de M. Carneiro, J. Walkimar: search on Z-Library

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1

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

de S. Vilhena, Felipe, de M. Carneiro, José Walkimar

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.60 MB

english, 2017

2

The mechanism for H2S scavenging by 1,3,5-hexahydrotriazines explored by DFT

Fiorot, Rodolfo G., de M. Carneiro, JosÃ© Walkimar

Journal:

Year:

2020

Language:

english

File:

PDF, 936 KB

english, 2020

3

Experimental and theoretical studies on glucose hydrogenation to produce sorbitol

Marcia C. Martins Castoldi, Leôncio D. T. Câmara, Rafael S. Monteiro, Alex M. Constantino, Luciana Camacho, José Walkimar M. de Carneiro, Donato A. G. Aranda

Journal:

Reaction Kinetics, Mechanisms and Catalysis

Year:

2007

Language:

english

File:

PDF, 328 KB

english, 2007

4

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

Lage, Mateus R., Dedzo, Gustave Kenne, Stoyanov, Stanislav R., Huang, WenJuan, Gusarov, Sergey, Carneiro, José Walkimar de M., Detellier, Christian, Kovalenko, Andriy

Journal:

The Journal of Physical Chemistry C

Year:

2018

Language:

english

File:

PDF, 1.93 MB

english, 2018

5

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

Vilhena, Felipe de S., Serra, Ramiro M., Boix, Alicia V., Ferreira, Glaucio B., Carneiro, José Walkimar de M.

Journal:

Computational and Theoretical Chemistry

Year:

2016

Language:

english

File:

PDF, 918 KB

english, 2016

6

Density Functional Theory Study of the Adsorption of Formaldehyde on Pd 4 and on Pd 4 /γ-Al 2 O 3 Clusters †

Carneiro, José Walkimar de M., Cruz, Maurício T. de M.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.62 MB

english, 2008

7

QSAR modeling of photosynthesis-inhibiting nostoclide derivatives

Róbson Ricardo Teixeira, Patrícia F Pinheiro, Luiz Cláudio de Almeida Barbosa, José Walkimar de M Carneiro, Giuseppe Forlani

Journal:

Pest Management Science

Year:

2010

Language:

english

File:

PDF, 134 KB

english, 2010

8

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

Carneiro, Jose Walkimar de M., Schleyer, Paul v. R., Saunders, Martin, Remington, Richard, Schaefer, Henry F., Rauk, Arvi, Sorensen, Theodore S.

Journal:

Journal of the American Chemical Society

Year:

1994

Language:

english

File:

PDF, 1.25 MB

english, 1994

9

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

Erika M. de Carvalho, José D. Figueroa Villar, Sandro J. Greco, Sergio Pinheiro, José Walkimar de M. Carneiro

Journal:

Journal of Molecular Structure

Year:

2007

Language:

english

File:

PDF, 161 KB

english, 2007

10

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

Sergio Pinheiro, Ronaldo C. da Silva Júnior, Acácio Silva de Souza, José Walkimar de M. Carneiro, Estela M.F. Muri, O.A.C. Antunes

Journal:

Tetrahedron Letters

Year:

2009

Language:

english

File:

PDF, 302 KB

english, 2009

11

Docking between natural peroxides and heme group by parametric method 6

Franco Henrique Andrade Leite, José Walkimar de Mesquita Carneiro, Martha Teixeira de Araujo, Moacyr Comar Jr., Alex Gutterres Taranto

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 531 KB

english, 2012

12

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

Quattrociocchi, Daniel S. G., de M. Carneiro, José Walkimar, Ferreira, Glaucio B., Stoyanov, Stanislav R., Damasceno, Raimundo N., da Costa, Leonardo M.

Journal:

ChemistrySelect

Year:

2017

Language:

english

File:

PDF, 1.76 MB

english, 2017

13

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

da Silva, Victor Hugo Malamace, Quattrociocchi, Daniel Garcez S., Stoyanov, Stanislav R., Carneiro, José Walkimar de Mesquita, da Costa, Leonardo Moreira, Ferreira, Glaucio Braga

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 1.62 MB

english, 2018

14

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

Leonardo Moreira da Costa, José Walkimar de Mesquita Carneiro, Lilian Weitzel Coelho Paes

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 219 KB

english, 2011

15

Synthesis, electrochemical studies and anticancer activity of ferrocenyl oxindoles

Silva, Bárbara V., Ribeiro, Núbia M., Vargas, Maria D., Lanznaster, Maurício, Carneiro, José Walkimar de M., Krogh, Renata, Andricopulo, Adriano D., Dias, Luiz C., Pinto, Angelo C.

