R. ; CARNEIRO, M. ; DIAS, J. F. . Steric and electronic contributiohs to conformational effects of acyclic alcohols. Journal of Molecular Structure (Print) , v. 528, p. 1, 2001.

• PEREZ, M. A. ; LONGO, E. ; TAFT, C. A. . Theoretical Study of hyperbranhed pollymers. Journal of Molecular Structure , v. 507, p. 97-110, 2000.

• TAFT, C. A. ; LONGO, E. ; DIVINO, J. . The interaction of [C60=C60]n, n=1,0,-1,-2,-3,-4, HOMO -LUMO, and stability with the MNDO and ab-initio (Huzinaga Basis sets). THEOCHEM, 2000.

• TAFT, C. A. ; GUIMARÃES, T. C. F. ; PAVÃO, A. C. ; LESTER, W. A. . INVITED INTERNATIONAL REVIEW PAPER: : Adsorption And Dissociation Of Diatomic Molecules On Transition Metal Surfaces. International Reviews In Physical Chemistry, USA, v. 18, p. 163, 1999.

• GUIMARÃES, T. C. F. ; PAVÃO, A. C. ; TAFT, C. A. ; LESTER, W. A. . Dissociation Of N2 On Chromium Alloys:Ageneral Mechanism For Dissociation Of Diatomic Molecules. Physical Review B - Condensed Matter and Materials Physics , USA, v. 60, p. 11789-11794, 1999.

• MARTINS, J. B. L. ; LONGO, E. ; TAFT, C. A. . Lateral Interactions Of H2 And Co Molecules On Zno Surfaces:An Am1 Study. Journal of Molecular Structure , 1999.

• TAFT, C. A. ; SEIDL, P. R. ; CARNEIRO, J. W. M. ; SILVA, C. H. T. P. E. ; Pinto, P. S. S. ; LIE, S. K. . Old Models, new Data:Conformational effects on properties of half-cage compounds. Journal of Molecular Structure , v. 488, p. 151, 1999.

• ALMEIDA, A. L. ; MARTINS, J. B. L. ; TAFT, C. A. ; LONGO, E. ; ANDRES, J. ; LIE, S. K. . A Pm3 Theoretical Study Of The Adsorption And Dissociation Of Water Of Mgo Surfaces. Journal of Molecular Structure , v. 426, p. 199-205, 1998.

• ALMEIDA, A. L. ; MARTINS, J. B. L. ; TAFT, C. A. ; LONGO, E. ; LESTER, W. A. . Ab Initio And Semiempirical Studies Of The Adsorption And Dissociation Of Water On Pure, Defective And Doped Mgo (100) Surfaces. Journal Of Chemical Physics, v. 109, p. 3671, 1998.

• MARTINS, J. B. L. ; TAFT, C. A. ; PEREZ, M. A. ; STAMATO, F. M. L. G. ; ELSON, L. . Theoretical Study Of Metiamide, A Histamine H2 Antagonist. International Journal of Quantum Chemistry , v. 69, p. 117, 1998.

• ALMEIDA, A. L. ; MARTINS, J. B. L. ; TAFT, C. A. ; LONGO, E. ; LESTER, W. A. . Theoretical Study Of Water Coverage On Mgo Surfaces. International Journal of Quantum Chemistry , v. 71, p. 153, 1998.

• MARTINS, J. B. L. ; TAFT, C. A. ; LONGO, E. . Co2 And Nh3 Interaction On Zno Surface:An Am1 Study. International Journal of Quantum Chemistry , v. 70, p. 367, 1998.

• PAVAO, A. C. ; GUIMARAES, T. C. F. ; TAFT, C. A. ; LESTER, W. A. . INTERNATIONAL INVITED PAPER:REVIEW:Modeling The Adsorption And Dissociation Of Co On Transition Metal Surfaces. Journal of Molecular Structure , v. 458, p. 99, 1998.

• GUIMARÃES, T. C. F. ; PAVÃO, A. C. ; TAFT, C. A. ; LESTER, W. A. . Interaction Mechanism Of N2 With The Cr (110) Surface. Physical Review B - Condensed Matter and Materials Physics , v. 561, p. 7001, 1997.

• MARTINS, J. B. L. ; TAFT, C. A. ; TAFT, C. A. M. ; LONGO, E. ; ANDRES, J. . Ab Initio Study Of Co And H2 Interaction Of Zno Surfaces Using A Small Cluster Model. Journal of Molecular Structure , v. 398, p. 457, 1997.

• MARTINS, J. B. L. ; LONGO, E. ; TAFT, C. A. ; ANDRES, J. . Ab Initio And Semiemprical Mo Studies Using Large Cluster Models Of Co And H2 Adsorption And Dissociation On Zno Surfaces With The Formation Of Znh And Oh Species. Journal of Molecular Structure , v. 397, p. 147-157, 1997.

• TOSTES, J. G. R. ; SEIDL, P. R. ; TAFT, C. A. ; LIE, S. K. ; CARNEIRO, J. W. M. ; LESTER, W. A. . INVITED PAPER: INTERNATIONAL REVIEW: Carbon-Carbon And Carbon-Hydrogen Hyperconjugation In Neutral Alcohols. Chemical Physics Letters , v. 388, p. 85-0, 1996.

• MARTINS, J. B. L. ; ANDRES, J. ; LONGO, E. ; TAFT, C. A. . H2o And H2 Interaction On Zno Surfaces: A Mndo, Am1 And Pm3 Theoretical Study With Large Cluster Models. International Journal of Quantum Chemistry , v. 57, p. 861, 1996.

• BRAGA, M. ; ALAMEIDA, A. L. ; TAFT, C. A. . Theoretical Study Of The Interaction Of Cuco+ With Ar. Journal of Molecular Structure , v. 362, p. 359, 1996.

• MARTINS, J. B. L. ; LONGO, E. ; ANDRES, J. ; TAFT, C. A. . Co Interaction Witn Zno Surfaces: A Mndo, Am1 And Pm3 Theoretical Study With Large Cluster Models. Journal of Molecular Structure , v. 363, p. 249-0, 1996.

• TAFT, C. A. ; SEIDL, P. R. ; TOSTES, J. G. R. ; LIE, S. K. ; CARNEIRO, J. W. M. ; LESTER, W. A. . Ab Initio Study Of Hyperconjugation Effects On Charge Distribution In Representative Polycyclic Alcohols. Chemical Physics Letters, v. 248, p. 158, 1996.

• MARTINS, J. B. L. ; ANDRES, J. ; LONGO, E. ; TAFT, C. A. . A Theoretical Study Of (0001) And (1010) Zno Surfaces: Molecular Cluster, Basis Set And Effective Core Potential Dependence. Journal of Molecular Structure , v. 330, p. 347, 1995.

• MARTINS, J. B. L. ; ANDRES, J. ; LONGO, E. ; TAFT, C. A. . A Theoretical Study Of Water Adsorption Of (1010) And (0001) Zno Surfaces: Molecular Cluster, Basis Set And Effrective Core Potential Dependence. Journal of Molecular Structure , v. 330, p. 347, 1995.

• PAVAO, A. C. ; HAMMOND, B. L. ; SOTO, M. M. ; LESTER, W. A. ; TAFT, C. A. . Theoretical Study Of The Co Interaction With The Cr(110) Surface. Surface Science , v. 323, p. 340, 1995.

• NELSON, H. ; CUSTODIO, R. ; TOSTES, J. G. R. ; TAFT, C. A. . Effects Of Polarization Functions On Atomic Properties Of Bridge N And H Atoms Of Hcn...Hcn. Journal of Molecular Structure , v. 335, p. 11, 1995.

• MARTINS, J. B. L. ; ANDRES, J. ; LONGO, E. ; TAFT, C. A. . Theoretical Study Of Cluster Models And Molecular Hydrogen Adsorption On The Sno2 Surface. Journal of Molecular Structure , v. 335, p. 167, 1995.

• PAVAO, A. C. ; SEABRA, J. M. ; TAFT, C. A. . Theoretical Study Of The O4 Molecule. Journal of Molecular Structure , v. 335, p. 59, 1995.

• TOSTES, J. G. R. ; CARNEIRO, J. W. M. ; LIE, S. K. ; SEIDL, P. R. ; TAFT, C. A. ; SOTO, M. M. ; LESTER, W. A. . Ab Initio Studies Of Hyperconjugation Effects On Charge Distribution In Tetraciclododecane Alcohols. CHEMICAL PHYSICS LETTERS, v. 33, p. 239, 1995.

• BATISTA, L. J. ; TAFT, C. A. ; MARTINS, E. ; LONGO, J. ; ANDRES, J. G. T. ; RIBEIRO, C. A. . Quantum Chemical Study Of The Adsorption Of Water On Zinc Oxide Surface. J. MOL. STRUCT. (THEOCHEM) 109, 19 (1994), p. 0-0, 1994.

• TOSTES, J. G. R. ; CARNEIRO, J. W. M. ; LIE, S. K. ; SEIDL, P. R. ; TAFT, C. A. ; SOTO, M. M. ; LESTER, W. A. ; HAMMOND, J. B. L. . Hyperconjugation And Charge Distribution In Alicyclic Alcohols And Endo Norbornol. Journal of Molecular Structure , v. 306, p. 1019, 1994.

• PAVAO, A. C. ; SOTO, M. ; LESTER, W. A. ; HAMMOND, J. B. L. ; TAFT, C. A. . Molecular States Of The Co Interaction With 3d Metal Surfaces. Physical Review B - Condensed Matter and Materials Physics , v. 50, p. 1868, 1994.

• PAVAO, A. C. ; TAFT, C. A. ; GUIMARAES, T. C. ; LESTER, W. A. . INVITED PAPER:INTERNATIONAL REVIEW: Breaking Bonds Of Diatomic Molecules On Transition Metal Surfaces. Trends In Chemical Physics, v. 3, p. 109-127, 1994.

• CARNEIRO, J. W. M. ; SEIDL, P. R. ; TOSTES, J. G. R. ; TAFT, C. A. ; HAMMOND, B. L. ; SOTO, M. ; LESTER, W. A. . The Effects Of Lone Pairs On Charge Distribution In The Tetracyclic Nornornyl Derivatives. Chemical Physical Letters, v. 202, p. 278, 1993.

• PAVAO, A. C. ; BRAGA, M. ; TAFT, C. A. ; HAMMOND, B. L. ; LESTER, W. A. . Theoretical Study Of The Co Interaction With 3d-Metal Surfaces. Physical Review B - Solid State , v. 43, p. 6962, 1991.

• PAVAO, A. C. ; BRAGA, M. ; TAFT, C. A. ; HAMMOND, B. L. ; LESTER, W. A. . Theoretical Study Of The Co Interaction With The Fe(100) Surface. Physical Review B - Solid State , v. 44, p. 1910, 1991.

• SEIDL, P. R. ; LEAL, K. Z. ; CARNEIRO, J. W. M. ; TOSTES, J. G. R. ; TAFT, C. A. ; HAMMOND, B. L. ; LESTER, W. A. . Ab Initio Charge Distributions In Half-Cage Compounds. Journal of Molecular Structure , v. 204, p. 183, 1990.

• HAMMOND, B. L. ; LESTER, W. A. ; BRAGA, J. M. ; TAFT, C. A. . Theoretical Study Of The Interaction Of Ionized Transition Metals (Cr,Mn,Fe,Co,,Ni,Cu) With Argon. Physical Review B - Condensed Matter and Materials Physics , v. 41, p. 10447, 1990.

• SEIDL, P. R. ; CARNEIRO, J. W. M. ; TOSTES, J. G. R. ; TAFT, C. A. ; DUPUIS, M. . Ab Initio Charge Distribution In Tetracyclic Norbornlyl Derivatives. CHEMICAL PHYSICS LETTERS, v. 175, p. 182, 1990.

• FURTADO, N. C. ; TAFT, C. A. ; CASSEDANE, J. O. . Oxidation Of Potassium Dithioferrate And Consequent Formation Of The Mineral Yavapaiita. Journal of Materials Science , v. 24, p. 2751, 1989.

• CALDAS, A. ; TAFT, C. A. ; NAZARENO, H. N. . An Investigation Of The Phase Transition In Smse Using The Full Relativistic Kkr Model. Journal of Physics Condensed Matter, v. 1, p. 9581, 1989.

• PAVÃO, A. C. ; TAFT, C. A. ; HAMMOND, B. L. ; LESTER, W. A. . A Molecular Model For Magnetic Iron. Physical Review B - Solid State , v. 40, p. 2879, 1989.

• TORRIANI, I. L. ; ARGUELLO, Z. P. ; FERREIRA, A. R. ; SUASSUNA, F. J. ; TAFT, C. A. . Hydrogenation And Structural Changes In Potasium Dithioferrate Under Heat Treatment. Journal of Materials Science , v. 23, p. 1068, 1988.

• TOSTES, J. G. R. ; TAFT, C. A. ; RAMOS, M. N. ; LESTER, W. A. . Role Of Polarization Functions On The Bridge Hydrogen Atom In Hcn..Hcn. International Journal of Quantum Chemistry , v. 34, p. 85-0, 1988.

• SEIDL, P. R. ; LEAL, K. Z. ; TOSTES, J. G. R. ; TAFT, C. A. ; HAMMOND, B. L. ; LESTER, W. A. . An Ab Initio Investigation Of The Effects Of 2-Endo Substi.Tuents On norbanane. CHEMICAL PHYSICS LETTERS, v. 147, p. 373, 1988.

• SHARMA, Y. K. ; IANNARELLA, I. ; WAGNER, F. ; TAFT, C. A. ; FURTADO, N. C. ; ARSENIO, T. P. . Observation Of A Second Order Phase Transition In Csfes2. Hyperfine Interactions , v. 41, p. 517-0, 1988.

• RAMOS, M. N. ; TAFT, C. A. ; TOSTES, J. G. R. ; LESTER, W. A. . An Ab-Initio Spectroscopic Study Of The Hnc...Hnc Linear Complexes. Journal of Molecular Structure , v. 175, p. 303, 1988.

• BRAGA, M. ; ALMEIDA, A. L. ; TAFT, C. A. ; HAMMOND, B. L. ; LESTER, W. A. . Theoretical Study Of The Interaction Of Fe, Fe+ And Feco With Ar. Journal of Chemical Physics , v. 89, p. 4867, 1988.

• TAFT, C. A. ; AZEVEDO, J. C. ; TOSTES, J. G. R. ; LESTER, W. A. . Ab Initio Studies Of The Linear Complelxes Hc3n...Hc3n. Journal of Molecular Structure , v. 168, p. 169, 1988.

