All Stories

  1. Mechanistic Insights into the Efficiency of Formaldehyde-Based Compounds and Glyoxal as H2S Scavengers

    Article • Industrial & Engineering Chemistry Research, July 2024, American Chemical Society (ACS)

    Professor José Walkimar Carneiro

  2. Mechanistic insights into C(sp2)-H activation in 1-Phenyl-4-vinyl-1H-1,2,3-triazole derivatives: a theoretical study with palladium acetate catalyst

    Article • Journal of Molecular Modeling, May 2024, Springer Science + Business Media

    Professor José Walkimar Carneiro

  3. Exploring borderline SN1–SN2 mechanisms: the role of explicit solvation protocols in the DFT investigation of isopropyl chloride

    Article • RSC Advances, January 2024, Royal Society of Chemistry

    Professor José Walkimar Carneiro

  4. Structural and thermodynamic insights into the coordination preference of norbornadiene with the initiator complex [RuCl2(PPh3)2(piperidine)] in polymerization via olefin metathesis

    Article • Physical Chemistry Chemical Physics, January 2024, Royal Society of Chemistry

    Professor José Walkimar Carneiro

  5. Computation-Guided Support to Experiments by the Exploration of Reaction Mechanisms: Organic Synthesis, Natural Products and Environmental Issues

    Article • Journal of the Brazilian Chemical Society, January 2023, Sociedade Brasileira de Quimica (SBQ)

    Professor José Walkimar Carneiro

  6. Going beyond structural effects: explicit solvation influence on the rotational isomerism of C-glycosylated flavonoids

    Article • Organic Chemistry Frontiers, January 2023, Royal Society of Chemistry

    Professor José Walkimar Carneiro

  7. Influence of the metal − support and metal − metal interactions on Pd nucleation and NO adsorption in a Pd4/γ-Al2O3 (110D) model

    Article • Journal of Molecular Modeling, November 2022, Springer Science + Business Media

    Professor José Walkimar Carneiro

  8. Synthesis, characterization, and thermal and computational investigations of the l-histidine bis(fluoride) crystal

    Article • Journal of Molecular Modeling, July 2022, Springer Science + Business Media

    Professor José Walkimar Carneiro

  9. 2,5-Diketopiperazines via Intramolecular N-Alkylation of Ugi Adducts: A Contribution to the Synthesis, Density Functional Theory Study, X-ray Characterization, and Potential Herbicide Application

    Article • Journal of Agricultural and Food Chemistry, February 2022, American Chemical Society (ACS)

    Professor José Walkimar Carneiro

  10. A DFT study on the mechanism for polymerization of δ-valerolactone initiated by N-heterocyclic carbene (NHC) catalysts

    Article • Molecular Catalysis, October 2021, Elsevier

    Professor José Walkimar Carneiro

  11. CO2 and H2 adsorption on 3D nitrogen-doped porous graphene: Experimental and theoretical studies

    Article • Journal of CO2 Utilization, June 2021, Elsevier

    Professor José Walkimar Carneiro

  12. Formation of Dimethyl Carbonate from CO2 and Methanol Catalyzed by Me2SnO: A Density Functional Theory Approach

    Article • The Journal of Physical Chemistry A, March 2021, American Chemical Society (ACS)

    Professor José Walkimar Carneiro

  13. Bioactivity and molecular properties of Phenoxyacetic Acids Derived from Eugenol and Guaiacol compared to the herbicide 2,4-D

    Article • Anais da Academia Brasileira de Ciências, January 2021, FapUNIFESP (SciELO)

    Professor José Walkimar Carneiro

  14. Structural characterisation of natural products by means of quantum chemical calculations of NMR parameters: new insights

    Article • Organic Chemistry Frontiers, January 2021, Royal Society of Chemistry

    Professor José Walkimar Carneiro

  15. MP2 versus density functional theory calculations in CO2‐sequestration reactions with anions: Basis set extrapolation and solvent effects

    Article • International Journal of Quantum Chemistry, December 2020, Wiley

    Professor José Walkimar Carneiro

  16. Hetero-Diels–Alder Reactions of Quinone Methides: The Origin of the α-Regioselectivity of 3-Methylene-1,2,4-naphthotriones

    Article • The Journal of Organic Chemistry, May 2020, American Chemical Society (ACS)

    Professor José Walkimar Carneiro

  17. Absolute Configuration of (−)-Cubebin, a Classical Lignan with Pharmacological Potential, Defined by Means of Chiroptical Spectroscopy

    Article • Journal of the Brazilian Chemical Society, January 2020, Sociedade Brasileira de Quimica (SBQ)

    Professor José Walkimar Carneiro

  18. Unraveling the helianane family: a complementary quantum mechanical study

    Article • New Journal of Chemistry, January 2020, Royal Society of Chemistry

    Professor José Walkimar Carneiro

  19. Study on the regioselectivity of the N-ethylation reaction of N-benzyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