Journal:

Dalton Transactions

Year:

2010

Language:

english

File:

PDF, 227 KB

english, 2010

16

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

Acácio I. Francisco, Maria D. Vargas, J. Walkimar de M. Carneiro, Maurício Lanznaster, José C. Torres, Celso A. Camara, Angelo C. Pinto

Journal:

Journal of Molecular Structure

Year:

2008

Language:

english

File:

PDF, 413 KB

english, 2008

17

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

Thaís P. Fragoso, José Walkimar de Mesquita Carneiro, Maria D. Vargas

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 166 KB

english, 2010

18

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

Leonardo Moreira da Costa, José Walkimar de M. Carneiro, Lílian Weitzel Coelho Paes, Gilberto Alves Romeiro

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 381 KB

english, 2009

19

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

Esteves, Pierre M., de M. Carneiro, José Walkimar, Cardoso, Sheila P., Barbosa, André G. H., Laali, Kenneth K., Rasul, Golam, Prakash, G. K. Surya, Olah, George A.

Journal:

Journal of the American Chemical Society

Year:

2003

Language:

english

File:

PDF, 781 KB

english, 2003

20

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

Lage, Mateus R., Morbec, Juliana M., Santos, Marcelo H., de M. Carneiro, José Walkimar, Costa, Luciano T.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 484 KB

english, 2017

21

DFT study of the reductive decomposition of artemisinin

Alex Gutterres Taranto, José Walkimar de Mesquita Carneiro, Martha Teixeira de Araujo

Journal:

Bioorganic & Medicinal Chemistry

Year:

2006

Language:

english

File:

PDF, 678 KB

english, 2006

22

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

Valentim E Uberti Costa, Aline Grunewald Nichele, José Walkimar de M Carneiro

Journal:

Journal of Molecular Structure

Year:

2004

Language:

english

File:

PDF, 220 KB

english, 2004

23

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

Peter R. Seidl, J. Walkimar de M. Carneiro, J. Glauco R. Tostes, Jacques F. Dias, Paulo S.S. Pinto, Valentim E.U. Costa, Carlton A. Taft

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 98 KB

english, 2002

24

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

Casellato, Annelise, Neves, Amanda P., Carneiro, J. Walkimar de M., Vargas, Maria D., Visentin, Lorenzo do C., Magalhães, Alviclér, Câmara, Celso A., Pessoa, Claudia, Costa-Lotufo, Letícia V., Marinho

Journal:

Journal of the Brazilian Chemical Society

Year:

2010

Language:

english

File:

PDF, 6.65 MB

english, 2010

25

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

José Walkimar de M Carneiro, Ceciliana da S.B de Oliveira, Fabio B Passos, Donato A.G Aranda, Paulo Rogério N de Souza, Octávio A.C Antunes

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

2001

Language:

english

File:

PDF, 213 KB

english, 2001

26

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

da Costa, Leonardo M., Stoyanov, Stanislav R., Gusarov, Sergey, Tan, Xiaoli, Gray, Murray R., Stryker, Jeffrey M., Tykwinski, Rik, de M. Carneiro, J. Walkimar, Seidl, Peter R., Kovalenko, Andriy

Journal:

Year:

2012

Language:

english

File:

PDF, 1.72 MB

english, 2012

27

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

da Costa, Leonardo M., Stoyanov, Stanislav R., Damasceno, Raimundo N., de M. Carneiro, José Walkimar

Journal:

International Journal of Quantum Chemistry

Year:

2013

Language:

english

File:

PDF, 408 KB

english, 2013

28

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

Denise A. Souza, Antonio S. Florencio, José Walkimar de M. Carneiro, Stéphane S. Soriano, Carlos B. Pinheiro, Miguel A. Novak, Maria G.F. Vaz

Journal:

Inorganica Chimica Acta

Year:

2008

Language:

english

File:

PDF, 845 KB

english, 2008

29

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

Franco Henrique A. Leite, Alex G. Taranto, Manoelito C. dos Santos Junior, Alexsandro Branco, Martha T. de Araujo, José Walkimar de M. Carneiro

Journal:

International Journal of Quantum Chemistry

Year:

2010

Language:

english

File:

PDF, 1.49 MB

english, 2010

30

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

José Walkimar de M. Carneiro, Ceciliana da S.B. de Oliveira, Fabio B. Passos, Donato A.G. Aranda, Paulo Rogério N. de Souza, O.A.C. Antunes

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

2005

Language:

english

File:

PDF, 179 KB

english, 2005

31

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

Antonio S. Florencio, Rafael A. Allão, Maria G.F. Vaz, José Walkimar de M. Carneiro

Journal:

Inorganic Chemistry Communications

Year:

2012

Language:

english

File:

PDF, 277 KB

english, 2012

32

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

da Silva, Daniel Leite, Silva Terra, Bruna, Ribeiro Lage, Mateus, Lúcia Tasca Góis Ruiz, Ana, Capeletti da Silva, Cameron, Ernesto de Carvalho, João, Walkimar de Mesquita Carneiro, José, Terra Martins

Journal:

Organic & Biomolecular Chemistry

Year:

2015

Language:

english

File:

PDF, 1.01 MB

english, 2015

33

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

Cardoso, Sheila Pressentin, Carneiro, José Walkimar de Mesquita

Journal:

Year:

2001

File:

PDF, 92 KB

2001

34

σ-Homoacenaphthylene and π-Homoacenaphthene

Dr. Roland Arnz, José Walkimar de M. Carneiro, Dr. Wolfgang Klug, Dr. Hans Schmickler, Prof. Dr. Emanuel Vogel, Rolf Breuckmann, Prof. Dr. Frank-Gerrit Klärner

Journal:

Angewandte Chemie International Edition

Year:

1991

Language:

english

File:

PDF, 526 KB

english, 1991

35

Ab initio charge distributions in half-cage compounds

Peter Rudolf Seidl, Kátia Z. Leal, José Walkimar De M. Carneiro, José Glauco R. Tostes, C.A. Taft, Brian L. Hammond, W.A. Lester Jr.