• LIE, S. K. ; BRAGA, M. ; TAFT, C. A. . Electronic Structure, Hyperfine Interactions And Radial Densities In The Fe1+ Tetrahedral Sulfides As Calculated By The Multiple- Scattering Method. Physical Review B - Condensed Matter and Materials Physics , v. 38, p. 4382, 1988.

• BRAGA, M. ; LIE, S. K. ; TAFT, C. A. ; LESTER, W. A. . Electronic Structure, Hyperfine Interactions And Magnetic Properties For Iron Octahedral Sulfides. Physical Review B - Condensed Matter and Materials Physics , v. 38, p. 10837, 1988.

• BRAGA, M. ; TAFT, C. A. . Molecular Orbital Interaction In Isolated Transition Metal Aoms. Physical Review B - Condensed Matter and Materials Physics , v. 306, p. 4435, 1987.

• TOSTES, J. G. R. ; TAFT, C. A. ; RAMOS, M. N. . Ab Initio Studies In Hydrogen Bonded Complexes Involving Hcn And Hc3n. Journal of Physical Chemistry , v. 91, p. 3157, 1987.

• WALKIMAR, J. ; CARNEIRO, M. ; SEIDL, P. R. ; TOSTES, J. G. R. ; TAFT, C. A. . The Effect Of Substituents (Oh And Cnhm) In Norbornane At 2-Exo And Endo Sites. Journal of Molecular Structure , v. 152, p. 2811, 1987.

• BIASI, R. S. ; TAFT, C. A. ; FURTADO, N. C. . Electron Spin Resonance In Hydrogenated Rbfes2. Matrial Science Letters, v. 6, p. 1185-0, 1987.

• BRAGA, M. ; TAFT, C. A. . On The Multiple Scattering Cluster Model Of The Transition Metal Atomsisolated In Rare Gas Matrices. Journal of Chemical Physics , v. 82, p. 922, 1986.

• CALDAS, A. ; TAFT, C. A. ; NAZARENO, H. N. . Fully Relativistic Band Structure Of Smte. Journal of Physics Condensed Matter, v. 19, p. 316, 1986.

• BIASI, R. S. ; TAFT, C. A. ; FURTADO, N. C. . Electron Spin Resonance In Hydrogenated Kfes2. Journal Of Material Science Letter, v. 5, p. 1191-0, 1986.

• DOMINGUES, P. H. ; TAFT, C. A. ; FURTADO, N. C. ; ARSENIO, T. P. . Mossbauer Studies Of Hydrogenated Potassium Di-Thioferrate. Solid State Communications , v. 56, p. 193, 1985.

• MAUGER, A. ; ESCORNE, M. ; TAFT, C. A. ; FURTADO, N. C. ; ARGUELLO, Z. P. ; ARSENIO, T. P. . Exchange Interactions In The Quasi-Linear-Chain Antiferromagnet Kfes2. Physical Review B - Condensed Matter and Materials Physics , v. 30, p. 5300-0, 1984.

• ARGUELLO, Z. P. ; TORRIANI, I. ; FURTADO, N. C. ; ARSENIO, T. P. ; TAFT, C. A. . The Growth Of Single Crystal Kfes2 And Rbfes2 By The Bridgeman Method. Journal of Crystal Growth , v. 67, p. 483-0, 1984.

• CALDAS, A. ; TAFT, C. A. ; NAZARENO, H. N. . Kkr Relativistic Electronic Structure For Sms. Journal Of Physics C Solid State Physics, v. 16, p. 887-0, 1983.

• COOPER, D. M. ; DICKSON, D. P. E. ; DOMINGUES, P. H. ; GUPTA, G. P. ; JOHNSON, C. E. ; THOMAS, M. F. ; TAFT, C. A. ; WALKER, P. J. . Applied Magnetic Field Mossbauer Studies Of The Quasi One-Dimensional System Afes2 A=K,Rb,Cs. Journal of Magnetism and Magnetic Materials , v. 36, p. 171-0, 1983.

• LIE, S. K. ; TAFT, C. A. . Investigation Of The Electronic Structure, Hyperfine Interactions And Radial Densities In The Iron Tetrahedral Sulphides With The Use Of Themultiple Scattering Xa Method. Physical Review B - Solid State , v. 28, p. 7308-0, 1983.

• DOMINGUES, P. H. ; ARSENIO, T. P. ; FURTADO, N. C. ; TAFT, C. A. . Quadrupolar And Magnetic Hyperfine Anisotropy In Csfes2. Physica Status Solidi. B, Basic Research , v. 14, p. K161-0, 1982.

• LIE, S. K. ; TAFT, C. A. . An Investigation Of The Radial Densities In The Fes45- Cluster As Calculated By The Multiple Scattering Xa Method. Chem Phys Lett, v. 89, p. 463-0, 1982.

• ARSENIO, T. P. ; ARGUELLO, Z. ; DOMINGUES, P. H. ; FURTADO, N. C. ; TAFT, C. A. . Temperature Dependence Of Hyperfine Field And Resonance Fraction In Rbfes2. Physica Status Solidi. B, Basic Research , v. 110, p. 129-0, 1982.

• DOMINGUES, P. H. ; ARSENIO, T. P. ; FURTADO, N. C. ; TAFT, C. A. . Quadrupolar And Magnetic Hyuperfine Anisotropy In Csfes2. Physica Status Solidi. B, Basic Research , v. 14, p. K161-0, 1982.

• ASRSENIO, T. P. ; DOMINGUES, P. H. ; FURTADO, N. C. ; TAFT, C. A. . Magnetic And Quadrupolar Hyperfine Anisotropy In Single Crystal Rubidium Dithioferrate. Solid State Communications , v. 38, p. 205-0, 1981.

• BRAGA, M. ; TAFT, C. A. . Hyperfine Interactions Of Fe And Cu Substitutional Impurities In Argox. Journal of Chemical Physics , v. 74, p. 2969-0, 1981.

• BIASI, R. S. ; TAFT, C. A. ; FURTADO, N. C. . Electron Spin Resonance In The Inear Chain Compound Rbfes2. Journal of Magnetism and Magnetic Materials , v. 23, p. 211-0, 1981.

• ARSENIO, T. P. ; DOMINGUES, P. H. ; TAFT, C. A. . Temperature Dependence Of The Hyperfine Field And Resonance Fraction In Linear Chain Antiferromagnet Kfes2. Physica Status Solidi. B, Basic Research , v. 105, p. 31-0, 1981.

• AZEVEDO, J. C. ; TAFT, C. A. . Third Order Perturbation Theory Effects On The Indirect Exchange Interaction. Journal of Physics and Chemistry of Solids , v. 42, p. 1015-0, 1981.

• TAFT, C. A. ; MOREIRA, R. ; XAVIER, S. . Finite Temperature Effects On The Indirect Exchange Interactions In Intrinsic Semiconductors. Journal of Magnetism and Magnetic Materials , v. 15, p. 1281-0, 1980.

• TAFT, C. A. ; MOREIRA, R. ; XAVIER, S. . Effects Of The Mean Free Path On The Indirect Exchange Interactions In magnetic Semiconductors. Journal Of Physics C Solid State Physics, v. 13, p. 3403-0, 1980.

• MOREIRA, R. ; XAVIER, C. A. ; TAFT, C. A. . Effects Of The Mean Free Path And Energy Gaps On The Indirect Interaction In Semiconductors And Insulators. Journal of Physics Condensed Matter, v. 13, p. 3403-0, 1980.

• MOREIRA, R. ; XAVIER, C. A. ; TAFT, C. A. . Effects Of Finite Temperatures, Valence Bands And Energy Gaps On The Indirect Exchange Interaction In Intrinsic Semiconductors. Journal of Physics and Chemistry of Solids , v. 41, p. 247-0, 1980.

• TAFT, C. A. ; MOREIRA, R. . Effects Of The Mean Free Path On The Indirect Exchange Interaction In The Bloembergen-Rowland Approximation. Journal of Magnetism and Magnetic Materials , v. 15, p. 325-0, 1980.

• MOREIRA, R. ; TAFT, C. A. ; XAVIER, C. A. . Effects Of Ellipsoidal Fermi Surfaces And Relaxation Processes On The Indirect Exchange In The Bloembergen-Rowland Apporoximation. Journal of Physics and Chemistry of Solids , v. 41, p. 247-0, 1980.

• TAFT, C. A. ; SOUZA, N. G. ; CUNHA, S. F. ; FURTADO, N. C. . An Investigation Of The Magnetic Hyperfine Interactions In Lifes2 By Mossbauer Spectroscopy And Magnetic Susceptibility Measurements. Journal of Physics and Chemistry of Solids , v. 41, p. 61, 1980.

• TAFT, C. A. ; BRAGA, M. . Electronic Structure And Hyperfine Interactions In Tetrahedral Alkali-Dithioferrate(Iii) As Calculated By The Multiple Scattering Methods. Physical Review B - Condensed Matter and Materials Physics , v. 21, p. 5802-0, 1980.

• BIASI, R. S. ; TAFT, C. A. ; FURTADO, N. C. . Temperature Dependence Of The Esr Linewidth In Kfes2. Journal of Magnetism and Magnetic Materials , v. 21, p. 125-0, 1980.

• SCORZELLI, R. B. ; TAFT, C. A. ; DANON, J. ; GARG, V. K. . Quadrupolar And Nagnetic Hyperfine Anisotropy In Single Crystal Potassium Ditioferrate. Journal Of Physics C Solid State Physics, v. 11, p. L397-0, 1979.

• TAFT, C. A. ; PAOLI, M. A. . Adsorption Spectroscopoy Of Afes2 (A=K, Rb, Cs) Compounds. CHEMICAL PHYSICS LETTERS, v. 68, p. 94, 1979.

• TAFT, C. A. ; PAOLI, M. A. . Adsorption Spectroscopy Of Afes2 (A=K, Rb, Cs) Compounds. Chemical Physics Letteers, v. 68, p. 94, 1979.

• LARA, S. ; XAVIER, R. M. ; TAFT, C. A. . Indirect Interactions Between Localized Magnetic Moments In Intrinsic Semiconductors. Journal of Physics and Chemistry of Solids , v. 39, p. 247-0, 1978.

• BIASI, R. S. ; TAFT, C. A. . Magnetic Resonance In Kfes2 Single Crystals. Journal of Materials Science , v. 13, p. 2274-0, 1978.

• LARA, S. ; XAVIER, R. M. ; TAFT, C. A. . On The Origin Of The Exchange Interaction In Euo And Eus. Solid State Communications , v. 24, p. 635-0, 1977.

• LARA, S. ; TAFT, C. A. ; MOREIRA, R. ; XAVIER, C. A. . Remarks On The Effects Of Pressure On The Enrgy Gap In Euo And Eus. Physica Status Solidi. B, Basic Research , v. 84, p. k143, 1977.

• TAFT, C. A. . Oxygen Dipolar Contributions To The Efg Tensor In Crystals Of The Afeo2 Type (A=Na,Cu, Ag). Journal of Physics Condensed Matter, v. 10, p. L369, 1977.

• LARA, S. ; XAVIER, R. M. ; TAFT, C. A. . Indirect Interactions Between Localized Magnetic Moments In Doped Semiconductors. Journal of Physics and Chemistry of Solids , v. 38, p. 795, 1977.

• ESQUIVEL, D. M. S. ; TAFT, C. A. ; DANON, J. . Dipolar Contributions To The Efg Tensor In Crystals Of The Naxo2 Type (X=In,Cr,Ti,Sc). Journal of Physics Condensed Matter, v. 10, p. 7264, 1977.

• TAFT, C. A. ; ESQUIVEL, D. M. S. ; DANON, J. . Sulphur And Selenium Dipolar Contributions To The Efg Tensor In Crystals Of The Naxo2 Type (X=In,Cr, A=S, Se). Journal of Physics Condensed Matter, v. 10, p. 103-0, 1977.

• TAFT, C. A. . Mossbauer Spectroscopy Of Nafes2: Magnetic Hyperfine Fields And Covlency In Mfes2 Compounds(M=Na,K,Rb,Cs). The European Physical Journal. B, Condensed Matter Physics , v. 35, p. 15, 1977.

• TAFT, C. A. ; RAJ, D. ; DANON, J. . Covalency Effects In Hyperfine Interactions In Rbfes2. Revista Mexicana de Fisica , v. 25, p. 89-0, 1976.

• SAITOVITCH, H. ; TAFT, C. A. . An Invesatigation Of The Electric Quadrupole Interaction (Eqi) In (Lead-Barium) Zirconate Compounds By Perturbed Angular Correlations. Solid State Communications , v. 20, p. 639, 1976.

• TAFT, C. A. ; RAJ, D. ; DANON, J. . Charge Distribution And Covalency Effects On Mossbauer Parameters In Kfes2. Journal of Physics and Chemistry of Solids , v. 36, p. 283-0, 1975.

• TAFT, C. A. ; RAJ, D. ; DANON, J. . Point Charge Model Calculations In Nafeo2. Physica Status Solidi. B, Basic Research , v. 64, p. 111-0, 1974.

• TAFT, C. A. ; RAJ, D. ; DANON, J. . Covalency Effects In Hyperfine Interactions In Alcali- Dithioferrates. The European Physical Journal. B, Condensed Matter Physics , v. 35, p. 241, 1974.

• TAFT, C. ; ALMEIDA, P. F. . Trends and Innovations in Energetic Sources, Functional Compounds and Biotechnology. 1. ed. Springer Nature Switzerland AG, 2023. v. 1.

• Taft, C. A. ; LAZARO, S. R. . Research Topics in Bioactivity, Environment and Energy; Experimental and Theoretical Tools. 1. ed. Cha: Springer Nature, 2022. v. 1. 734p .

• PORTA, F. A. L. ; TAFT, C. A. . Functional properties of advanced engineering materials and biomolecules. 1. ed. Springer Nature Switzerland AG: Springer Nature, 2021. v. 1. 600p .

• PORTA, F. A. L. ; TAFT, C. A. . Emerging Research in Science and Engineering based on advanced experimental and computaional strategies. 1. ed. Switzerland: SpringerNature, 2020.

• TAFT, C. A. ; SILVA, C. H. T. P. . New Developments in Medicinal Chemistry, Volume 2. 1. ed. Bentham Science, 2014. v. 2.

• Taft, Carlton A. ; SILVA, C. H. T. P. . New development s in medicinal chemistry, Vol. 1. USA: Bentham Science Publishers, 2010. v. 1. 245p .