    Article • Beilstein Journal of Organic Chemistry, February 2019, Beilstein Institut

    Professor José Walkimar Carneiro

  20. Acid-Catalyzed Z-E Isomerization of γ-Alkylidenebutenolides: An Experimental and DFT Study

    Article • Journal of the Brazilian Chemical Society, January 2019, Sociedade Brasileira de Quimica (SBQ)

    Professor José Walkimar Carneiro

  21. Alternative Non-Ionic Pathway for Uncatalyzed Prins Cyclization: DFT Approach

    Article • Journal of the Brazilian Chemical Society, January 2019, Sociedade Brasileira de Quimica (SBQ)

    Professor José Walkimar Carneiro

  22. α‐ and β‐Lapachone Isomerization in Acidic Media: Insights from Experimental and Implicit/Explicit Solvation Approaches

    Article • ChemPlusChem, December 2018, Wiley

    Professor José Walkimar Carneiro

  23. Synthesis, structure-activity relationship and evaluation of new non-polymeric chemical additives based on naphthoquinone derivatives as wax precipitation inhibitors and pour point depressants to petroleum

    Article • Fuel, May 2018, Elsevier

    Professor José Walkimar Carneiro

  24. Computational and Experimental Investigations of the Role of Water and Alcohols in the Desorption of Heterocyclic Aromatic Compounds from Kaolinite in Toluene

    Article • The Journal of Physical Chemistry C, April 2018, American Chemical Society (ACS)

    Professor José Walkimar Carneiro

  25. Experimental and DFT evaluation of the 1H and 13C NMR chemical shifts for calix[4]arenes

    Article • Journal of Molecular Structure, April 2018, Elsevier

    Professor José Walkimar Carneiro

  26. A DFT study of the interaction between [Cd(H2O)3]2+ and monodentate O-, N-, and S-donor ligands: bond interaction analysis

    Article • Journal of Molecular Modeling, January 2018, Springer Science + Business Media

    Professor José Walkimar Carneiro

  27. Semisynthetic Phenol Derivatives Obtained from Natural Phenols: Antimicrobial Activity and Molecular Properties

    Article • Journal of Agricultural and Food Chemistry, December 2017, American Chemical Society (ACS)

    Professor José Walkimar Carneiro

  28. Adsorption of the herbicides diquat and difenzoquat on polyurethane foam: Kinetic, equilibrium and computational studies

    Article • Ecotoxicology and Environmental Safety, November 2017, Elsevier

    Professor José Walkimar Carneiro

  29. Mechanism of the Catalytic Carboxylation of Alkylboronates with CO2 Using Ni−NHC Complexes: A DFT Study

    Article • Chemistry - A European Journal, September 2017, Wiley

    Professor José Walkimar Carneiro

  30. Regio- and Stereoselectivity in 1,3-Dipolar Cycloadditions: Activation Strain Analyses for Reactions of Hydrazoic Acid with Substituted Alkenes

    Article • European Journal of Organic Chemistry, August 2017, Wiley

    Professor José Walkimar Carneiro, Professor Matthias Bickelhaupt

  31. Mg–Al Hydrotalcite as Heterogeneous Catalyst for Transesterification of Jatropha Curcas Oil: Theoretical and Experimental Analysis

    Article • Letters in Organic Chemistry, July 2017, Bentham Science Publishers

    Professor José Walkimar Carneiro

  32. Single step mechanism for nucleophilic substitution of 2,3-dichloro naphthoquinone using nitrogen, oxygen and sulfur nucleophiles: A DFT approach

    Article • Tetrahedron, July 2017, Elsevier

    Professor José Walkimar Carneiro

  33. Effect of the Metal–Support Interaction on the Adsorption of NO on Pd4/γ-Al2O3: A Density Functional Theory and Natural Bond Orbital Study

    Article • The Journal of Physical Chemistry C, June 2017, American Chemical Society (ACS)

    Professor José Walkimar Carneiro

  34. Natural polyprenylated benzophenone: keto-enol tautomerism from density functional calculations and the AIM theory

    Article • Journal of Molecular Modeling, March 2017, Springer Science + Business Media

    Professor José Walkimar Carneiro

  35. A density functional theory investigation of the interaction of the tetraaqua calcium cation with bidentate carbonyl ligands

    Article • Journal of Molecular Modeling, February 2017, Springer Science + Business Media

    Professor José Walkimar Carneiro

  36. Reactivity and regioselectivity in reactions of methyl and ethyl azides with cyclooctynes: activation strain model and energy decomposition analysis

    Article • Journal of Molecular Modeling, December 2016, Springer Science + Business Media

    Professor José Walkimar Carneiro

  37. DFT study of Li+ and Na+ positions in mordenites and hydration stability

    Article • Computational and Theoretical Chemistry, September 2016, Elsevier

    Professor José Walkimar Carneiro

  38. Supramolecular assembly of ( Z )-ethyl 2-cyano-3-((4-fluorophenyl)amino) acrylate, crystal structure, Hirshfeld surface analysis and DFT studies

