J. Carneiro

发表

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

O. Antunes, N. O. Tapañes, D. Aranda, 2008 .

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

G. Ferreira, W. B. Almeida, J. Carneiro, 2017 .

Diradical-singlet character of 1,3-dipoles affects reactivity of 1,3-dipolar cycloaddition reactions and intramolecular cyclization

J. Carneiro, Rodolfo G. Fiorot, F. Vilhena, 2019, Journal of Molecular Modeling.

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

K. Raghavachari, P. Schleyer, W. Koch, 1990 .

Unraveling the helianane family: a complementary quantum mechanical study

J. Carneiro, A. Valverde, C. M. Ribeiro, 2020 .

DFT study of ethanol dehydration catalysed by hematite

W. B. Almeida, J. Carneiro, M. M. Cruz, 2016 .

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

M. Bühl, D. Aranda, J. Carneiro, 2007 .

Theoretical study on the adsorption of aromatic compounds on platinum clusters

O. Antunes, D. Aranda, J. Carneiro, 2003 .

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

J. Carneiro, F. Vilhena, 2017 .

Regio- and stereoselectivity in 1,3-dipolar cycloadditions: Activation strain analyses for reactions of hydrazoic acid with substituted alkenes

F. Bickelhaupt, J. Carneiro, F. Vilhena, 2017 .

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

M. Gray, A. Kovalenko, X. Tan, 2012, Physical chemistry chemical physics : PCCP.

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

M. D. Vargas, J. Carneiro, J. Resende, 2013 .

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

J. Carneiro, M. Vaz, Antonio S. Florencio, 2012 .

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

M. D. Vargas, A. Mangrich, J. Carneiro, 2010 .

Insights into the interactions of CO2 with amines: a DFT benchmark study.

C. Ronconi, J. Carneiro, E. Orestes, 2014, Physical chemistry chemical physics : PCCP.

MP2 versus density functional theory calculations in CO 2 ‐sequestration reactions with anions: Basis set extrapolation and solvent effects

A. Varandas, J. Carneiro, C. Rocha, 2020, International Journal of Quantum Chemistry.

Design of Molecular Building Blocks for the Development of Nickel(II)‐Chelating Agents

G. Ferreira, J. Carneiro, S. Stoyanov, 2017 .

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

M. Gray, L. Costa, A. Kovalenko, 2012 .

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

J. Carneiro, M. Vaz, G. Guedes, 2013 .

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

J. Carneiro, M. Vaz, M. Novak, 2008 .

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

C. Taft, J. Carneiro, P. Seidl, 2001 .

Electrophilic aromatic nitration: understanding its mechanism and substituent effects.

M. Eberlin, J. Carneiro, R. Sparrapan, 2006, The Journal of organic chemistry.

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

J. Carneiro, V. E. U. Costa, A. G. Nichele, 2004 .

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

J. Carneiro, V. Ferreira, E. M. dos Santos, 2004, Bioorganic & medicinal chemistry.

Density functional theory study of the adsorption of formaldehyde on Pd4 and on Pd4/gamma-Al2O3 clusters.

J. Carneiro, M. M. Cruz, 2008, The journal of physical chemistry. A.

Experimental and theoretical studies on glucose hydrogenation to produce sorbitol

D. Aranda, J. Carneiro, L. D. T. Câmara, 2007 .

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

A. Taranto, F. H. Leite, J. Carneiro, 2010 .

σ‐Homoacenaphthylene and π‐Homoacenaphthene

E. Vogel, W. Klug, H. Schmickler, 1991 .

σ‐Homoacenaphthylen und π‐Homoacenaphthen

E. Vogel, W. Klug, H. Schmickler, 1991 .

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

C. Taft, J. Carneiro, P. Seidl, 2002 .

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

C. Taft, J. Carneiro, P. Seidl, 2001 .

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

W. A. Lester, C. Taft, B. Hammond, 1994 .

Does CH 5+ prefer a C2v rather than a Cs structure?

P. Schleyer, J. Carneiro, 1992 .

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

G. Ferreira, J. Carneiro, S. Stoyanov, 2018, Journal of Molecular Modeling.

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

C. Ronconi, J. Carneiro, A. Cunha, 2016 .

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

J. Carneiro, M. Vaz, G. Guedes, 2009 .

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

C. Taft, J. Carneiro, P. Seidl, 2003 .

Ab initio charge distribution in tetracyclic norbornyl derivatives

C. Taft, M. Dupuis, J. Carneiro, 1990 .

DFT studies of the interactions between the [Ca(H2O)5]2+ cation and monofunctional oxo, aza, sulfur and phosphorous ligands

L. Costa, G. Ferreira, J. Carneiro, 2016 .

Computational study of the interaction between the [Pb(H2O)3]2+ cation and ligands containing oxygen, nitrogen and sulfur donor atoms

L. Costa, G. Ferreira, J. Carneiro, 2015 .

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

J. Carneiro, S. Stoyanov, L. M. Costa, 2013 .

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

O. Antunes, D. Aranda, J. Carneiro, 2005 .

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

J. Carneiro, Maicon Delarmelina, Milena Diniz Lessa, 2021, Molecular Catalysis.

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

J. Carneiro, S. Pinheiro, J. D. F. Villar, 2007 .

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

T. S. Sorensen, H. Schaefer, P. Schleyer, 1994 .

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

J. Carneiro, O. Antunes, S. Pinheiro, 2009 .

A General Approach for the Synthesis of 5‐Substituted‐4‐amino‐pyrrolidin‐2‐ones and 5‐Substituted‐4‐amino‐3‐pyrrolin‐2‐ones.