• SILVA, C. H. T. P. ; TAFT, C. A. . Current Methods in Medicinal Chemistry and Biological Physics, 2008, Vol. 2. Kerala: Research Signpost, 2008. v. 1. 275p .

• TAFT, C. A. ; SILVA, C. H. T. P. . Current Methods i Medicinal Chemistry and Biological Physics 2007, Vol. 1. Kerala, 2007. v. Vol 1. 275p .

• TAFT, C. A. . Editor: Modern Biotechnology in medicinal chemistry and industry. Kerala: Research Signpost, 2006.

• TAFT, C. A. . Current Trends in Biotechnology (Editor in Chief). Kerala: Research Signpost, 2005.

• PINTO, F. M. ; CONTI, M. C. M. D. ; DEY, S. ; VELILLA, E. ; Taft, C. A. ; PORTA, F. A. L. . Emerging Metal-Halide Perovskite Materials for Enhanced Solar Cells and Light-Emitting Applications. In: Carlton A. Taft and Sergio R. de Lazaaro. (Org.). Research Topics in Bioactivity, Environment and Energy; Experimental and Theoretical Tools. 1ed.Cha: Springer, 2022, v. 1, p. 45-85.

• Taft, C. A. ; CANCHAYA, J. G. S. . Overview: Catalysts, Feedstocks in Biodiesel Production. In: Carlton A. Taft and Sergio R. de Lazaaro. (Org.). Research Topics in Bioactivity, Environment and Energy; Experimental and Theoretical Tools. 1ed.Cha: Springer, 2022, v. 1, p. 337-357.

• MARINO, B. L. B. ; FERREIRA, J. V. ; SÁ ; CARVALHO, J. C. T. ; FERREIRA, I. M. ; GOMES, S. Q. ; SILVA, C. H. T. P. ; Taft, Carlton A. ; HAGE-MELIM, L. I. S. . In Silico Drug Design and in Vivo Acute Toxicity Assay of Chalcone Analogs with Biological Antiparkinsonian Activity. In: Carlton A. Taft and Sergio R. de Lazaaro. (Org.). Research Topics in Bioactivity, Environment and Energy; Experimental and Theoretical Tools. 1ed.Cha: Springer, 2022, v. 1, p. 361-387.

• FERREIRA, J. V. ; CHAVES, G. A. ; BATISTA, M. A. ; CORREIA, L. C. ; SOUZA, L. R. ; COSTA, D. C. ; BARCELOS, M. P. ; SILVA, C. H. T. P. ; Carlton A. Taft ; HAGE-MELIM, L. I. S. . Pathophysiology, Molecular Interaction Mechanism, Metabolism, Pharmacotherapy and New Perspectives in the Pharmacological Treatment of Chemical Dependence on the Main Illicit Drugs Consumed in the World. In: Carlton A. Taft and Sergio R. de Lazaaro. (Org.). Research Topics in Bioactivity, Environment and Energy; Experimental and Theoretical Tools. 1ed.Cha: Springer, 2022, v. 1, p. 405-449.

• SILVA, R. C. ; SANTOS, C. B. R. ; Taft, C. A. ; SILVA, G. M. ; SILVA, C. H. T. P. . Advances in Computational Techniques for Discovery and Development of Drugs Against Leishmaniasis, a Brief Review. Advances in Computational Techniques for Discovery and Development of Drugs Against Leishmaniasis, a Brief Review. 1ed.Cha: Springer, 2022, v. 1, p. 465-480.

• Taft, C. A. . Vaccine History: From Smallpox to Covid-19. Vaccine History: From Smallpox to Covid-19. 1ed.Cha: Springer, 2022, v. 1, p. 519-543.

• TEÓ ; BAILÃ ; PAULA, J. R. ; GOMES, C. M. ; SILVA, V. B. ; Taft, C. A. ; PAULA, J. A. M. ; BORGES, L. L. . Phytotechnological and Pharmaceutical Potential of Eugenia Genus. In: Carlton A. Taft and Sergio R. de Lazaaro. (Org.). Ligand-Based Drug Design for Selection of Molecules with Pharmacological Activity in Essential Tremor. 1ed.Cha: Springer, 2022, v. 1, p. 569-582.

• SILVA, A. C. J. ; GOMES, S. Q. ; BARCELOS, M. P. ; SILVA, C. H. T. P. ; Taft, C. A. ; HAGE, L. I. S. . Ligand-Based Drug Design for Selection of Molecules with Pharmacological Activity in Essential Tremor. In: Carlton A. Taft and Sergio R. de Lazaaro. (Org.). Research Topics in Bioactivity, Environment and Energy; Experimental and Theoretical Tools. 670ed.Cha: Springer, 2022, v. 1, p. 603-603.

• OLIVEIRA, A. M. ; SILVA, A. E. S. ; PINHEIRO, A. A. ; CORREIA, L. C. ; BRAGA, F. S. ; GEMAQUE, L. R. P. ; SANTOS, C. B. R. ; SILVA, C. H. T. P. ; Taft, C. A. ; HAGE-MELIM, L. I. S. . Molecular Modeling of Acetylcholinesterase Inhibitors for the Treatment of Alzheimer's Disease. In: Carlton A. Taft and Sergio R. de Lazaaro. (Org.). Molecular Modeling of Acetylcholinesterase Inhibitors for the Treatment of Alzheimer's Disease. 1ed.Cha: Springer, 2022, v. 1, p. 697-734.

• TAFT, C.A. ; J. G. Solano ; SANTOS, J. D. . Review: Simulation Models for Materials and Biomolecules. In: Springer Nature. (Org.). Functional Properties of Advanced Engineering Materials and Biomolecules. 1ed.Springer Nature Switzerland AG: Springer Nature, 2021, v. , p. 27-82.

• PINTO, F. M. ; DEY, S. ; DUARTE, T. M. ; TAFT, C.A. ; PORTA, F. A. L. . Perovskite-Like Quantum Dots Designed for Advanced Optoelectronic Applications. In: Felipe La Porta and Carlton A. Taft. (Org.). Functional Properties of Advanced Engineering Materials and Biomolecules. 1ed.Springer Nature Switzerland AG: Springer Nature, 2021, v. , p. 83-108.

• FEDERICO, L. B. ; BARCELLOS, M. P. ; SILVA, G. M. ; FRANCISCHINI, I. A. G. ; TAFT, C.A. ; SILVA, C. H. T. P. . Key Aspects for Achieving Hits by Virtual Screening Studies. In: Felipe La Porta and Carlton A. Taft. (Org.). Key Aspects for Achieving Hits by Virtual Screening Studies. 1ed.Springer Nature Switzerland AG: Springer Nature, 2021, v. , p. 455-487.

• MACEDO, W. J. C. ; SILVA, R. C. ; TAFT, C.A. ; RODRIGUEZ, A. F. R. ; SILVA, C. H. T. P. ; Anselmo F. R. Rodriguez ; CAMPOS, J. M. ; SANTOS, C. B. R. . ? High-Throughput-Based Virtual Screening via Molecular Docking for Oxidative Stress Mediated by ROS Enzyme. In: Felipe La Porta and Carlton A. Taft. (Org.). ? High-Throughput-Based Virtual Screening via Molecular Docking for Oxidative Stress Mediated by ROS Enzyme. 1ed.Springer Nature Switzerland AG: Springer Nature, 2021, v. , p. 489-513.

• GOMES, S. Q. ; RAITZ, I. ; BARCELLOS, M. P. ; TAFT, C.A. ; SILVA, C. H. T. P. . Syntheses and Biological Applications of Fluorescent Probes. In: Felipe La Porta and Carlton A. Taft. (Org.). Properties of Advanced Engineering Materials and Biomolecules. 1ed.Springer Nature Switzerland AG: Springer Nature, 2021, v. , p. 515-566.

• ASSIS, L. C. ; CASTRO, A. A. ; RAMALHO, T. C. ; TAFT, C.A. ; PORTA, F. A. L. . An Overview of New Strategies Based on Functional Nanoscale Materials to the Treatment of Tuberculosis. In: Felipe La Porta and Carlton A. Taft. (Org.). Properties of Advanced Engineering Materials and Biomolecules. 1ed.Springer Nature Switzerland AG: Springer Nature, 2021, v. , p. 567-590.

• MARINO, B. L. B. ; SOUSA, K. P. A. ; SANTOS, C. B. R. ; TAFT, C.A. ; SILVA, C. H. T. P. ; HAGE-MELIM, L. I. S. . An in Silico Study of Natural Compounds as Potential MAO-B Inhibitors for the Treatment of Parkinson?s Disease. In: Felipe La Porta and Carlton A. Taft. (Org.). An in Silico Study of Natural Compounds as Potential MAO-B Inhibitors for the Treatment of Parkinson?s Disease. 1ed.Springer Nature Switzerland AG: Springer Nature, 2021, v. , p. 591-617.

• SILVA, V. B. ; SILVA, F. A. M. E. ; GARCIA, C. B. ; LEOPOLDINO, A. M. ; SILVA, C. H. T. P. ; TAFT, C.A. . Anticancer Lead Compounds that Prevent DNA Binding to hnRNP K. In: Felipe La Porta and Carlton A. Taft. (Org.). Functional Properties of Advanced Engineering Materials and Biomolecules. 1ed.Springer Nature Switzerland AG: Springer Nature, 2021, v. , p. 677-694.

• SILVA, R. C. ; FERREIRA, I. M. ; FEDERICO, L. B. ; HAGE-MELIM, L. I. S. ; MACEDO, W. J. C. ; PORTO, A. L. M. ; TAFT, C.A. ; SILVA, C. H. T. P. . ADME/Tox Study and Molecular Dynamics Simulations Applied in the Design of New Potential GABA-AT Inhibitors. In: Felipe La Porta and Carlton A. Taft. (Org.). Functional Properties of Advanced Engineering Materials and Biomolecules. 1ed.Springer Nature Switzerland AG: Springer Nature, 2021, v. , p. 719-738.

• BORGES, L. L. ; GOMES, C. M. ; SILVA, V. B. ; CONCEICAO, E. C. ; SILVEIRA, D. ; TAFT, C.A. . ? Phytotechnological and Pharmaceutical Potential of Myrciaria cauliflora Fruits. In: Felipe La Porta and Carlton A. Taft. (Org.). Functional Properties of Advanced Engineering Materials and Biomolecules. 1ed.Springer Nature Switzerland AG: Springer Nature, 2021, v. , p. 739-763.

• Barcelos, Mariana Pegrucci ; Federico, Leonardo Bruno ; Taft, Carlton A. ; DE PAULA DA SILVA, CARLOS H. T. . Prediction of the Three-Dimensional Structure of Phosphate-6-mannose PMI Present in the Cell Membrane of Xanthomonas citri subsp. citri of Interest for the Citrus Canker Control. Engineering Materials. 1ed.: Springer International Publishing, 2020, v. , p. 259-276.

• KAWANO, DANIEL F. ; DE PAULA DA SILVA, CARLOS H. T. ; Taft, Carlton A. . Design of Inhibitors of the Human Fibroblast Activation Protein ¿ as a Strategy to Hinder Metastasis and Angiogenesis. Engineering Materials. 1ed.: Springer International Publishing, 2020, v. , p. 277-303.

• Assis, Letícia C. ; Lima, Nerilson M. ; Andrade, Teresinha J. A. S. ; Cordeiro, Patricia H. Y. ; Taft, Carlton A. ; La Porta, Felipe de Almeida . Insights into Novel Antimicrobial Based on Chitosan Nanoparticles: From a Computational and Experimental Perspective. Engineering Materials. 1ed.: Springer International Publishing, 2020, v. , p. 107-143.

• Silva, Júnio César Fonseca ; dos Santos, José Divino ; Junior, Jorge Luiz Costa ; Taft, Carlton A. ; Martins, João Batista Lopes ; LONGO, ELSON . High Coverage of H2, CH4, NH3 and H2O on (110) SnO2 Nanotubes. Engineering Materials. 1ed.: Springer International Publishing, 2020, v. , p. 169-188.

• KAWANO, DANIEL F. ; Silva, C.H.T.P. ; Taft, C. A. . Pharmacophore Perception by Pattern Recognition: Model Construction, Validation and Application to Virtual Screening in a Practical Exercise. In: Leon V. Berhardt. (Org.). Advances in medicine and biology. 145ed.: Nova Science Publishers, Inc, 2020, v. 159, p. 107-.

• TAFT, CARLTON ANTHONY ; Canchaya, Jose Gabriel Solano . Review on Simulation Models for Materials and Biomolecular Study and Design. Recent Advances in Complex Functional Materials. -ed.: Springer International Publishing, 2017, v. 1, p. 373-408.

• Taft, C. A. ; SILVA, C. H. T. P. . Current State-of-the-art for virtual screning and docking methods. New Developments in Medicinal Chemistry, Vol 2. 1ed.: Bentham Science, 2014, v. 2, p. 3-169.

• TAFT, C. A. ; SILVA, C. H. T. P. ; TAFT, C.A. . An Overview of Tropical Parasitic Diseases: Causative Agents, Targets and Drugs. Chemoinformatics: Directions Toward Combating Neglected Diseases. 1ed.: BSP, 2012, v. , p. 174-196.

• TAFT, C. A. ; SILVA, C. H. T. P. . Current-state of the art for quantum mechanics-based methods iin drug design. New development s in medicinal chemistry, Vol. 1. 1ed.USA: Bentham Science Publishers, 2010, v. , p. 1-81.

• TAFT, C. A. ; SILVA, C. H. T. P. . Applications of quantum mechanics to drug design. Current Methods in Medicinal Chemistry and Biological Physics, 2008, vol. 2. Kerala: Research Signpost, 2008, v. 2, p. 1-31.

• Adriana Mieco Namba ; Josiana Garcia de Araújo ; Vinicius Barreto da Silva ; TAFT, C. A. ; SILVA, C. H. T. P. . Molecular dynamics simulations. Current Methods in Medicinal Chemistry and Biological Physics, 2008, vol. 2. Kerala: Research Signpost, 2008, v. 2, p. 32-50.

• Adriana Mieco Namba ; Vinicius Barreto da Silva ; TAFT, C. A. ; SILVA, C. H. T. P. . Homology modeling of drug receptors. Homology modeling of drug receptors. Kerala: Research Signpost, 2008, v. 2, p. 52-63.

• Vinicius Barreto da Silva ; Evandro Pizeta Semighini1 ; TAFT, C. A. ; SILVA, C. H. T. P. . Virtual screening by high throughput docking. Current Methods in Medicinal Chemistry and Biological Physics, 2008, vol. 2. Kerala: Research Signpost, 2008, v. 2, p. 64-79.