    Article • Journal of Molecular Structure, September 2016, Elsevier

    Professor José Walkimar Carneiro

  39. Vibrational spectroscopy of lapachol, α- and β-lapachone: Theoretical and experimental elucidation of the Raman and infrared spectra

    Article • Vibrational Spectroscopy, September 2016, Elsevier

    Professor José Walkimar Carneiro

  40. Evaluation of some density functional methods for the estimation of hydrogen and carbon chemical shifts of phosphoramidates

    Article • Computational and Theoretical Chemistry, August 2016, Elsevier

    Professor José Walkimar Carneiro

  41. Insight into and Computational Studies of the Selective Synthesis of 6H-Dibenzo[b,h]xanthenes

    Article • The Journal of Organic Chemistry, July 2016, American Chemical Society (ACS)

    Professor José Walkimar Carneiro

  42. Special Issue in Electronics Structure and Molecular Dynamics

    Article • Revista Virtual de Química, January 2016, Sociedade Brasileira de Quimica (SBQ)

    Professor José Walkimar Carneiro

  43. DFT study of ethanol dehydration catalysed by hematite

    Article • RSC Advances, January 2016, Royal Society of Chemistry

    Professor José Walkimar Carneiro

  44. DFT studies of the interactions between the [Ca(H 2 O) 5 ] 2+ cation and monofunctional oxo, aza, sulfur and phosphorous ligands

    Article • Computational and Theoretical Chemistry, January 2016, Elsevier

    Professor José Walkimar Carneiro

  45. The Effect of Gamma-Al2O3Support on the NO Adsorption on Pd4Cluster

    Article • Journal of the Brazilian Chemical Society, January 2016, Sociedade Brasileira de Quimica (SBQ)

    Professor José Walkimar Carneiro

  46. Computational study of the interaction between the [Pb(H 2 O) 3 ] 2+ cation and ligands containing oxygen, nitrogen and sulfur donor atoms

    Article • Polyhedron, December 2015, Elsevier

    Professor José Walkimar Carneiro

  47. Modeling, kinetic, and equilibrium characterization of paraquat adsorption onto polyurethane foam using the ion-pairing technique

    Article • Journal of Environmental Management, June 2015, Elsevier

    Professor José Walkimar Carneiro

  48. Adsorption of Bitumen Model Compounds on Kaolinite in Liquid and Supercritical Carbon Dioxide Solvents: A Study by Periodic Density Functional Theory and Molecular Theory of Solvation

    Article • Energy & Fuels, May 2015, American Chemical Society (ACS)

    Professor José Walkimar Carneiro

  49. Structural characterization of unusually stable polycyclic ozonides

    Article • Journal of Molecular Structure, February 2015, Elsevier

    Professor José Walkimar Carneiro

  50. Xanthenones: calixarenes-catalyzed syntheses, anticancer activity and QSAR studies

    Article • Organic & Biomolecular Chemistry, January 2015, Royal Society of Chemistry

    Professor José Walkimar Carneiro

  51. Adsorption of CO2 on amine-functionalised MCM-41: experimental and theoretical studies

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Professor Celia Machado Ronconi, Professor José Walkimar Carneiro

  52. Voltammetric and Theoretical Study of the Redox Properties of Rubrolide Analogues

    Article • Electrochimica Acta, February 2014, Elsevier

    giuseppe forlani, Professor Luiz Claudio Almeida Barbosa, Professor José Walkimar Carneiro

  53. Computational Study of the Effect of Dispersion Interactions on the Thermochemistry of Aggregation of Fused Polycyclic Aromatic Hydrocarbons as Model Asphaltene Compounds in Solution

    Article • The Journal of Physical Chemistry A, January 2014, American Chemical Society (ACS)

    Professor José Walkimar Carneiro

  54. Simulation of CO2 Capture by amine solutions

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Professor José Walkimar Carneiro, Professor Celia Machado Ronconi

  55. A New, Simple and Efficient Method of Steglich Esterification of Juglone with Long-Chain Fatty Acids: Synthesis of a New Class of Non-Polymeric Wax Deposition Inhibitors for Crude Oil

    Article • Journal of the Brazilian Chemical Society, January 2014, Sociedade Brasileira de Quimica (SBQ)

    Professor José Walkimar Carneiro

  56. A New Method to Prepare 3-Alkyl-2-hydroxy-1,4- naphthoquinones. Synthesis of Lapachol and Phthiocol.

    Article • September 2013, Editora Edgard Blucher, Ltda.