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 637 KB

english, 1990

36

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

J.Glauco R. Tostes, Jacques F. Dias, Peter R. Seidl, J.Walkimar de M. Carneiro, Carlton Taft

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 93 KB

english, 2002

37

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

Silva, Natália M. L., Pinheiro, Carlos B., Chacon, Eluzir P., Resende, Jackson A. L. C., Carneiro, José Walkimar de M., Fernández, Tatiana L., Scarpellini, Marciela, Lanznaster, Mauricio

Journal:

Journal of the Brazilian Chemical Society

Year:

2011

File:

PDF, 1.45 MB

2011

38

σ-Homoacenaphthylen und π-Homoacenaphthen

Dr. Roland Arnz, José Walkimar de M. Carneiro, Dr. Wolfgang Klug, Dr. Hans Schmickler, Prof. Dr. Emanuel Vogel, Rolf Breuckmann, Prof. Frank-Gerrit Klärner

Journal:

Angewandte Chemie

Year:

1991

Language:

german

File:

PDF, 384 KB

german, 1991

39

Does CH prefer a C2v rather than a Cs structure?

Paul Von Ragué Schleyer, José Walkimar De M. Carneiro

Journal:

Journal of Computational Chemistry

Year:

1992

Language:

english

File:

PDF, 544 KB

english, 1992

40

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

Emmanuela F. de Lima, José Walkimar de M. Carneiro, C. Fenollar-Ferrer, Stanislav Miertus, Sergey Zinoviev, Neyda C. Om Tapanes, Donato A.G. Aranda

Journal:

Year:

2010

Language:

english

File:

PDF, 342 KB

english, 2010

41

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

Jocley Queiroz Araújo, José Walkimar de Mesquita Carneiro, Martha Teixeira de Araujo, Franco Henrique Andrade Leite, Alex Gutterres Taranto

Journal:

Bioorganic & Medicinal Chemistry

Year:

2008

Language:

english

File:

PDF, 517 KB

english, 2008

42

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

J.Walkimar de M. Carneiro, Peter Rudolf Seidl, José Glauco R. Tostes, C.A. Taft

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1987

Language:

english

File:

PDF, 476 KB

english, 1987

43

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

Lage, Mateus Ribeiro, Stoyanov, Stanislav R., Carneiro, José Walkimar de Mesquita, Dabros, Tadek, Kovalenko, Andriy

Journal:

Year:

2015

Language:

english

File:

PDF, 2.07 MB

english, 2015

44

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

Oliveira, Fabricio M., Barbosa, Luiz C.A., Fernandes, Sergio A., Lage, Mateus R., Carneiro, José Walkimar de M., Kabeshov, Mikhail A.

Journal:

Computational and Theoretical Chemistry

Year:

2016

Language:

english

File:

PDF, 707 KB

english, 2016

45

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

Gomez, Javier A. G., Lage, Mateus R., Carneiro, José Walkimar de M., Resende, Jackson A. L. C., Vargas, Maria D.

Journal:

Journal of the Brazilian Chemical Society

Year:

2013

Language:

english

File:

PDF, 921 KB

english, 2013

46

The interaction between amines and methyl pyruvate involving protonated species

José Walkimar de M. Carneiro, Ceciliana da S.B. de Oliveira, Fabio B. Passos, Donato A.G. Aranda, Paulo Rogério N. de Souza, Octávio A.C. Antunes

Journal:

Catalysis Today

Year:

2005

Language:

english

File:

PDF, 264 KB

english, 2005

47

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

José Walkimar De M. Carneiro, Jacques F. Dias, José Glauco R. Tostes, Peter R. Seidl, Carlton A. Taft

Journal:

International Journal of Quantum Chemistry

Year:

2003

Language:

english

File:

PDF, 120 KB

english, 2003

48

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

Leonardo M. da Costa, Rosana Marques Amorim, Maurício Tavares de Macedo Cruz, J. Walkimar de M. Carneiro

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 529 KB

english, 2012

49

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

Leonardo Moreira da Costa, José Walkimar de Mesquita Carneiro, Gilberto Alves Romeiro, Lilian Weitzel Coelho Paes

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 179 KB

english, 2011

50

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

Leonardo Moreira da Costa, Stanislav R. Stoyanov, José Walkimar de M. Carneiro

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 375 KB

english, 2012

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