• TAFT, C. A. ; SILVA, C. H. T. P. . State-of-the-art of computer-aided drug design: An overview. Current Methods in Medicinal Chemistry and Biological PhysicsVo. Kerala: Research Signpost, 2007, v. 1, p. 1-32.

• SILVA, C. H. T. P. ; A. M. Leopoldino ; TAFT, C. A. . General aspects of lead finding and optimization in drug discovery. Current Methods in Medicinal Chemistry and Biological Physics 2007, Vol. 1. Kerala: Research Signpost, 2007, v. 1, p. 33-48.

• BERARDES, L. S. C. ; SILVA, C. H. T. P. ; TAFT, C. A. ; ivone Carvalho . Combinatorial Chemistry underinning drug discovery and development. Curent Methods in Medicinal Chemistry and Biological Physics 2007, Vol. 1. Kerala: Reserach Signpost, 2007, v. 1, p. 237-275.

• SILVA, C. H. T. P. E. ; TAFT, C. A. . Computational medicinal chemistry: An overview. Modern Biotechnology in Medicinal chemistry and industry 2006. Kerala: Research Signpost, 2006, v. , p. 1-13.

• A. M. Leopoldino ; SILVA, C. H. T. P. ; TAFT, C. A. ; E. H. T. Silva . From selection to overexpression of bomarkers. Modern Biotechnology in Medicinal Chemistry and Industry 2006. Kerala: Research Signpost, 2006, v. , p. 15-25.

• CAMPO, V. L. ; SILVA, C. H. T. P. ; TAFT, C. A. ; I. Carvalho . Trypanosoma cruzi trans-sialidase:Mechanisms and synthetic application for drug design. Modern Biotechnology in Medicinal Chemistry and Industry 2006. Kerala: Research Signpost, 2006, v. , p. 28-49.

• ALMEIDA, P. F. ; ALMEIDA, R. C. C. ; CARVALHO, E. B. ; SOUZA, E. R. ; CARVALHO, A. S. ; TAFT, C. A. . Overview of sulfate-reducing bacteria and strategies to control biosulfide generation. Modern Biotechnology in Medicinal Chemistry and Industry 2006. : , 2006, v. , p. 183-197.

• SILVA, C. H. T. P. ; A. M. Leopoldino ; E. H. T. Silva ; TAFT, C. A. . Genomic instability and cancer. Current Trends in Biotechnology. Kerala: Research Signpost, 2005, v. , p. 1-22.

• SILVA, C. H. T. P. ; A. M. Leopoldino ; E. H. T. Silva ; TAFT, C. A. . Cancer: From angiogeneis to chemotherapy. Current Trends in Biotechnology. Kerala: Research Signpost, 2005, v. , p. 23-39.

• E. B. Melo ; SILVA, C. H. T. P. ; TAFT, C. A. ; I. Carvalho . alpha and beta-glucosidase inhibitors:importane and perspectives for the development of new pharmaceuticals. Current Trends in biotechnology. Kerala: Research Signpost, 2005, v. , p. 42-65.

• P. Almeida ; SILVA, C. H. T. P. ; TAFT, C. A. . New perspectives for microbial enhanced oil recovery and souring bioremediation. In: C. A. Taft. (Org.). Current Trends in Biotechnology. Kerala: Research Signpost, 2005, v. , p. 83-93.

• TAFT, C. A. ; LONGO, E. ; MARTINS, J. B. L. ; LESTER JR, W. A. ; ALMEIDA, A. L. ; F. Sensato ; SAMBRANO, J. R. . Interaction of water, gases and other complexes with metal oxide surfaces. Current Research developmets in quantum chemistry. Trivandrum: Transworld Research Network, 2001, v. 1, p. 105-130.

• TAFT, C. A. . Moléculas e Superfícies. CBPF na vanguarda da pesquisa, CBPF, p. 10 - 12, 01 jan. 2001.

• TAFT, C. A. ; ALAMEIDA, A. L. ; LONGO, E. ; SAMBRANO, J. ; LESTER, W. A. . Theoretical study of MgO(001) surfaces pure, doped with Fe, Ca and Al without and with adsorbed water. In: XTH International Congresss of quantum chemistry, 2000, Menton, França, 2000, Menton, França. Internation Journal of Quantum Chemistry, 2000.

• TAFT, C. A. ; BELTRAN, A. ; LONGO, E. ; MARTINS, J. B. L. L. ; SAMBRANO, J. . A ZnO(10-10) surface and Cu/ZnO system: A periodic Hartree-Fock and density functional study. In: 8th International conference on theoreticl aspects of heterogeneous catalysis, 2000, Colle, Loup, França. 8th International Conference on theoretical aspects of heterogeneous catalysis, 2000.

• ALMEIDA, A. L. ; MARTINS, J. B. L. ; TAFT, C. A. ; LONGO, E. L. . Theoretical Study Of Water Coverage On Mgo Surfaces. In: SANIBEL SYMPOSIUM (1-7 Março 1997), 1997. THEORETICAL STUDY OF WATER COVERAGE ON MgO SURFACES. ST. AUGUSTINE, USA.

• TAFT, C. A. ; SOUZA, N. G. ; CUNHA, S. F. ; POLLAK, H. ; BIASI, R. S. . An Investigation Of The Magnetic Hyperfine Interactions In Agfes2 By Mossbauer Spectroscopy, Epr And Magnetic Susceptibility Measurements. In: INTERNATIONAL CONFERENCE ON THE APPLICATIONS OF THE MOSSBAUER EFFECT, 1977, Romenia. AN INVESTIGATION OF THE MAGNETIC HYPERFINE INTERACTIONS IN AgFeS2 BY MOSSBAUER SPECTROSCOPY,EPR AND MAGNETIC SUSCEPTIBILITY MEASUREMENTS. ROmania, BUCHAREST, 1977. v. 1. p. 179.

• TAFT, C. A. . Mossbauer Studies Of Chemical Structure Effects In Hyperfine Interactions In Afeo2 Type Compounds. In: INTERNATIONAL CONFERENCE ON MOSSBUAER SPECTROSCOPY, 1975. MOSSBAUER STUDIES OF CHEMICAL STRUCTURE EFFECTS IN HYPERFINE INTERACTIONS IN AFeO2 TYPE COMPOUNDS. CRACOW (POLONIA). v. 1. p. 275.

• Tani Brito ; AMBROSIO, P. E. ; PEREIRA, M. A. ; Valéria S. Malta ; Rodrigues, M. S. M. ; Roberta L. Ziolli ; TAFT, C. A. . QSAR STUDIIES FOR CANNABINOIDS METABOLITES USING dft, CHEMOMETRICS AND ARTIFICIAL INTELLIGENCE NEURAL NETWORKS. In: IX BRAZILIAN MRS MEETING, 2010, OURO PRETO. ix BRAZILIAN MRS MEETING, 2010.

• FURTADO, N. C. ; D. A. G. Aranda ; ROCHA, L. L. L. ; Andre Luis Dantas Ramos ; Filho, Nelson Roberto Antoniosi ; TAFT, C. A. . Niobium Oxide catalyst: Hydrolysis and Esterification. In: IX BRAZILIAN MRS MEETING, 2010, OURO PRETO. ix brazilian mrs meeting, 2010.

• Neil M. de la Cruz ; TAFT, C. A. . Dissociation on numerous sites of MgO nano-structured surfaces in the presence of defects, dopants and vacancies. In: IX BRAZILIAN MRS MEETING, 2010, OURO PRETO. ix BRAZILIAN MRS MEETING, 2010.

• Neil M. de la Cruz ; TAFT, C. A. . Water coverage on MgO nano-structured surfaces in the presence of defects, dopants and vacancies. In: IX BRAZILIAN MRS MEETING, 2010. ix BRAZILIAN MRS MEETING, 2010.

• Cunha, W. F. ; MARTINS, J. B. L. ; Gargano, R. ; LONGO, E. ; TAFT, C. A. . Hydrogen and water dissociation on ZnO surface: CCSD. In: IX BRAZILIAN MRS MEETING, 2010. ix BRAZILIAN MRS MEETING, 2010.

• M. R. Vargas ; J. D. Santos ; MARTINS, J. B. L. ; TAFT, C. A. ; LONGO, E. . Theoretical method used for generating carbon nanotubes. In: IX BRAZILIAN MRS MEETING, 2010. ix BRAZILIAN MRS MEETING, 2010.

• Souza, G. B ; M. R. Vargas ; J. D. Santos ; MARTINS, J. B. L. ; TAFT, C. A. ; LONGO, E. . Theoretical study of doping carbon nanotubes with transition metals. In: IX BRAZILIAN MRS MEETING, 2010. ix BRAZILIAN MRS MEETING, 2010.

• TAFT, C. A. . Theoretical study of the smallest carbon nanotubes observed experimentally. In: IX BRAZILIAN MRS MEETING, 2010, OURO PRETO. ix BRAZILIAN MRS MEETING, 2101.

• V. A. A. Espinoza ; Da Silva, Cleomar ; TAFT, C. A. . Theoretical computational studies o doped armchair (10,10) nanotubes with (SO2). In: IX BRAZILIAN MRS MEETING, 2010, OURO PRETO. ix BRAZILIAN MRS MEETING, 2010.

• J. G. Solano ; TAFT, C. A. . A density functional pseudopotential investigation of ZrO2 doped with Ca, Sc, Ti, V, Cr, Mn, Fe, Cr, Co, Ni, Cu, Zn and Pt. In: IX BRAZILIAN MRS MEETING, 2010, OURO PRETO. ix BRAZILIAN MRS MEETING, 2010.

• TAFT, C. A. . A theoretical investigation of the oxidation and reduction of carbon nanotubes, the oxidized states and the |HOMO-LUMO| differences. In: IX BRAZILIAN MRS MEETING, 2010, OURO PRETO. ix BRAZILIAN MRS MEETING, 2010.

• TAFT, C. A. ; P. Almeida ; Santos, E. S. . Molecular dynamics simulation: reduction of gases that causes problems for the natural gas and oil industry. In: IX BRAZILIAN MRS MEETING, 2010, OURO PRETO. ix BRAZILIAN MRS MEETING, 2010.

• Filho, S. M. S. ; J. D. Santos ; Neto, F. N. S. ; ARAUJO,o. a. ; MARTINS, J. B. L. ; TAFT, C. A. ; LONGO, E. . Calculations of polyaniline neutral and charged structures using quantum-mechanical AM1, HF and DFT methods. In: IX BRAZILIAN MRS MEETING, 2010. ix BRAZILIAN MRS MEETING, 2010.

• Souza, G. B ; M. R. Vargas ; J. D. Santos ; MARTINS, J. B. L. ; TAFT, C. A. ; LONGO, E. . A theoretical investigation of the oxidation and reduction of carbon nanotubes, the oxidized states and the |HOMO-LUMO| differences. In: IX BRAZILIAN MRS MEETING, 2010, OURO PRETO. ix BRAZILIAN MRS MEETING.

• G. Paiva ; TAFT, C. A. . Self-propulsion OF Leidenfrost SILICON ball lightning. In: IX BRAZILIAN MRS MEETING, 2010, OURO PRETO. ix BRAZILIAN MRS MEETING, 2010.

• Costa, R. J. ; J. D. Santos ; MARTINS, J. B. L. ; M. R. Vargas ; TAFT, C. A. ; LONGO, E. . Multiwall nanotubes of SiC, CC. In: IX BRAZILIAN MRS MEETING, 2010. ix BRAZILIAN MRS MEETING, 2010.

• Filho, S. M. S. ; J. D. Santos ; MARTINS, J. B. L. ; TAFT, C. A. ; LONGO, E. . Chirality of the [XY]N]m nanotubes. In: IX BRAZILIAN MRS MEETING, 2010, OURO PRETO. ix BRAZILIAN MRS MEETING, 2010.

• Neil M. de la Cruz ; TAFT, C. A. . ADSORPTION OF WATER ON MgO NANO-STRUCTURED SURFACES IN THE PRESENCE OF DEFECTS, DOPANTS AND VACANCIES. In: 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials, 2010. 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials, 2010.

• Y. Zhang ; H. Li ; X. Q. Zhang ; TAFT, C. A. . A Theoretical investigation of magnetic, optical and electron-conduction properties of transition metal nanowires. In: 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials., 2009, RJ. 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials., 2009.

• Y. Zhang ; J. Meng ; X. Q. Zhang ; H. Li ; TAFT, C. A. . Electronic, structural, optical and pressure effects of Sin@SWCNTs. In: 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials., 2009, RJ. 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials., 2009.

• G. Paiva ; Y. Zhang ; PAVÃO, A. C. ; TAFT, C. A. . A comparative study of energy density (ED) due to silicon oxidation and black body radiation in silicon ball-lightning-like luminous balls. In: 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials., 2009. 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials., 2009.

• Neil M. de la Cruz ; TAFT, C. A. . DISSOCIATION OF WATER ON MgO NANO-STRUCTURED SURFACES IN THE PRESENCE OF DEFECTS, DOPANTS AND VACANCIE. In: 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials, 2009, RJ. 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials, 2009.

• J. G. Solano ; A. V. Gil Rebaza ; TAFT, C. A. . An investigation of ZrO2 doped with Ca and Sc. In: 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials, 2009, RJ. 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials, 2009.

• J. D. Santos ; M. R. Vargas ; G. Paiva ; TAFT, C. A. ; LONGO, E. . An investigation of the effects of oxidation and reduction on the energy gaps of C60 and C70 fulerenes. In: 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials, 2009, RJ. 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials, 2009.

• J. D. Santos ; E. Morães ; MARTINS, J. B. L. ; LONGO, E. ; TAFT, C. A. . Theoretical models of zinc oxide nanotubes. In: 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials, 2009. 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials, 2009.

• J. D. Santos ; E. Morães ; LONGO, E. ; MARTINS, J. B. L. ; TAFT, C. A. . Diversity of the nanotubes, which are possible. In: 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials, 2009. 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials, 2009.

• MARTINS, J. B. L. ; LONGO, E. ; J. D. Santos ; TAFT, C. A. . Semiempirical strain energy for nanotubes. In: 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials, 2009. 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials, 2009.

• M. R. Vargas ; MARTINS, J. B. L. ; LONGO, E. ; TAFT, C. A. . Interaction of BUCKYBALLS in (100) planes of FULLERITES [C60]5, [C70]5, [C80]5 and [C96]5: Analysis of the HOMO-LUMO, charges, distances, dipoles, using the MNDO, HF and DFT methods with Huzinaga 6-31G basis set. In: 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials, 2009, RJ. 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials, 2009.