    Professor José Walkimar Carneiro

  57. Coordination Ability of Polyether and Polyamine Ligands: A Density Functional Theory Study of First- and Second-Row Transition Metals

    Article • Journal of Computational and Theoretical Nanoscience, September 2013, American Scientific Publishers

    Professor José Walkimar Carneiro

  58. Density functional theory investigation of the binding interactions between phosphoryl, carbonyl, imino, and thiocarbonyl ligands and the pentaaqua nickel(II) complex: Coordination affinity and associated parameters

    Article • International Journal of Quantum Chemistry, August 2013, Wiley

    Professor José Walkimar Carneiro

  59. Spectroscopic and dynamic NMR study, X-ray crystallography and DFT calculations of two phosphoramidates: (C4H3O2)P(O)(Cl)C6H14N and (C4H3O2)P(O)(C6H11NH)2

    Article • Journal of Molecular Structure, August 2013, Elsevier

    Professor José Walkimar Carneiro

  60. Mononuclear and dinuclear iron(III) compounds with β-diketonate ligands: Synthesis, magnetic behavior and DFT calculations

    Article • Solid State Sciences, April 2013, Elsevier

    Professor José Walkimar Carneiro

  61. Interaction of neutral ligands with alcaline earth dications

    Article • Journal of Molecular Modeling, March 2013, Springer Science + Business Media

    Professor José Walkimar Carneiro

  62. Tautomerism in quinoxalines derived from the 1,4-naphthoquinone nucleus: acid mediated synthesis, X-ray molecular structure of 5-chlorobenzo[f]quinoxalin-6-ol and density functional theory calculations

    Article • Journal of the Brazilian Chemical Society, February 2013, FapUNIFESP (SciELO)

    Professor José Walkimar Carneiro

  63. Exploring the DNA binding/cleavage, cellular accumulation and topoisomerase inhibition of 2-hydroxy-3-(aminomethyl)-1,4-naphthoquinone Mannich bases and their platinum(II) complexes

    Article • Journal of Inorganic Biochemistry, February 2013, Elsevier

    Professor José Walkimar Carneiro

  64. Dynamic behaviour of carbocations on zeolites: mobility and rearrangement of the C4H7+ system

    Article • Chemical Communications, January 2013, Royal Society of Chemistry

    Professor Claudio J. A. Mota, Professor José Walkimar Carneiro

  65. Tautomerism in Quinoxalines Derived from the 1,4-Naphthoquinone Nucleus: Acid Mediated Synthesis, X-ray Molecular Structure of 5-Chlorobenzo[ f ]quinoxalin-6-ol and Density Functional Theory Calculations

    Article • Journal of the Brazilian Chemical Society, January 2013, GN1 Genesis Network

    Professor José Walkimar Carneiro

  66. The effect of the molecular structures of dicyanomethylene compounds on their supramolecular assembly, photophysical and electrochemical properties

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Professor Celia Machado Ronconi, Professor José Walkimar Carneiro

  67. Density Functional Theory studies on interactions of phosphoryl ligands with a pentaaqua Ca2+ complex: Bond interaction analysis

    Article • Computational and Theoretical Chemistry, November 2012, Elsevier

    Professor José Walkimar Carneiro

  68. Synthesis of Rubrolide Analogues as New Inhibitors of the Photosynthetic Electron Transport Chain

    Article • Journal of Agricultural and Food Chemistry, October 2012, American Chemical Society (ACS)

    giuseppe forlani, Professor Luiz Claudio Almeida Barbosa, Professor José Walkimar Carneiro

  69. Density Functional Theory as a tool to identify the dominant magnetic interactions in the [Cu(hfac)2(N3TEMPO)]n chain

    Article • Inorganic Chemistry Communications, October 2012, Elsevier

    Professor José Walkimar Carneiro

  70. Docking between natural peroxides and heme group by parametric method 6

    Article • International Journal of Quantum Chemistry, June 2012, Wiley

    Professor José Walkimar Carneiro

  71. Interaction between alkaline earth cations and oxo ligands: a DFT study of the affinity of Mg2+ for carbonyl ligands

    Article • Journal of Molecular Modeling, May 2012, Springer Science + Business Media

    Professor José Walkimar Carneiro

  72. Metal binding selectivity of oxa-aza macrocyclic ligand: a DFT study of first- and second-row transition metal for four coordination systems

    Article • Structural Chemistry, February 2012, Springer Science + Business Media

    Professor José Walkimar Carneiro

  73. Density Functional Theory Investigation of the Contributions of π–π Stacking and Hydrogen-Bonding Interactions to the Aggregation of Model Asphaltene Compounds

    Article • Energy & Fuels, January 2012, American Chemical Society (ACS)

    Professor José Walkimar Carneiro

  74. First- and second-row transition metal oxa-aza macrocyclic complexes: a DFT study of an octahedral conformation

    Article • Journal of Molecular Modeling, January 2012, Springer Science + Business Media

    Professor José Walkimar Carneiro

  75. 3D-RISM-KH molecular theory of solvation and density functional theory investigation of the role of water in the aggregation of model asphaltenes

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Professor José Walkimar Carneiro, Professor Hirofumi Sato

  76. Ab Initio, DFT and semi-empirical studies on interactions of phosphoryl, carbonyl, imino and thiocarbonyl ligands with the li+ cation: affinity and associated parameters

    Article • Journal of the Brazilian Chemical Society, January 2012, FapUNIFESP (SciELO)

    Professor José Walkimar Carneiro

  77. ChemInform Abstract: A New Method to Prepare 3-Alkyl-2-hydroxy-1,4-naphthoquinones: Synthesis of Lapachol and Phthiocol.