J. Carneiro, O. Antunes, S. Pinheiro, 2009 .

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

Â. Pinto, M. D. Vargas, J. Carneiro, 2008 .

Synthesis, structural characterization and conformational aspects of nostoclide analogues

J. Ellena, J. Carneiro, R. Corrêa, 2009 .

The structure of dichlorotris(triphenylphosphine)ruthenium(II): a DFT study of interaction energies and substitution mechanism

Francisco das Chagas Alves Lima, Luciano T. Costa, J. Carneiro, 2021 .

QSAR modeling of photosynthesis-inhibiting nostoclide derivatives.

G. Forlani, J. Carneiro, L. Barbosa, 2010, Pest management science.

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

C. Ronconi, J. Carneiro, C. Pinheiro, 2013, Physical chemistry chemical physics : PCCP.

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

M. Rezende, J. Carneiro, S. Stoyanov, 2018 .

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

M. Comar, A. D. da Silva, R. Viana, 2012, Structural Chemistry.

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

C. Taft, J. Carneiro, P. Seidl, 1987 .

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

C. Taft, J. Carneiro, P. Seidl, 2002 .

Docking between natural peroxides and heme group by parametric method 6

A. Taranto, F. H. Leite, M. Comar, 2012 .

Structural characterization of unusually stable polycyclic ozonides

J. Carneiro, R. Corrêa, A. Doriguetto, 2015 .

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

L. Lião, J. Carneiro, A. Valverde, 2021 .

Carboncarbon and carbonhydrogen hyperconjugation in neutral alcohols

W. A. Lester, C. Taft, J. Carneiro, 1996 .

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

J. Carneiro, G. Romeiro, L. M. Costa, 2009 .

Combined theoretical and experimental studies on CO2 capture by amine-activated glycerol

C. Ronconi, Luciano T. Costa, J. Carneiro, 2021 .

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

P. Schleyer, W. Koch, Stefan Sieber, 1993 .

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

J. Carneiro, S. Greco, Maicon Delarmelina, 2017 .

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

P. Schleyer, W. Koch, Stefan Sieber, 1991 .

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

S. Zinoviev, S. Miertus, C. Fenollar-Ferrer, 2010 .

Dielectric Behavior Of Water In [bmim] [Tf2N] Room-Temperature Ionic Liquid, Molecular Dynamic Study.

Luciano T. Costa, J. Carneiro, C. T. Costa, 2021, 2104.05083.

The interaction between amines and methyl pyruvate involving protonated species

O. Antunes, D. Aranda, J. Carneiro, 2005 .

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

O. Antunes, D. Aranda, J. Carneiro, 2001 .

Host-guest interactions and their role in enantioselective hydrogenation of α-keto esters : An analysis of model systems

O. Antunes, D. Aranda, J. Carneiro, 2001 .

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

T. S. Sorensen, P. Schleyer, A. Rauk, 1996 .

Is tetrahedral H42+ a minimum? Anomalous behavior of popular basis sets with the standard p exponents on hydrogen

Wolfram Koch, Nicolaas J. R. van Eikema Hommes, Paul von Ragué Schleyer, 1993, J. Comput. Chem..

MNDO/d calculations on the interaction between artemisinin and heme

Alex Gutterres Taranto, A. Taranto, J. Carneiro, 2001 .

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

G. Ferreira, A. Boix, J. Carneiro, 2016 .

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

C. Ronconi, P. Llewellyn, Thiago C. dos Santos, 2015, Physical chemistry chemical physics : PCCP.

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

M. M. Pereira, O. Antunes, D. Aranda, 2002 .

Conformational effects on properties of half-cage compounds

C. Taft, J. Carneiro, P. Seidl, 1999 .

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

A. Taranto, J. Carneiro, C. Arantes, 2005 .

Conformational and vibrational study of di‐n‐butyl and di‐sec‐butylphosphonates by MM/QM method

C. A. T. Soto, J. Carneiro, A. N. M. Carauta, 2006 .

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

J. Carneiro, R. Corrêa, A. Demuner, 2013 .

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

J. Carneiro, A. Macedo, A. Valverde, 2020 .

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

L. Costa, J. Carneiro, M. M. Cruz, 2012 .

Distortion toward bridging accompanying hyperconjugation in a simple tertiary alkyl carbocation

P. Schleyer, W. Koch, J. Carneiro, 1991 .

Hyperconjugative distortions and the cyclopentyl cation structure

K. Raghavachari, P. Schleyer, W. Koch, 1989 .

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

C. Ronconi, J. Carneiro, C. Pinheiro, 2013, Physical chemistry chemical physics : PCCP.