• M. D. Ferreira ; J. D. Santos ; LONGO, E. ; MARTINS, J. B. L. ; TAFT, C. A. . Carbide and nitride nanotubes. In: 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials, 2009. 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials, 2009.

• M. D. Ferreira ; J. D. Santos ; LONGO, E. ; MARTINS, J. B. L. ; TAFT, C. A. . Modification of the rutile plane of [(SnO2)n]m to a Nanotube. In: 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials, 2009. 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials, 2009.

• LONGO, E. ; J. D. Santos ; MARTINS, J. B. L. ; TAFT, C. A. . Zigzag and armchair nanotubes interacting in the forms { [ (XY)n]m .... [ (XY)n]m }k, using molecular mechanics, quantum mechanics semi-empirical as well as Abinitio, HF and DFT methods, with k = 2,...,5; X e Y: B, Al, C, Si, Ge, N, P, O, S. In: 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials, 2009. 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials, 2009.

• LONGO, E. ; J. D. Santos ; MARTINS, J. B. L. ; TAFT, C. A. . Oxi-reduction of nanotube structures of the form [(XY)n]m, with ARMCHAIR and ZIGZAG configurations, +1, 0, -1 charges, using both semiempírical, Ab-initio HF, and DFT methods with 3-21G, 6-31G and Huzinaga basis sets, whereas X, Y: B, Al, C, Si, Ge, N, P, O, S; n, m = 4, ..., 10. In: 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials, 2009. 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials, 2009.

• J. G. Solano ; A. V. Gil Rebaza ; TAFT, C. A. . An investigation of magnetism in ZrO2 with low doping of transition metals. In: 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials, 2009. 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials, 2009.

• G. Paiva ; PAVAO, A. C. ; Y. Zhang ; M. D. Ferreira ; Santos, M. P. V. ; TAFT, C. A. . Energy density of the silicon ball-lightning-like luminous balls. In: 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials, 2009. 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials, 2009.

• A. V. Gil Rebaza ; J. G. Solano ; TAFT, C. A. . A density functional pseudopotential and Monte Carlo investigation of the thermodynamics of the adsorption of Pt on ZrO2. In: 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials, 2009. 11th International Conference on Advanced Materials (ICAM 2009) Rio de Janeiro, Sept. 20 ? 25, 2009. Symposium BB: From Theory to Experiment: Advances in Engineering Materials, 2009.

• DIVINO, J. ; TAFT, C. A. ; TAFT, C. A. . THE ADSORPTION OF ETHYLENE ON Pd/gamma-Al2O3 CLUSTERS: A DFT STUDY G. In: SBPMAT Sessaã G, 2008, São Paulo. SBPMAT, 2008.

• DIVINO, J. ; TAFT, C. A. ; TAFT, C. A. . Theoretical study of zig-zag, armchair and quiral nanotubes of [(Si)n]m. In: SBPMAT, 2008, São Paulo. SBPMAT : G, 2008.

• DIVINO, J. ; TAFT, C. A. . STUDY FOR ADSORPTION OF NO ON Pd4 AND Pd4/GAMMA-Al2O3 CLUSTERS. In: SBPMAT:G, 2008, São Paulo. SBPMAT: G, 2008.

• TAFT, C. A. ; DIVINO, J. . ADSORPTION OF TRANSITION METALS ON MgO DEFECTIVE SURFACES. In: SBPMAT:G, 2008, São Paulo. SBMAT:G, 2008.

• TAFT, C. A. ; DIVINO, J. . Theoretical studies of fullerenes C70, C80 e C96. In: SBPMAT:G, 2008, São Paulo. SBPMAT:G, 2008.

• DIVINO, J. ; TAFT, C. A. . SnO2 nanotubes of the rutile type with plane [110] gas sensores for CH4, C2H6, C4H10, C2H5OH. In: SBPMAT:G, 2008. SBPMAT:G, 2008.

• DIVINO, J. ; TAFT, C. A. . Theoretical studies of sodium and hydrogen atoms interaction with single wall carbon nanotubes. In: SBPMAT:G, 2008, São Paulo. SBOMAT:G, 2008.

• DIVINO, J. ; TAFT, C. A. . THEOREICAL STUDY FOR ADSORPTION OF O2 ON TETRAHEDRAL Pd AND Pd/Co. In: SBPMAT:G, 2008, São Paulo. SBOMAT:G, 2008.

• DIVINO, J. ; TAFT, C. A. . Adsortion of CH4, C2H6, C4H10, C2H5Oh on SnO2 Surface.. In: SBPMAT G, 2008, São Paulo. SBPMAT G, 2008.

• DIVINO, J. ; TAFT, C. A. . FIRSTPRINCIPLES STUDY OF THE INTERACTION OF SMALL Pd AND Pt. In: SBPMAT:G, 2008, São Paulo. SBOMAT : G, 2008.

• DIVINO, J. ; TAFT, C. A. . Theoretical study of the quirality of ZnO nanotubes and their properties. In: SBPMAT:G, 2008, São Paulo. SBPMAT: G, 2008.

• Jose Gabriel Solano ; TAFT, C. A. . AbInitio Calculations of structural and electronic properties of pure and Ca doped Zirconia. In: Vi Encontro SBPMAT 2007 Sessão J, 2007, Natal. VI Encontro SBPMAT 2007 Sessão J, 2007.

• Jose Gabriel Solano ; TAFT, C. A. . First Principles Simulations of cubic ZrO2 containing oxygen vacancies and Sc ions. In: VI Encontro SBPMAT 2007 Sessão J, 2007, Natal. VI ENCONTRO SBPMAT 2007 Sessão J, 2007.

• TAFT, C. A. ; Neil M. de la Cruz . Semiempirical , Density functional and Oniom Model studies of adsorption and dissociation of H2O on defective MgO surfaces. In: VI ENCONTRO SBPMAT 2007 Sessão J, 2007. VI ENCONTRO SBPMAT 2007 Sessão J, 2007.

• Neil M. de la Cruz ; TAFT, C. A. . Semi empirical, Hartree-Fock. and density functional studies of pure, defective and doped MgO surfaces. In: VI, 2007. VI ENCONTRO SBPMAT 2007 Sessão J.

• Jose Gabriel Solano ; TAFT, C. A. . An investigation of magnetism in ZrO2. In: VI ENCONTRO SBPMAT 2007 Sessão J, 2007, Natal. VI ENCONTRO SBPMAT 2007 Sessão J, 2007.

• M. D. Ferreira ; J. D. Santos ; LONGO, E. ; MARTINS, J. B. L. ; J. D. Morães ; TAFT, C. A. . Structures of [(TiO2)n]m , in cylindrical form, stabitily of nanotubes, n=6,8,..., 30; m=1,2,3; using the Hartree-Fock method ( Huzinaga ). In: VI ENCONTRO SBPMAT 2007 Sessão J, 2007, NATAL. VI ENCONTRO SBPMAT 2007 Sessão J, 2007.

• MARTINS, J. B. L. ; LONGO, E. ; J. R. Sambrano ; TAFT, C. A. . Chemisorption of small molecules over ZnO surfaces. In: VI ENCONTRO SBPMAT 2007 Sessão J, 2007. VI ENCONTRO SBPMAT 2007 Sessão J.

• M. R. Vargas ; DIVINO, J. ; MARTINS, J. B. L. ; TAFT, C. A. ; LONGO, E. . An investigation of the zigzag and armchair structures of [(C)n]m. In: VI ENCONTRO SBPMAT 2007 Sessão J, 2007. VI ENCONTRO SBPMAT 2007 Sessão J, 2007.

• A. V. Gil Rebaza ; J. G. Solano ; D. H. Linares ; G. Zgrablich ; TAFT, C. A. . Thermodynamics of Adsorption for Pt on ZrO2: A First principles and Monte Carlo Study. In: VI ENCONTRO SBPMAT 2007 Sessão J, 2007, Natal. VI ENCONTRO SBPMAT 2007 Sessão J, 2007.

• J. D. Santos ; M. R. Vargas ; MARTINS, J. B. L. ; TAFT, C. A. ; LONGO, E. . Theoretical calculations of [(Ge)n]m nanotubes using the ab-initio and semiempírical methods for n = 8, ... , 40; m = 1, ..., 10. In: VI ENCONTRO SBPMAT 2007 Sessão J, 2007. VI ENCONTRO SBPMAT 2007 Sessão J, 2007.

• J. D. Santos ; M. R. Vargas ; MARTINS, J. B. L. ; TAFT, C. A. ; LONGO, E. . Theoretical calculations of [(Ge)n]m nanotubes using the ab-initio and semiempírical methods for n = 8, ... , 40; m = 1, ..., 10. In: VI ENCONTRO SBPMAT 2007 Sessão J, 2007. VI ENCONTRO SBPMAT 2007 Sessão J, 2007.

• M. D. Ferreira ; J. D. Santos ; E. Morães ; MARTINS, J. B. L. ; TAFT, C. A. ; LONGO, E. . Analysis of the HOMO-LUMO difference, charges and stability of the models of [(MgF22)n]m , with the PM3 and Hartree-Fock methods using the Huzinaga basis, n=6, 8, 10, 12, 14, 16, 18, 20 e 30; m=1, 2, 3;. In: VI ENCONTRO SBPMAT 2007 Sessão J, 2007, NATAL. VI ENCONTRO SBPMAT 2007 Sessão J, 2007.

• J. D. Santos ; M. R. Vargas ; MARTINS, J. B. L. ; TAFT, C. A. ; LONGO, E. . Analysis of the stability, distribution of charges, HOMO-LUMO of the nanotubes [(GaAs)n]m, using the PM3 and the Hartree-Fock method with the 3-21G basis set forn = 8, ... , 40; m = 1, ..., 10. In: VI ENCONTRO SBPMAT 2007 Sessão J, 2007. VI ENCONTRO SBPMAT 2007 SESSÃO J, 2007.

• Octavio Rodríguez D. Salmón ; V. A. A. Espinoza ; J. D. Santos ; J. R. Sambrano ; MARTINS, J. B. L. ; LONGO, E. ; TAFT, C. A. . Density functional studies of doped fullerene systems with Be, B, Mg, Al, Zn, Ga, Ge, Sn and Sb. In: VI ENCONTRO SBPMAT 2007 Sessão J, 2007, NATAL. VI ENCONTRO SBPMAT 2007 Sessão J, 2007.

• Octavio Rodríguez D. Salmón ; V. A. A. Espinoza ; J. D. Santos ; J. R. Sambrano ; MARTINS, J. B. L. ; LONGO, E. ; TAFT, C. A. . Semi-empirical and ab-initio studies of doped fullerene systems. In: VI ENCONTRO SBPMAT 2007 Sessão J, 2007, NATAL. VI ENCONTRO SBPMAT 2007 SESSÃO J, 2007.

• Rafael C. Bernardi ; André S. Ito ; Pedro G. Pascutti ; Diego E. B. Gomes ; TAFT, C. A. . Interaction of Local Anesthetic Tetracaine and DPPC Bilayer by Molecular Dynamics Simulation. In: Vi INTERNATIONAL CONFERENCE OF BIOLOGICL PHYSICS, 2007, Monteideo. VI INTERNATIONAL CONFERENCE OF BIOLOGICAL PHYSICS, 2007.

• Tani Brito ; Mariano A. Pereira ; Valéria S. Malta ; Miguel A. San-Miguel ; TAFT, C. A. . The use of density functional theory and statistical methods in metabolites cannabinoids. In: XIV Simpósio Brasileiro de Química Teórica,, 2007, Poços de Caldas. XIV Simpósio Brasileiro de Química Teórica, 2007.

• Tani Brito ; Mariano A. Pereira ; Valéria S. Malta ; Edson S. Bento ; Miguel A. San-Miguel ; TAFT, C. A. . A semi-empirical, density functional, chemometric study of carboxy derivative 9-carboxy cannabinoid metabolites. In: quitel2006, 2006, Ist.. Quitel2006, 2006.

• TAFT, C. A. . Cluster model study of Zno relaxation. In: 13TH CANADIAN SYMPOSIUM ON THEORETICAL CHEMISTRY (2-7 de agosto de 1998), 1998. 13th CANADIAN SYMPOSIUM ON THEORETICAL CHEMISTR, 1998.

• TAFT, C. A. . Ab Initio Study Of H2o Interaction With F,V And P Centers On The Mgo Surfaces. In: 9th INTERNATIONAL CONGRESS OF QUANTUM CHEMISTRY, 1997. 9th INTERNATIONAL CONGRESS OF QUANTUM CHEMISTRY, 1997.

• TAFT, C. A. . Finite Temperature Effects On the indirect exchange interaction in intrinsic semiconductors. In: INTERNATIONAL CONFERENCE ON MAGNETISM, 1979, Munique. INTERNATIONAL CONFERENCE ONMAGNETIC SEMICONDUCTORS, 1979.

• TAFT, C. A. ; André T. Ota ; André S. Ito ; Diego E. B. Gomes ; Pedro G. Pascutti ; Rafael C. Bernardi . Computational interaction of some local anesthetics with NaCl solution as a solvent. In: XXIX Encontro Nacional de Física da Matéria Condensada, 2006, São Lourenço , MG. Anais do XXIX Encontro Nacional de Física de Materia Condensada, 2006.

• TAFT, C. A. ; Elizabeth P. Bulnes ; Jaime Rivera . III Multivariate model on the basis of the diffuse logic of chemical carcinogenesis. In: III Escola de Modelagem Molecular em Sistemas Biológicos, 2006, RJ. III Escola........LNCC 17-22 Abril 2006.

• TAFT, C. A. ; PAVÃO, A. C. ; PAULA, J. C. . INFLUÊNCIA DO O4 NA FORMAÇÃO DE OZÔNIO ESTRATOSFÉRICO. In: XII SBQT, 2003, CAIXAMBU. XII SBQT, 2003. v. 1. p. 234-234.

• TAFT, C. A. ; ALAMEIDA, A. L. ; LONGO, E. ; MARTINS, J. B. L. . Estudo ab initio e semi-empirico da formação de metanol em superficie de ZnO e Cu/ZnO. In: XII SBQT, 2003, CAIXAMBU. XII SBQT. v. 1. p. 223-223.

• TAFT, C. A. ; LONGO, E. ; MARTINS, J. B. L. . Formação de etano em superfície de Cu/ZnO. In: XII SBQT, 2003, CAIXAMBU. xii sbqt, 2003. v. 1. p. 222-222.