    Article • ChemInform, October 2011, Wiley

    Professor José Walkimar Carneiro

  78. A New Method to Prepare 3-Alkyl-2-hydroxy-1,4-naphthoquinones: [nl]Synthesis of Lapachol and Phthiocol

    Article • Synlett, June 2011, Thieme Publishing Group

    Professor José Walkimar Carneiro

  79. Synthesis, characterization and catalytic activity of two novel cis-dioxovanadium(v) complexes: [VO2(L)] and [VO2(Hlox)]

    Article • Journal of the Brazilian Chemical Society, January 2011, FapUNIFESP (SciELO)

    Professor José Walkimar Carneiro

  80. A quantum chemical and chemometric study of sesquiterpene lactones with cytotoxicity against tumor cells

    Article • Journal of Chemometrics, January 2011, Wiley

    Professor José Walkimar Carneiro

  81. Interactions between alkaline earth cations and oxo ligands. DFT study of the affinity of the Mg2+ cation for phosphoryl ligands

    Article • Journal of Molecular Modeling, December 2010, Springer Science + Business Media

    Professor José Walkimar Carneiro

  82. Interaction between alkaline earth cations and oxo-ligands. DFT study of the affinity of the Ca2+ cation for carbonyl ligands

    Article • Journal of Molecular Modeling, April 2010, Springer Science + Business Media

    Professor José Walkimar Carneiro

  83. Solvent assisted decomposition of the tetrahedral intermediate of the transesterification reaction to biodiesel production. A density functional study

    Article • Fuel, March 2010, Elsevier

    Professor José Walkimar Carneiro

  84. Analysis of anisotropic effects in trinuclear metal carbonyl compounds by visualization of through-space NMR shielding

    Article • Journal of Molecular Modeling, February 2010, Springer Science + Business Media

    Professor José Walkimar Carneiro

  85. Synthesis, electrochemical studies and anticancer activity of ferrocenyl oxindoles

    Article • Dalton Transactions, January 2010, Royal Society of Chemistry

    Professor José Walkimar Carneiro, Professor Luiz C Dias

  86. Search for new antimalarial compounds obtained from natural sources by molecular modeling

    Article • International Journal of Quantum Chemistry, January 2010, Wiley

    Professor José Walkimar Carneiro

  87. Novel 2-(R-phenyl)amino-3-(2-methylpropenyl)-[1,4]-naphthoquinones: synthesis, characterization, electrochemical behavior and antitumor activity

    Article • Journal of the Brazilian Chemical Society, January 2010, FapUNIFESP (SciELO)

    Professor José Walkimar Carneiro

  88. Theoretical studies of the tautomerism in 3-(2-R-Phenylhydrazono)-naphthalene- 1,2,4-triones: synthesis of copper(II) complexes and studies of antibacterial and antitumor activities

    Article • Journal of the Brazilian Chemical Society, January 2010, FapUNIFESP (SciELO)

    Professor José Walkimar Carneiro

  89. QSAR modeling of photosynthesis‐inhibiting nostoclide derivatives

    Article • Pest Management Science, October 2009, Wiley

    giuseppe forlani, Professor José Walkimar Carneiro, Professor Luiz Claudio Almeida Barbosa

  90. Density Functional Theory studies on interactions of phosphoryl ligands with the Ca2+ cation: Affinity and associated parameters

    Article • Journal of Molecular Structure THEOCHEM, October 2009, Elsevier

    Professor José Walkimar Carneiro

  91. Aminequinone-hydroxylquinoneimine tautomeric equilibrium revisited: molecular modeling study of the tautomeric equilibrium and substituent effects in 4-(4-R-phenylamino)naphthalene-1,2-diones

    Article • Journal of Molecular Modeling, September 2009, Springer Science + Business Media

    Professor José Walkimar Carneiro

  92. ChemInform Abstract: A General Approach for the Synthesis of 5-Substituted-4-amino-pyrrolidin-2-ones and 5-Substituted-4-amino-3-pyrrolin-2-ones.

    Article • ChemInform, September 2009, Wiley

    Professor José Walkimar Carneiro

  93. Dimethyl sulfoxide oxidation mediated by a copper(II) diamine complex: A possible source of problem in the synthesis of molecular magnetic compounds

    Article • Polyhedron, June 2009, Elsevier

    Professor José Walkimar Carneiro

  94. A general approach for the synthesis of 5-substituted-4-amino-pyrrolidin-2-ones and 5-substituted-4-amino-3-pyrrolin-2-ones

    Article • Tetrahedron Letters, May 2009, Elsevier

    Professor José Walkimar Carneiro

  95. New copper(II)-radical one dimensional chain: Synthesis, crystal structure, EPR, magnetic properties and DFT calculations

    Article • Dalton Transactions, January 2009, Royal Society of Chemistry

    Professor José Walkimar Carneiro, Miss Rosana P. Sartoris, Professor Rafael Calvo

  96. Synthesis, structural characterization and conformational aspects of nostoclide analogues

    Article • Journal of Molecular Structure, January 2009, Elsevier

    Professor Luiz Claudio Almeida Barbosa, Prof. Javier Alcides Ellena, Professor José Walkimar Carneiro

  97. DFT studies of structure and vibrational frequencies of isotopically substituted diamin uranyl nitrate using relativistic effective core potentials

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, December 2008, Elsevier

    Professor José Walkimar Carneiro

  98. Modeling the Adsorption of CO on Small Pt, Fe and Co Clusters for the Fischer–Tropsch Synthesis

    Article • Journal of Cluster Science, November 2008, Springer Science + Business Media

    Professor José Walkimar Carneiro

  99. General method for the high yield preparation of 2-(4-X-phenylene)amine-1,4-naphthoquinones (X=ferrocenyl, OMe, Me, I, Cl, and NO2) from 2-methoxy-1,4-naphthoquinone and investigation of H+ and Mg2+ catalysts with DFT calculations

    Article • Journal of Molecular Structure, November 2008, Elsevier

    Professor José Walkimar Carneiro

  100. Synthesis, structure, electronic and magnetic properties of two new complexes obtained by coordination of Co(II) and Mn(II) phenyltrifluoroacetylacetonate with a nitronyl nitroxide radical

    Article • Inorganica Chimica Acta, October 2008, Elsevier

    Professor José Walkimar Carneiro

  101. Density Functional Theory Study of the Adsorption of Formaldehyde on Pd4 and on Pd4/γ-Al2O3 Clusters

    Article • The Journal of Physical Chemistry A, August 2008, American Chemical Society (ACS)

    Professor José Walkimar Carneiro

  102. Transesterification of Jatropha curcas oil glycerides: Theoretical and experimental studies of biodiesel reaction

    Article • Fuel, August 2008, Elsevier

    Professor José Walkimar Carneiro

  103. Interaction between artemisinin and heme. A Density Functional Theory study of structures and interaction energies

    Article • Bioorganic & Medicinal Chemistry, May 2008, Elsevier

    Professor José Walkimar Carneiro

  104. Synthesis of Photosynthesis-Inhibiting Nostoclide Analogues

    Article • Journal of Agricultural and Food Chemistry, March 2008, American Chemical Society (ACS)

    giuseppe forlani, Professor José Walkimar Carneiro, Professor Luiz Claudio Almeida Barbosa

  105. Experimental and theoretical studies on glucose hydrogenation to produce sorbitol

    Article • Reaction Kinetics and Catalysis Letters, August 2007, Springer Science + Business Media

    Professor José Walkimar Carneiro

  106. Density Functional Theory Study of Benzene Adsorption on Small Pd and Pt Clusters

    Article • The Journal of Physical Chemistry C, July 2007, American Chemical Society (ACS)

    Professor José Walkimar Carneiro

  107. Conformational characterization of a camphor-based chiral γ-amino alcohol

    Article • Journal of Molecular Structure, February 2007, Elsevier

    Professor José Walkimar Carneiro

  108. Electrophilic Aromatic Nitration:  Understanding Its Mechanism and Substituent Effects

    Article • The Journal of Organic Chemistry, June 2006, American Chemical Society (ACS)

    Professor José Walkimar Carneiro

  109. DFT study of the reductive decomposition of artemisinin

    Article • Bioorganic & Medicinal Chemistry, March 2006, Elsevier

    Professor José Walkimar Carneiro

  110. Conformational and vibrational study of di-n-butyl and di-sec-butylphosphonates by MM/QM method

    Article • International Journal of Quantum Chemistry, January 2006, Wiley

    Professor José Walkimar Carneiro

  111. Solvent effects on the relative stability of radicals derived from artemisinin: DFT study using the PCM/COSMO approach

    Article • International Journal of Quantum Chemistry, January 2006, Wiley

    Professor José Walkimar Carneiro

  112. The interaction between amines and methyl pyruvate involving protonated species

    Article • Catalysis Today, October 2005, Elsevier

    Professor José Walkimar Carneiro

  113. Donor–acceptor interactions in the enantioselective hydrogenation of α-ketoesters

    Article • Journal of Molecular Catalysis A Chemical, February 2005, Elsevier

    Professor José Walkimar Carneiro

  114. Interpretation of Conformational Effects on 2-endo-Norborneol by Natural Chemical Shielding Analysis

    Article • The Journal of Physical Chemistry A, January 2005, American Chemical Society (ACS)