• TAFT, C. A. ; LESTER, W. A. ; GUIMARAES, T. C. ; PAVÃO, A. C. . Quantum Monte Carlo study of the CO interaction with a model surface of Cr(110). In: 223 rd Meeting of the American Chemicl Society, 2002, Orlando, Florida. 223 MEETING OF THE AMERICAN CHEMICAL SOCIETY, 2002.

• TAFT, C. A. ; ALAMEIDA, A. L. ; GUIMARAES, T. C. . Interactions of complexes with transition-metal , alloys and metal oxide sufaces: Applications to petroleum science. In: 17th World Petroleum Congress, 2002. 17th Worl Petroleum Congress, 2002.

• TAFT, C. A. ; MARTINS, J. B. L. L. ; LONGO, E. . Ab initio study of methanol formation of ZnO surfaces. In: 41 SANIBEL SYMPOSIUM, 2001, Ponce de León, Flórida. 41 sanibel symposium, 2001.

• TAFT, C. A. ; LONGO, E. ; ALAMEIDA, A. L. . eFFECTS OF VACANCIES AND METAL INTERACTIONS ON WATER ADSORPTION AND DISSOCIATION ON MgO SURFACES. In: 41 sanibel symposium, 2001, Ponce de Leon, Flóida. 41 SANIBEL SYMPOSIUM, 2001.

• TAFT, C. A. ; LONGO, E. ; MARTINS, J. B. L. . Methanol formation on ZnO surfaces. In: Fundamental aspects of suface Science, 2001, San Félix de Guixols. Fundamentals aspects of suface science, 2001.

• TAFT, C. A. ; LONGO, E. ; MARTINS, J. B. L. . Ab initio study of methanol formation of ZnO surfaces. In: 41 SANIBEL SYMPOSIUM, 2001, Ponce de Leon, Florida. 41 Sanibel Symposium, 2001.

• TAFT, C. A. . Hyperconjugation effects of hydroxyl and amine group for chemical shifts of neighbouring cabons. In: SBQT, 2001, Caixambuj. SBQT, 2001.

• TAFT, C. A. ; LONGO, E. ; CALATAUD, M. ; ANDRES, J. ; BELTRAN, A. ; MARTINS, J. B. L. L. . Cluster Model study of methanol formation on ZnO (0001) and (10-10) surfaces. In: 8th international conference on theoretical aspects of heterogeneous catalysis, 2000, Loup, , França. 8th International conferene on theoretical aspets of heterogeneous catalysis, 2000.

• MARTINS, J. B. L. ; LONGO, E. ; TAFT, C. A. . Cluster Model Study Of Zno Relaxation. In: 13th CANADIAN SYMPOSIUM ON THEORETICAL CHEMISTRY (2 -7 Agosto 1998), 1998. CLUSTER MODEL STUDY OF ZnO RELAXATION. VANCOUVER,CANADA.

• MARTINS, J. B. L. ; SOUZA, A. R. ; LONGO, E. ; TAFT, C. A. . Large Cluster Models For Zno And Cu/Zno. In: 34TH SYMPOSIUM FOR LTHEORETICAL CHEMISTRY, 1998. LARGE CLULSTER MODELS FOR ZnO AND Cu/ZnO. GWATT,THERSEE,SUIÇA.

• MARTINS, J. B. L. ; SAMBRANO, J. ; LONGO, E. L. ; TAFT, C. A. . Modelos de Cu/Zno. In: XXIV CONGRESSO INTERNACIONAL DE QUÍMICOS TEÓRICOS DE EXPRESSION LATINA (20-25 de setembro de 1998), 1998. MODELOS DE CU/ZnO. PUEBLA DE LOS ANGELES,MÉXICO, 1998.

• ALMEIDA, A. L. ; MARTINS, J. B. L. ; LONGO, E. ; TAFT, C. A. . Modelos de Dissociação Em Superficies de Mgo Com Vacancias. In: XXIV CONGRESSO INTERNACIONAL DE QUÍMICOS DE EXPRESSION LATINA (20-25 de SETEMBRO DE 1998), 1998, PUEBLA DE LOS ANGELES. MODELOS DE DISSOCIAÇÃO EM SUPERFICIES DE MgO COM VACANCIAS. PUEBLA DE LOS ANGELES,MEXICO.

• ALMEIDA, A. L. ; MARTINS, J. B. L. ; LONGO, E. ; TAFT, C. A. . A Pm3 Theoretical Study Of Coverage Effects For Water Dissociation On The Mgo (001) Surfaces. In: 13TH CANADIAN SYMPOSIUM ON THEORETICAL CHEMISTRY (2-7 de agosto de 1998), 1998. A PM3 THEORETICAL STUDY OF COVERGAE EFFECTS FOR WATER DISSOCIATION ON THE MgO (001) SURFACES. VANCOUVER,CANADÁ, 1998.

• MARTINS, J. B. L. ; LIE, S. K. ; TAFT, C. A. ; ANDRES, J. ; LONGO, E. . Theoretical Study Of Interacting Coadsorbed Molecules On Zno Surfaces. In: SANIBEL SYMPOSIUM (1-7 Março 1997), 1997. Theoretical Study of interacting coadsorbed molecules on ZnO surfaces. St.AUGUSTINE, USA.

• MARTINS, J. B. L. ; TAFT, C. A. ; LONGO, E. . Ab Initio Study Of H2o Interaction With F,V And P Centers On The Mgo Surfaces. In: 9th INTERNATIONAL CONGRESS OF QUANTUM CHEMISTRY (9-14 JUNHO 1997), 1997. AB INITIO STUDY OF H2O INTERACTION WITH F,V AND P CENTERS ON THE MgO SURFACES. ATLANTA, USA.

• MARTINS, J. B. L. ; LONGO, E. ; TAFT, C. A. ; LIE, S. K. . H2 And Co Lateral Interaction Study Using Am1 Method With Large Cluster Model. In: THEORY AND SIMULATION OF BULK,SURFACE AND INTERFACE PHENOMENA (15-18 Junho 1997), 1997. H2 AND CO LATERAL INTERACTION STUDY USING AM1 METHOD WITH LARGE CLUSTER MODEL. RALEIGH,USA.

• MARTINS, J. B. L. ; TAFT, C. A. ; LONGO, E. . Co2 And Nh3 Interaction On Zno Surfaces:An Am1 Study. In: 9th International Congress of Quantum Chemistry (9-14 Junho de 1997), 1997. CO2 and NH3 INTERACTION ON Zn0 SURFACES: An AM1 Study. Atlanta, USA.

• MARTINS, J. B. L. ; LONGO, E. ; TAFT, C. A. . Theoretical Study Of Adsorption On Relaxed Zno Surfaces. In: 38th SANIBEL SYMPOSIUM, 1997. THEORETICAL STUDY OF ADSORPTION ON RELAXED ZnO SURFACES. St.AUGUSTINE,FLÓRIDA, USA, 1997.

• MARTINS, J. B. L. ; LONGO, E. ; TAFT, C. A. ; LIE, S. K. . H2 And Co Lateral Interaction Study Using Am1 Method With Large Cluster Model (15-18 Junho de 1997). In: SYMPOSIUM ON QUANTUM THEORY AND SIMULATION OF BULK,SURFACE AND INTERFACE PHENOMENA, 1997, RALEIGH USA. H2 AND CO LATERAL INTERACTION STUDY USING AM1 METHOD WITH LARGE CLUSTER MODEL. RALEIGH, USA, 1997.

• MARTINS, J. B. L. ; STAMATO, F. L. M. ; LONGO, E. F. ; PEREZ, M. A. ; TAFT, C. A. . Theoretical Study Of Metiamide:An Histamine Antagonist. In: BIOLOGY:FROM MOLECULAR STRUCTURE TO FUNCTIONAL MECHANISMS, 1997, GAINSVILLE. THEORETICAL STUDY OF METIAMIDE:AN HISTAMINE ANTAGONIST. GAINESVILLE,USA, 1997.

• MARTINS, J. B. L. ; STAMATO, F. L. M. G. ; LONGO, E. ; PEREZ, M. A. ; TAFT, C. A. . Estudo Ab Initio da Metiamida, Um Antagonista da Histamina. In: REUNIÃO ANUAL DA SOCIEDADE BRASILEIRA DE QUÍMICA (24-27 maio de 1997), 1997, POCOS DE CALDAS. ESTUDO AB INITIO DA METIAMIDA, UN ANTAGONISTA H2 DA HISTAMINA. Poços de Caldas, BRASIL, 1997.

• MARTINS, J. B. L. L. ; LONGO, E. ; LIE, S. K. ; TAFT, C. A. . Interação Lateral de H2 Em Superficies de Zno:Um Estudo Am1. In: REUNIÃO ANUAL DA SOCIEDADE BRASILEIRA DE QUÍMICA (24 - 27 de maio de 1997), 1997, POCOS DE CALDAS. INTERAÇÃO LATERAL DE H2 EM SUPERFICIES DE ZnO: UM ESTUDO AM1. POÇOS DE CALDAS, BRASIL, 1997.

• MARTINS, J. B. L. ; LONGO, E. ; TAFT, C. A. ; UZEDA, A. S. . Estudo Semi-Empirico da Interação de Co2/Nh3 Em Superficies de Zno. In: REUNIÃO ANUAL DA SOCIEDADE BRASILEIRA DE QUíMICA (24-27 de maio de 1997), 1997, POÇOS DE CALDAS. ESTUDO SEMI-EMPÍRICO DA INTERAÇÃO DE CO2/NH3 EM SUPERFICIES DE ZnO. POÇOS DE CALDAS, BRASIL, 1997.

• MARTINS, J. B. L. ; LONGO, E. ; TAFT, C. A. ; UZEDA, A. S. . Calculos Ab Initio Para A Estrutura Eletronica de Centros, F,V e P Em Superficies de Mgo. In: REUNIÃO ANUAL DA SOCIEDADE BRASILEIRA DE QUÍMICA (24-27 de MAIO DE 1997), 1997, POÇOS DE CALDAS. CÁLCULOS AB INIUTIO PARA A ESTRUTURA ELETRONICA DE CENTROS F,V e P EM SUPERFICIES DE MgO. POÇOS DE CALDAS,BRASIL, 1997.

• GUIMARÃES, T. C. F. ; PAVÃO, A. C. ; TAFT, C. A. . Co e N2 Em Ligas de Metais de Transição. In: SIMPOSIO BRASILEIRO DE QUÍMICA TEÓRICA (NOVEMBRO 1997), 1997, CAXAMBU, MG. CO E N2 EM LIGAS DE METAIS DE TRANSIÇÃO. CAXAMBU,MG, BRASIL, 1997.

• GUIMARÃES, T. C. F. ; PAVÃO, A. C. ; TAFT, C. A. . Mecanismo Generalizadio Para Dissociação de Moléculas Diatomicas Em Superficies de Metais de Transição. In: SIMPOSIO BRASILEIRO DE QUÍMICA TEÓRICA (NOVEMBRO DE 1997), 1997, CAXAMBU, MG. MECANISMO GENERALIZADO PARA DISSOCIAÇÃO DE MOLÉCULAS DIATOMICAS EM SUPERFICIES DE METAIS DE TRANSIÇÃO. CAXAMBU,MG, BRASIL, 1997.

• ALMEIDA, A. L. ; MARTINS, J. B. L. ; LONGO, E. ; TAFT, C. A. . Estudo Teórico da Adsorção e Dissociação de Moléculas de Agua Em Superficies de Mgo Puro e Com Vacancias do Tipo F,V e P. In: IX SIMPOSIO BRASILEIRO DE QUÍMICA TEÓRICA (16-19 NOVEMBRO 1997), 1997, CAXAMBU, MG. ESTUDO TEÓRICO DA ADSORÇÃO E DISSOCIAÇÃO DE MOLÉCULAS DE AGUA EM SUPERFICIES DE MgO PURO E COM VACANCIAS DO TIPO F,V E P. CAXAMBU,MG BRASIL, 1997.

• TAFT, C. A. . eSTUDO AB INIIO DA METIAMIDA, UM ANTAGONISTA h2 DA HISTAMINA. In: Reunião anujal da Sociedade Basileira de Química, 1997, Poço de Caldas. Reunião ANUAL DA sOCIEDADE bRASILEIRA DE qUÍMICA, 1997.

• TAFT, C. A. . Interação lateral de H2 em supeficies de Zno. In: rasbq, 1997, pOÇOS DE cALDAS. rEUNIÃO aNUJAL DA sOCIEDADE bRASILEIRA DE qUÍMICA.

• TAFT, C. A. . Estudo semi-empirico da interação de CO2/NH3 em superficies de ZnO. In: Reuniao Anujal da Sociedade Brasileira de Quimica, 1997. FASBQ, 1997.

• TAFT, C. A. . cÁLCULOS AB INITIO PARA A ESTRUTURA ELETRONICA DE CENTOS f,v E p EM SUPERICIES DE mGo. In: RASBQ, 1997, Poço de Caldas. RASBQ, 1997.

• TAFT, C. A. . eSTUDO SEMI=EMPIRIC DA INTERAÇÃO LATERAL DE h2 E co EM SUPEICIES DE zNo. In: sIMPOSIO bRASILEIRO DE qUIMICA tEORICA, 1997, CAIXAMBU, ,MG. SIMPOSIO RASILEIRO DE qUIMICA TEORICA, 1997.

• TAFT, C. A. . eSTUDO TEORICO DA ADSORCAO E DISSOCICAO DE MOLECULAS DE AGUA EM SUPERFICIES DE MGO PURO E COM VACNCIAS DE TIPO f, v E p. In: sIMPOSIO bRASILEIRO DE qUIMICA tEORICA, 1997, cAXAMBU, Minas Gerais. Simposio brasileiro de Quimica tEORICA, 1997.

• TAFT, C. A. . Mecnismo generalizado para dissociação de moleculas diatomicas em superficies de metais de transição. In: Simosio Brasileiro de Quimica Teoica, 1997, Caixambu, Minas Gerais. Slimosio Brasileiro de Qujimica Teorica, 1997.

• TAFT, C. A. . CO e N2 em ligas de metais de transição. In: Simposio BRASILEIRO DE qUÍMICA tEÓRICA, 1997, caixambu. sIMOSIO bRASILEIRO DE qUJ9IMICA tEORICA, 1997.

• TAFT, C. A. . co E n2 EM LIGAS DE METAIS DE TRANSIÇÃO. In: sIMPOSIO BRASILEIRO DE qUIMICA tEORICA, 1997, cAIXAMBU. sbqt, 1997.

• ALMEIDA, A. L. ; MARTINS, J. B. L. ; TAFT, C. A. ; LONGO, E. . Adsorption And Dissociation Of Water On Mgo Surfaces. In: CONGRESSO DE QUIMICA TEORICA DE EXPRESSION LATINA (QTEL)(SEPTEMBRO DE 1996), 1996, ESPANHA. ADSORPTION AND DISSOCIATION OF WATER ON MgO SURFACES. ESPANHA,EUROPA, 1996.

• ALMEIDA, A. L. ; MARTINS, J. B. L. ; TAFT, C. A. ; LONGO, E. . Theoretical Study Of Doped (Mgo)16. In: FOURTH WORLD CONGRESS OF THEORETICALLY ORIENTED CHEMISTS -WATOC (7-12 jULHO 1996), 1996, JERUSALEM, ISRAEL. THEORETICAL STUDY OF DOPED (MgO)16. jerusalem,ISRAEL, 1996.

• MARTINS, J. B. L. ; TAFT, C. A. ; LONGO, E. ; ANDRES, J. . Theoreltical Study Using Diffuse And Polarization Functions Of The The Co And H2 Adsorption On The Zno Cluster Model. In: FOURTH WORLD CONGRESS OF THEORETICALLY ORIENTED CHEMISTS,WATOC 96 (7 - 12 JULHO DE 1996), 1996, JERUSALEM, ISRAEL. THEORETICAL STUDY USING DIFFUSE AND POLARIZATION FUNCTIONS OF THE CO AND H2 ADSORPTION ON THE ZnO CLUSTER MODEL. JERUSALEM,ISRAEL, 1996.

• TAFT, C. A. . Estudo teórico da superficie de MgO. In: Reunião da Sociedade Brasileiro de Química, 1996, Poço de Caldas. Reunião da Sociedade Brasileiro de Quimica, 1996.

• TAFT, C. A. . h2o INTERACTION WITH LARGE CLUSTER NODELS OOF znO sufaces. In: rEUNIÃO DA sOCIEDADE bRASILEIRA DE qUÍMICA, 1996, pOÇOS DE cALDAS. rEUNI/AO DA sOCIEDADE bRASILEIRO DE qUÍMICA, 1996.

• TAFT, C. A. . Calculos ab initio e efeitos de hiperconjugação em uma serie representaiva de alcoos tetraciclododecnos. In: VIII SimposioBrasileiro de LQuimica Teórica, 1995, CAIXAMBU. Simposio Brasileiro de Quimica Teorica, 1995.

• TAFT, C. A. . Calculos ab initio para a interação de N2 com metais de transição 3d. In: vii sbqt, 1995, CAIXAMBU. VIII SBQT, 1995.

• MARTINS, J. B. L. ; ANDRES, J. ; LONGO, E. ; TAFT, C. A. . Abinitio And Semi Empirical Cluster Model Studies Of Co Interaction With Zno Surfaces. In: INTERNATIONAL CONGRESS ON QUANTUM CHEMICAL ASPECTS OF HETEROGENEOUS CATALYSIS (JUNHO 1994), 1994, BERLIN, ALEMANHA. AB INITIO AND SEMI EMPIRICAL CLUSTER MODEL STUDIES OF CO INTERACTION WITH ZnO SURFACES. BERLIN,ALEMANHA, 1994.

• MARTINS, J. B. L. ; ANDRES, J. ; LONGO, E. ; TAFT, C. A. . H2o And H2 Interaction On Zno Surfaces:A Mndo,Am1 And Pm3 Theoretical Study With Large Cluster Models. In: 8th INTERNATIONAL CONGRESS ON QUANTUM CHEMISTRY (JUNHO 1994), 1994, PRAGA, EUROPA. H2O AND H2 INTERACTION ON ZnO SURFACES:A MNDO,AM1 AND PM3 THEORETICAL STUDY WITH LARGE CLUSTER MODELS. Prague,EUROPA, 1994.

• MARTINS, J. B. L. ; ANDRES, J. ; LONGO, E. ; TAFT, C. A. . The Adsorption And Dissociation Of Water Molecules On The Zno Cluster Model Surfaces:Basis Set And Ecp. In: XXI CONGRES INTERNATIONAL DES CHIMISTES THEORICIENS DEXPRESION LATINE (20-24 SEPTEMBRO 1993), 1993, GRENOBLE, FRANÇA. THE ADSORPTION AND DISSOCIATION OF WATER MOLECULES ON THE ZnO CLUSTER MODEL SURFACE:BASIS SET AND ECP. GRENOBLE-FRANÇA, 1993.

• MARTINS, J. B. L. ; ANDRES, J. ; LONGO, E. ; TAFT, C. A. . Molecular Cluster Models For The (0010) And (1010) Surface Of Zno:Basis Set And Ecp. In: xxi congres INTERNATIONAL DES CHIMISTES THEORICIENS DEXPRESION LATINE (20-24 SEPTEMBRO), 1993, GRENOBLE, FRANÇA. MOLECULAR CLUSTER MODELS FOR THE (10010) and (1010) SURFACE OF ZnO:BASIS SET AND ECP. GRENOBLE-FRANCA, 1993.

• TAFT, C. A. . \Theoretical study of cluster models and molecular hydogen adsorption on the SnO2 surface. In: VII COngresso Brasileiro de Química Teórica, 1993, CAIXAMBU. VII Congresso Brasileiro de Química Teórica, 1993.

• TAFT, C. A. . \Effects of polarization and Hellman-Feynman functions on atomic properties of HCN...hcn. In: vii coNGRESSO bRASILEIRO DE qUÍMICA tEÓrICA, 1993, CAIXAMBU. VII CONGRESSO BRASILEIRO DE QUIMICA TEORICA, 1993.

• TAFT, C. A. . tHEORIETICAL STUDY OF THE o4 MOLECULE. In: vii Congresso Brasileiro de Química Teórica, 1993, Caixambu. VII Congresso Brasileiro de Quimica Teorica, 1993.

• SEIDL, P. R. ; LEAL, K. Z. ; CARNEIRO, W. M. C. ; TOSTES, J. G. R. ; TAFT, C. A. ; HAMMOND, B. L. ; LESTER, W. A. . The Effects Of Lone Pairs On Charge Distribution In The Tetracyclic Norbonyl Derivatives. In: 203rd ANNUAL MEETING OF LTHE AMERICAN CHEMICAL SOCIETY, 1992, LOS ANGELES. THE EFFECTS OF LONE PAIRS ON CHARGE DISTRIBUTION IN THE TRACYCLIC NORBORNYL DERIVATIVES. LOS ANGELES,CALIFORNIA, 1992.

• TAFT, C. A. . Theoretical study(INDO/1) of water adsorptin on zinc oxide surface. In: Congresso Brasileiro de Química Teorica, 1992, CAIXAMBU. Congresso Brasileiro de Quimica Teórica, 1992.

• SEIDL, P. R. ; LEAL, K. Z. ; CARNEIRO, W. M. ; TOSTES, J. G. R. ; TAFT, C. A. ; HAMMOND, B. L. ; LESTER, W. A. . Ab Initio Charge Distribution In Half-Cage Components. In: 196 ANNUAL MEETING OF THE AMERICAN CHEMICAL SOCIETY, 1988, LOS ANGELES, CALIFORNIA. AB INITIO CHARGE DISTRIBUTION IN HALF-CAGE COMPONENTS. LOS ANGELES,CALIFORNIA, 1988.

• TAFT, C. A. . Calculos ab initio de constantes espectroscopicas rotacionais vibracionais do estado fundamental de complexos de hidroenio envolven HCN e HNC. In: Reunião Anual da SBPC, 1986, Parana. SBPC, 1986.

• TAFT, C. A. . Absorção de hidrogenio elo KFeS2. In: Reunião Anual da SBPC, 1985, Belo Horizonte. SBPC, 1985.

• TAFT, C. A. . Estudos de orbitais moleculares ab-initio de complkexos de hidrogenio fracmente ligados envolvendo HCN e HCN. In: REEUNIÃO aNUALDA sbpc, 1985, Parana. SBPC.

• TAFT, C. A. . Crescimento de cristais KFeS2 e RbFEs2. In: Reunião Anual da SBPC, 1984, Campinas. SBPC, 1984.

• TAFT, C. A. . Estudo das densidades radiais em sulfetos tetredrais de ferro pelo metodo do espalhamento mujltilo CXa. In: Reunião Anual da SBPC, 1984, São Paulo. SBPC, 1984.

• TAFT, C. A. . Espectroscopia Mossbauer do KFeS2 hidrogenado. In: Reunião Anual da SBPC, 1984, São Paulo. SBPC, 1984.

• TAFT, C. A. . Estudo eletrônica relativistica KKR PAara o SmS. In: Reunião Anujal da SBPC, 1982, Campinas. SBPC, 1982.

• TAFT, C. A. . Estudo das densidades radiais e deslocmento isomerico em sulfetos clculado pelo metodo de espalhamento múltipli XA. In: Reunião Anual da SBPC, 1982, Campinas. SBPC, 1982.

• TAFT, C. A. . aNISOTROPIA HIPERFINA QUADRUPOLAR E MAGNETICA NO no CsFes2. In: Reunião Anual da SBPC, 1982, Campinas. SBPC.

• ARSENIO, T. P. ; DOMINGUES, P. H. ; TAFT, C. A. . Temperature Dependence Of Hiperfine Interactions In Rubidium Di-Thioferrate. In: INTERNATIONAL CONFERENCE ON THE APPLICATIONS OF THE MOSSBAUER EFFECT, 1981, india. TEMPERATURE DEPENDENCE OF HIPERFINE INTERACTIONS IN RUBIDIUM DI-THIOFERRATE. INDIA, 1981.

• TAFT, C. A. ; BRAGA, M. . Calculation Of Mossbauer Hyperfine Parameters In Iron (Ii)Sulphides Using The Multiple Scatttering Method. In: INTERNATIONAL CONFERENCE ON THE APPLICATIONS OF MOSSBAUER EFFECT, 1981, INDIA. CALCULATION OF MOSSBAUER HYPERFINE PARAMETERS IN IRON (II) SULPHIDES USING THE MULTIPLE SCATTERING METHOD. INDIA, 1981.

• TAFT, C. A. . Anisotropia hiperfina quadrupolar e magneica no rubidio di-dithioferrato. In: Reunião Anujl da SBPC, 1981, Bahia. Reunião Anual da SBPC, 1981.

• TAFT, C. A. . Efeitos de terceira ordem e das bandas finitas de condução na interaçãpo indireta magnética. In: SBPC, 1981, BAHIA. SBPC, 1981.

• TAFT, C. A. . eSTUDO DAS ENERGIAS DE IONIZAÇÃO, TRANSIÇÕES ELETRÔNICAS E FUNCÕES RADIAIS EM COMPLEXOS fEs4 PELO mÉTODO emxcA,. In: rEUNIÃO aanual da SBPC, 1981, Bahia. SBPC, 1981.

• ARSENIO, T. P. ; DOMINGUES, P. H. ; FURTADO, N. C. ; TAFT, C. A. . Mossbauer Spectroscopy Of Hydrogenated Rubidium Ditioferrate. In: V INTERNATIONAL CONFERENCE ON HYPERFINE INTERACTIONS, 1980, BERLIN, ALEMANHA. MOSSBAUER SPECTROSCOPY OF HYDROGENATED RUBIDIUM DITIOFERRATE. BERLIN,ALEMANHA, 1980.

• BRAGA, M. ; TAFT, C. A. . Electronic Structure And Hyperfine Interactions Of First Row Transition Metal Atoms Isolated In Argon Matrix. In: V INTERNATIONAL CONFERENCE ON HYUPERFINE INTERACTIONS, 1980, BERLIN, ALEMANHA. ELECTRONIC STRUCTURE AND HYPERFINE INTERACTIONS OF FIRST ROW TRANSITION METAL ATOMS ISOLATED IN ARGON MATRIX. BERLIN,ALEMANHA, 1980.

• TAFT, C. A. ; XAVIER, R. M. . Effects Of The Mean Free Path On The Indirect Exchange Interaction In The Bloembergen-Rowland Approximation. In: INTERNATIONAL CONFERENCE ON MAGNETISM, 1979. EFFECTS OF THE MEAN FREE PATH ON THE INDIRECT EXCHANTE INTERACTION IN THE BLOEMBERGEN-ROWLAND APPROXIMATION. MUNICH, ALEMANHA.

• TAFT, C. A. ; XAVIER, R. M. ; LARA, S. . Effects Of The Mean Free Path On The Indirect Exchange Interaction In Magnetic Semiconductors. In: INTERNATIONAL CONFERENCE ONMAGNETIC SEMICONDUCTORS, 1979, Montpelier, França. EFFECTS OF THE MEAN FREE PATH ON THE INDIRECT EXCHANGE INTERACTION IN MAGNETIC SEMICONDUCTORS. MONTPELLIER, FRANÇA, 1979.

• TAFT, C. A. ; XAVIER, R. M. ; LARA, S. . Finite Temperature Effects On The Indirect Exchange Interactions In Intrinsic Semiconductors. In: TAFT,C.A.;XAVIER,R.M.;LARA,S., 1979, Munich, Alemanha. FINITE TEMPERATURE EFFECTS ON THE INDIRECT EXCHANGE INTERACTIONS IN INTRINSIC SEMICONDUCTORS. MUNICH,ALEMANHA, 1979.

• TAFT, C. A. . Estudo das interações hiperfinas nos compostos AFeO2 (A=Na, Cu,Ag). In: Reunião Anual da SBPC, 1979, São Paulo. SBPC, 1979.

• TAFT, C. A. . Estudo das interações hiperfinas nos coimpostos AFeS2 (A=K, Rb, Cs). In: Reunião Anual da SBPC, 1979, São Paulo. SBPC, 1979.

• TAFT, C. A. . Contribuição dipolar do oxigênio para o tensor EFG em cristais do ipo NaXO2. In: Reunião Anual da SBPC, 1979, São Paulo. SBPC, 1979.

• TAFT, C. A. . ELfeitos de temperaturas finitas na interação indireta em semicondutores intrínsecos. In: SBPC, 1979, Fortaleza. SBPC, 1979.

• TAFT, C. A. . Efeitos do livre caminho medio na interação indireta em semicondutores magneticos. In: Reunião Anjual da SBC, 1979, Bahia. SBPC, 1979.

• TAFT, C. A. . Efeitos da hidogenação no KFeS2. In: Reuniaão Anual da SBPC, 1978, São Paulo. SBPC, 1978.