    Professor José Walkimar Carneiro

  115. Conformational and vibrational study of di-n-propyl and di-i-propylphosphonates by MM/QM method

    Article • International Journal of Quantum Chemistry, January 2005, Wiley

    Professor José Walkimar Carneiro

  116. Relative stability of radicals derived from artemisinin: A semiempirical and DFT study

    Article • International Journal of Quantum Chemistry, January 2005, Wiley

    Professor José Walkimar Carneiro

  117. 17O NMR investigation of rigid polycyclic systems: experimental and calculated chemical shifts

    Article • Journal of Molecular Structure, September 2004, Elsevier

    Professor José Walkimar Carneiro

  118. Heterogeneous Asymmetric Catalysis: Mechanisms and Applications

    Article • ChemInform, June 2004, Wiley

    Professor José Walkimar Carneiro

  119. Through space hyperconjugation in half-cage alcohols

    Article • Journal of Molecular Structure THEOCHEM, May 2004, Elsevier

    Professor José Walkimar Carneiro

  120. Quantitative structure–activity relationship in aziridinyl-1,4-naphthoquinone antimalarials: study of theoretical correlations by the PM3 method

    Article • Bioorganic & Medicinal Chemistry, January 2004, Elsevier

    Professor José Walkimar Carneiro

  121. SYNTHESIS AND ANTIVIRAL ACTIVITY OF NEW 4- (PHENYLAMINO)THIENO[2,3-b]PYRIDINE DERIVATIVES

    Article • Heterocyclic Communications, January 2004, De Gruyter

    Professor José Walkimar Carneiro

  122. Unified Mechanistic Concept of Electrophilic Aromatic Nitration:  Convergence of Computational Results and Experimental Data

    Article • Journal of the American Chemical Society, March 2003, American Chemical Society (ACS)

    Professor Kenneth K Laali, Professor José Walkimar Carneiro

  123. Hyperconjugation effects of hydroxyl and amine groups on chemical shifts of neighboring carbon nuclei

    Article • International Journal of Quantum Chemistry, January 2003, Wiley

    Professor José Walkimar Carneiro

  124. Theoretical study on the adsorption of aromatic compounds on platinum clusters

    Article • International Journal of Quantum Chemistry, January 2003, Wiley

    Professor José Walkimar Carneiro

  125. 1,3-Butadiene hydrogenation on pd-supported systems: geometric effects

    Article • Brazilian Journal of Chemical Engineering, April 2002, FapUNIFESP (SciELO)

    Professor José Walkimar Carneiro

  126. Conformational effects on NMR chemical shifts of half-cage alcohols calculated by GIAO-DFT

    Article • Journal of Molecular Structure THEOCHEM, March 2002, Elsevier

    Professor José Walkimar Carneiro

  127. Steric and electronic contributions to conformational effects on chemical shifts of acyclic alcohols

    Article • Journal of Molecular Structure THEOCHEM, March 2002, Elsevier

    Professor José Walkimar Carneiro

  128. The role of C-centered radicals on the mechanism of action of artemisinin

    Article • Journal of Molecular Structure THEOCHEM, March 2002, Elsevier

    Professor José Walkimar Carneiro

  129. Ab initio and density functional study of the 5-pentacyclo[6.2.1.13,6.02,7.04,10]dodecyl cation. A symmetrical μ-hydride bridged carbocation

    Article • Chemical Physics Letters, September 2001, Elsevier

    Professor José Walkimar Carneiro

  130. A semiempirical study of the conformational behavior of cinchonidine and its interaction with methyl pyruvate

    Article • Brazilian Journal of Chemical Engineering, September 2001, FapUNIFESP (SciELO)

    Professor José Walkimar Carneiro

  131. Nitração aromática: substituição eletrofílica ou reação com transferência de elétrons?

    Article • Química Nova, June 2001, FapUNIFESP (SciELO)

    Professor José Walkimar Carneiro

  132. Host–guest interactions and their role in enantioselective hydrogenation of α-keto esters

    Article • Journal of Molecular Catalysis A Chemical, May 2001, Elsevier

    Professor José Walkimar Carneiro

  133. MNDO/d calculations on the interaction between artemisinin and heme

    Article • Journal of Molecular Structure THEOCHEM, April 2001, Elsevier

    Professor José Walkimar Carneiro

  134. Stereo-electronic effects on carbon-13 and hydrogen chemical shifts of bicyclic alcohols

    Article • Journal of Molecular Structure THEOCHEM, April 2001, Elsevier

    Professor José Walkimar Carneiro

  135. Fragmentation studies of tetrahydropyridocarbazole derivatives by EI, ESI-MS/MS and FAB

    Article • Spectroscopy An International Journal, January 2001, Hindawi Publishing Corporation