• TAFT, C. A. . Contribuição dipolar de S ou Se para o tensor EFG em cristais do tipo NaXa2 x=iN, cR; a=s, sE. In: Reunião Anual da SBPC, 1977, São Paulo. SBPC, 1977.

• TAFT, C. A. . Propriedades magnéticas de LiFeS2. In: Reunião Anual da SBPC, 1977, São Paulo. SBPC, 1979.

• TAFT, C. A. . Mossbauer Spectroscopy Of Nafes2:Magnetic Hyperfine Fields And Covalency In Mfes2 Compounds (M=Na,K,Rb,Cs). In: INTERNATIONAL CONFERENCE ON THE APPLICATIONS OF THE MOSSBAUER EFFECT, 1976, CORFU. MOSSBAUER SPECTROSCOPY OF NaFeS2:MAGNETIC HYPERFINE FIELDS AND COVALENCY IN MFeS2 COMPOUNDS (M=Na,K,Rb,Cs). CORFU, GRECIA, 1976.

• TAFT, C. A. . Contribuiçõees dipolares ao tensor de EFG no NaFeO2. In: Reuniaão Anual ada SBPC, 1976, BRASILIA. SBPC, 1976.

• TAFT, C. A. . eSPECTROSCOPIA mOSSBAUER NO nAfEs2. In: Reunião Anual da SBPC, 1976, BRASILIA. SBPC, 1976.

• TAFT, C. A. . eLECTRIC QUADRUPOLE INTERACTIONS IN pB.90-bA-10)zRo3 BY PERTURBED ANGULAR CORRELATIONS. In: Reunião Anual da SBPC, 1975, Belo Horizonte. SBPC, 1975.

• TAFT, C. A. ; RAJ, D. ; DANON, J. . Covalency Effects In Hyperfine Interactions In Alkali-Ditioferrates. In: INTERNATIONAL CONFERENCE ON THE APPLICATIONS OF THE MOSSBAUER EFFECT, 1974, Bendor, FRANÇA. COVALENCY EFFECTS IN HYPERFINE INTERACTIONS IN ALKALI-DITHIOFERRATES. BENDOR, FRANÇA, 1974.

• TAFT, C. A. ; RAJ, D. ; DANON, J. . Nuclear Quadrupole Interactions In Delafossite. In: ANNUAL MEETING OF LTHE MEXICAN SOCIETY OF GEOPHYSICS, 1974, MEXICO. NUCLEAR QUADRUPOLE INTERACTIONS IN DELAFOSSITE. MEXICO, 1974.

• TAFT, C. A. ; RAJ, D. ; DANON, J. . Charge Distribution And Covalency Effects On Mossbauer Parameters In Kfes2. In: NUCLEAR PHYSICS AND SOLID STATE PHYSICS SYMPOSIUM, 1974. CHARGE DISTRIBUTION AND COVALENCY EFFECTS ON MOSSBAUER PARAMETERS IN KFES2. BANGALORE, INDIA.

• TAFT, C. A. . Calculation of elecric field gradient tensor in CuFeO2. In: Reunião Anjal da SBPC, 1974, Recife. SBPC, 1974.

• TAFT, C. A. . Charge disribution and covalency effects on Mossbauer parameters in KFeS2. In: Reunião Anual da SBPC, 1974, Recife. SBPC, 1974.

• TAFT, C. A. . The effects of covalency in the Mossbauer hyperfine ineraction in RbFes2. In: SBPC, 1974, Recife. SBPC.

• TAFT, C. A. . Point charge model calculations in NaFeS2. In: I Meeting of the Brazillian Engineering and Science of Materials, 1974, Rio de Janeiro. I mEETING OF THE bRAZILIAN eNGINEERING AND sCIENCE OF mATERIALS, 1974.

• Taft, C. A. . Methodologytoobtain and study geometries o sinle and double wall silicon carbide nanotubes. Current Physical Chemistry , 2015.

• Taft, C. A. . An overview of fuel cells and siulation modls: Review on Solid oxide fuel cellls. Current Physical Chemistry , 2015.

• Taft, C. A. . igand and structure-based drug design as strategies or screening of new BACE1 inhibitor candidates. Current Physical Chemistry , 2015.

• Taft, Carlton A. . BIODIESEL BY HYDROESTERIFICATION OF OIL FROM THE MICROALGA Scenedesmus dimorphus. Letters in Organic Chemistry , 2013.

• TAFT, C. A. . Phospholipase A2 Inhibitors Isolated From Medicinal Plants: Alternative Treatment Against Snakebites. Mini-Reviews in Medical Chemistry , 2013.

• TAFT, C.A. . Hydroesterification of Nannochloropsis oculata microalga?s biomass to biodiesel using as catalyst niobium oxide supported on alumina (Nb 2 O 5 /Al 2 O 3 ) and niobium oxide impregnated with phosphoric acid (Nb 2 O 5 /H 3 PO ) 4. Current Organic Chemistry , 2013.

• SILVA, C. H. T. P. ; Taft, Carlton A. . Stoichiometry of amino acids drives protein folding?. Journal of Biomolecular Structure & Dynamics , 2010.

• Pizeta Semighinia ; SILVA, C. H. T. P. ; I. Carvalho ; , Peterson de Andradea ; Pedro Alves Bezerra Morais ; Taft, Carlton A. . USING COMPUTER-AIDED DRUG DESIGN AND MEDICINAL CHEMISTRY STRATEGIES IN THE FIGHT AGAINST DIABETES. Journal of Biomolecular Structure & Dynamics , 2010.

• M. D. Ferreira ; DIVINO, J. ; TAFT, C. A. ; LONGO, E. ; MARTINS, J. B. L. . Single walled MgF2 nanotubes. Computational Materials Science , 2009.

• D. E. B. Gomes ; R. Gobato ; TAFT, C. A. ; A. T. Ota ; PASCUTTI, P. G. . MOLECULAR DYNAMICS STUDY OF BIOMEMBRANE/LOCAL ANESTHETICS INTERACTIONS. Molecular Physics , 2009.

• Lorane Izabel da S. Hage-Melim ; SILVA, C. H. T. P. ; Evandro P. Semighini ; TAFT, C. A. ; Suely V. Sampaio . Computer-aided drug design of novel PLA2 inhibitor candidates for treatment of snake bite. Journal of Biomolecular Structure and Dynamics , 2009.

• D. A. G. Aranda ; Jussara de Arau jo Goncalves ; Jose´ Sotolongo Peres ; Andre Luis Dantas Ramos ; Augusto Ribeiro de Melo, ; O. A. C. Antunes ; FURTADO, N. C. ; TAFT, C. A. . The use of acids, niobium oxide, and zeolite catalysts for esterification reactions. Journal of Physical Organic Chemistry , 2009.

• Y. Zhang ; J. Meng ; TAFT, C. A. . LiV2O4: Electronic, Magnetic Structure and Heavy-fermion Behavior from First-principles. Molecular Physics , 2009.

• Taft, Carlton A. . Palestra:Abertura de Simposio An Overview of State-of-the Art Simulation/Computational Models used in Physics, Chemistry, Biology and Materials Science: Selected Frontier Research. 2015. (Apresentação de Trabalho/Conferência ou palestra).

• Tani Brito ; Valéria S. Malta ; Roberta L. Ziolli ; PEREIRA, M. A. ; Rodrigues, M. S. M. ; TAFT, C. A. . QSAR studies for cannabinoids metabolites using DFT, chemometrics and artificial intelligence neural networks. 2010. (Apresentação de Trabalho/Comunicação).

• D. A. G. Aranda ; FURTADO, N. C. ; ROCHA, L. L. L. ; Andre Luis Dantas Ramos ; Filho, Nelson Roberto Antoniosi ; TAFT, C. A. . Niobium Oxide catalyst: Hydrolysis and Esterification. 2010. (Apresentação de Trabalho/Comunicação).

• Neil M. de la Cruz ; TAFT, C. A. . Dissociationon numerous sites of MgO nano-structured surfaces in the presence of defects, dopants and vacancies. 2010. (Apresentação de Trabalho/Comunicação).

• Neil M. de la Cruz ; TAFT, C. A. . Water coverage on MgO nano-structured surfaces in the presence of defects, dopants and vacancies. 2010. (Apresentação de Trabalho/Comunicação).

• Cunha, W. F. ; MARTINS, J. B. L. ; Gargano, R. ; TAFT, C. A. ; LONGO, E. . Hydrogen and water dissociation on ZnO surface. 2010. (Apresentação de Trabalho/Comunicação).

• MARTINS, J. B. L. ; J. D. Santos ; M. R. Vargas ; LONGO, E. ; TAFT, C. A. . Theoretical method used for generating carbon nanotubes. 2010. (Apresentação de Trabalho/Comunicação).

• MARTINS, J. B. L. ; J. D. Santos ; TAFT, C. A. ; Souza, G. B ; LONGO, E. . Theoretical study of doping carbon nanotubes with transition metals. 2010. (Apresentação de Trabalho/Comunicação).

• J. D. Santos ; M. R. Vargas ; MARTINS, J. B. L. ; TAFT, C. A. ; LONGO, E. . Theoretical study of the smallest carbon nanotubes observed experimentally. 2010. (Apresentação de Trabalho/Comunicação).

• V. A. A. Espinoza ; Da Silva, Cleomar ; TAFT, C. A. . Theoretical computational studies o doped armchair (10,10) nanotubes with (SO2). 2010. (Apresentação de Trabalho/Comunicação).

• J. G. Solano ; TAFT, C. A. . A density functional pseudopotential investigation of ZrO2 doped with Ca, Sc, Ti, V, Cr, Mn, Fe, Cr, Co, Ni, Cu, Zn and Pt. 2010. (Apresentação de Trabalho/Comunicação).

• J. D. Santos ; Neto, F. N. S. ; ARAUJO,o. a. ; MARTINS, J. B. L. ; Filho, S. M. S. ; LONGO, E. ; TAFT, C. A. . Calculations of polyaniline neutral and charged structures using quantum-mechanical AM1, HF and DFT methods. 2010. (Apresentação de Trabalho/Comunicação).

• J. D. Santos ; MARTINS, J. B. L. ; M. R. Vargas ; TAFT, C. A. ; LONGO, E. . A theoretical investigation of the oxidation and reduction of carbon nanotubes, the oxidized states and the |HOMO-LUMO| differences. 2010. (Apresentação de Trabalho/Comunicação).

• TAFT, C. A. ; P. Almeida ; Santos, E. S. . Molecular dynamics simulation: reduction of gases that causes problems for the natural gas and oil industry. 2010. (Apresentação de Trabalho/Comunicação).

• G. Paiva ; TAFT, C. A. . Self-propulsion OF Leidenfrost SILICON ball lightning. 2010. (Apresentação de Trabalho/Comunicação).

• MARTINS, J. B. L. ; M. R. Vargas ; J. D. Santos ; Costa, R. J. ; TAFT, C. A. ; LONGO, E. . Multiwall nanotubes of SiC, CC. 2010. (Apresentação de Trabalho/Comunicação).

• MARTINS, J. B. L. ; J. D. Santos ; Filho, S. M. S. ; ELSON, L. ; TAFT, C. A. ; LONGO, E. . Chirality of the [(XY)n]m nanotubes. 2010. (Apresentação de Trabalho/Comunicação).

• TAFT, C. A. . MRS MEETING: iNVITED TALK: Applications of empirical, semi-mpirical, ab initio and band theoretical models to interdisciiplinary problems in physicl chemistry and material science. 2006. (Apresentação de Trabalho/Conferência ou palestra).

• TAFT, C. A. . QUITEL2005, Overview of our groups work on emp., semi-emp., ab-initio and band-theo. eodels to selected interdicscilinary problems in chemistry, materials science and biology. 2005. (Apresentação de Trabalho/Conferência ou palestra).

Outras produções

Projetos de pesquisa

• 2009 - Atual

  Instituto Nacional de Ciências dos Materiais em Nanotecnologia - INCTMN, Descrição: O Instituto Nacional de Ciências dos Materiais em Nanotecnologia - INCTMN está sendo constituído com a múltipla missão de encorajar a pesquisa básica e a pesquisa aplicada de modo a que novos conhecimentos possam ser constantemente gerados e promovendo uma transferência sistemática desse conhecimento para aplicações tecnológicas e com propósitos educacionais. Para alcançar esses objetivos, o Instituto elege a indústria e as escolas de todos os níveis como parceiros qualificados para a tarefa. Além disso, o Instituto se compromete a abrir os canais de conexão entre esses novos conhecimentos e a sociedade. Também deve ser ofertada excelente educação científica, renovando as ligações entre o corpo docente e os alunos, de modo que eles possam compartilhar com seus professores a satisfação da descoberta científica.. , Situação: Em andamento; Natureza: Pesquisa. , Integrantes: Carlton Anthony Taft - Coordenador / Elson Longo - Integrante., Financiador(es): Ministério da Ciência, Tecnologia e Inovações - Auxílio financeiro.

• 2000 - Atual

  Colaborador: Participação ativa do Centro Multidisciplinar para o desenvolvimento de materiais cerâmicos (CMDMC, Descrição: Estudo teórico-computacional sobre cerâmcas. , Situação: Em andamento; Natureza: Pesquisa. , Integrantes: Carlton Anthony Taft - Coordenador.

• 1988 - 1993

  Coordenação: Convênio de Cooperação Internacional CNPq (CPBF)Brasil ? Univ. California, Lawrence B. L (NSF)(USA), Descrição: Coordenação de Projeto de Colaboração Internacioanl Teórico Computacional em Físico Química. , Situação: Concluído; Natureza: Pesquisa. , Integrantes: Carlton Anthony Taft - Coordenador.

• 1977 - 2001

  PRONEX 97 NÚCLEO DE MATERIAIS CERÂMICAS PARA APLICAÇÕES EM ELETRÔNICA, Situação: Concluído; Natureza: Pesquisa. , Integrantes: Carlton Anthony Taft - Coordenador.

• 1976 - 1980

  PRONEX 96 MODELAGEM E SIMULAÇÃO MOLECULAR DE PROPRIEDADES FÍSICO-QUIMICAS, Descrição: Estudo Teórico-Computacional sobre cer. , Situação: Concluído; Natureza: Pesquisa. , Integrantes: Carlton Anthony Taft - Coordenador.

• 1976 - 1977

  FINEP: Estudo teórico-computacional de materiais, Situação: Concluído; Natureza: Pesquisa. , Integrantes: Carlton Anthony Taft - Coordenador.

Prêmios