    Professor José Walkimar Carneiro

  136. Conformational effects on properties of half-cage compounds

    Article • Journal of Molecular Structure THEOCHEM, October 1999, Elsevier

    Professor José Walkimar Carneiro

  137. TOP - um programa de cálculo de descritores topológicos para uso em correlações entre estrutura e atividade

    Article • Química Nova, November 1998, FapUNIFESP (SciELO)

    Professor José Walkimar Carneiro

  138. Semi-empirical study of cycloaddition reactions to form β-lactams from 2-amino-β-D-arabine[1′,2′:4,5]oxazoline (ureid) and ketenes

    Article • Journal of Molecular Structure THEOCHEM, May 1997, Elsevier

    Professor José Walkimar Carneiro

  139. Ab initio study of hyperconjugation effects on charge distribution in representative polycyclic alcohols

    Article • Chemical Physics Letters, January 1996, Elsevier

    Professor José Walkimar Carneiro

  140. Axial and Equatorial 1-Methyl-1-cyclohexyl Cation Isomers Both Have Chair Conformations but Differ in C−C and C−H Hyperconjugation Modes

    Article • Journal of the American Chemical Society, January 1996, American Chemical Society (ACS)

    Professor José Walkimar Carneiro

  141. Ab initio studies of hyperconjugation effects on charge distribution in tetracyclododecane alcohols

    Article • Chemical Physics Letters, July 1995, Elsevier

    Professor José Walkimar Carneiro

  142. Ab initio studies of hyperconjugation effects on charge distribution in tetracyclododecane alcohols

    Article • Chemical Physics Letters, May 1995, Elsevier

    Professor José Walkimar Carneiro

  143. Molecular properties of cationic antitrypanosomal drugs: a Principal Component Analysis study of 2-phenylimidazo[1,2-a]pyridinium salts

    Article • Journal of Molecular Structure THEOCHEM, May 1995, Elsevier

    Professor José Walkimar Carneiro

  144. Protonated Ethane. A Theoretical Investigation of C2H7+ Structures and Energies

    Article • Journal of the American Chemical Society, April 1994, American Chemical Society (ACS)

    Professor José Walkimar Carneiro

  145. Hyperconjugation and charge distribution in alicyclic alcohols and exo- and endo-norbornol

    Article • Journal of Molecular Structure THEOCHEM, April 1994, Elsevier

    Professor José Walkimar Carneiro

  146. Is tetrahedral H42+ a minimum? Anomalous behavior of popular basis sets with the standardp exponents on hydrogen

    Article • Journal of Computational Chemistry, March 1993, Wiley

    Professor José Walkimar Carneiro

  147. The tert-butyl cation (C4H9+) potential energy surface

    Article • Journal of the American Chemical Society, January 1993, American Chemical Society (ACS)

    Professor José Walkimar Carneiro

  148. The effects of lone pairs on charge distribution in the tetracyclic norbornyl derivatives

    Article • Chemical Physics Letters, January 1993, Elsevier

    Professor José Walkimar Carneiro

  149. Does CH 5+ prefer a C2vrather than a Csstructure?

    Article • Journal of Computational Chemistry, October 1992, Wiley

    Professor José Walkimar Carneiro

  150. σ-Homoacenaphthylen und π-Homoacenaphthen

    Article • Angewandte Chemie, June 1991, Wiley

    Professor José Walkimar Carneiro

  151. σ-Homoacenaphthylene andπ-Homoacenaphthene

    Article • Angewandte Chemie International Edition in English, June 1991, Wiley

    Professor José Walkimar Carneiro

  152. Distortion toward bridging accompanying hyperconjugation in a simple tertiary alkyl carbocation

    Article • Journal of the American Chemical Society, May 1991, American Chemical Society (ACS)

    Professor José Walkimar Carneiro

  153. Confirmation of the H-bridged structure of the 2-butyl cation by comparison of experimental and ab initio IR frequencies

    Article • Journal of the Chemical Society Chemical Communications, January 1991, Royal Society of Chemistry

    Professor José Walkimar Carneiro

  154. Ab initio charge distribution in tetracyclic norbornyl derivatives

    Article • Chemical Physics Letters, December 1990, Elsevier

    Professor José Walkimar Carneiro

  155. Structure of the 2-butyl cation. Hydrogen bridged or methyl bridged?

    Article • Journal of the American Chemical Society, May 1990, American Chemical Society (ACS)

    Professor José Walkimar Carneiro

  156. Ab initio charge distributions in half-cage compounds

    Article • Journal of Molecular Structure THEOCHEM, January 1990, Elsevier

    Professor José Walkimar Carneiro

  157. Hyperconjugative distortions and the cyclopentyl cation structure

    Article • Journal of the American Chemical Society, July 1989, American Chemical Society (ACS)

    Professor José Walkimar Carneiro

  158. The effect of 2-exo and endo substituents on the geometry of norbornane

    Article • Journal of Molecular Structure THEOCHEM, July 1987, Elsevier

    Professor José Walkimar Carneiro