Carneiro, J. W. de M.
Carneiro, J. W. de M.
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Transesterification of Jatropha curcas oil glycerides: theoretical and experimental studies of biodiesel reaction
NCO Tapanes, DAG Aranda, JW de Mesquita Carneiro, OAC Antunes
Fuel 87 (10-11), 2286-2295, 2008
2492008
Unified mechanistic concept of electrophilic aromatic nitration: convergence of computational results and experimental data
PM Esteves, JW de M. Carneiro, SP Cardoso, AGH Barbosa, KK Laali, ...
Journal of the American Chemical Society 125 (16), 4836-4849, 2003
131*2003
The tert-butyl cation (C4H9+) potential energy surface
S Sieber, P Buzek, PR Schleyer, W Koch, JWM Carneiro
Journal of the American Chemical Society 115 (1), 259-270, 1993
1291993
Quantitative structure–activity relationship in aziridinyl-1, 4-naphthoquinone antimalarials: study of theoretical correlations by the PM3 method
EVM dos Santos, JWM Carneiro, VF Ferreira
Bioorganic & medicinal chemistry 12 (1), 87-93, 2004
862004
Electrophilic aromatic nitration: understanding its mechanism and substituent effects
JF Queiroz, JWM Carneiro, AA Sabino, R Sparrapan, MN Eberlin, ...
The Journal of organic chemistry 71 (16), 6192-6203, 2006
762006
Does CH prefer a C2v rather than a Cs structure?
P Von Ragué Schleyer, JW De M. Carneiro
Journal of computational chemistry 13 (8), 997-1003, 1992
711992
Protonated ethane. A theoretical investigation of C2H7+ structures and energies
JWM Carneiro, PR Schleyer, M Saunders, R Remington, HF Schaefer III, ...
Journal of the American Chemical Society 116 (8), 3483-3493, 1994
671994
Axial and Equatorial 1-Methyl-1-cyclohexyl Cation Isomers Both Have Chair Conformations but Differ in C− C and C− H Hyperconjugation Modes
A Rauk, TS Sorensen, C Maerker, JWM Carneiro, S Sieber, PR Schleyer
Journal of the American Chemical Society 118 (15), 3761-3762, 1996
631996
Density functional theory investigation of the contributions of π–π stacking and hydrogen-bonding interactions to the aggregation of model asphaltene compounds
LM da Costa, SR Stoyanov, S Gusarov, X Tan, MR Gray, JM Stryker, ...
Energy & Fuels 26 (5), 2727-2735, 2012
552012
Distortion toward bridging accompanying hyperconjugation in a simple tertiary alkyl carbocation
PR Schleyer, JWM Carneiro, W Koch, DA Forsyth
Journal of the American Chemical Society 113 (10), 3990-3992, 1991
551991
Adsorption of CO 2 on amine-functionalised MCM-41: experimental and theoretical studies
TC dos Santos, S Bourrelly, PL Llewellyn, JWM Carneiro, CM Ronconi
Physical Chemistry Chemical Physics 17 (16), 11095-11102, 2015
512015
Synthesis of photosynthesis-inhibiting nostoclide analogues
RR Teixeira, LCA Barbosa, G Forlani, D Piló-Veloso, ...
Journal of agricultural and food chemistry 56 (7), 2321-2329, 2008
502008
Hyperconjugative distortions and the cyclopentyl cation structure
PR Schleyer, JWM Carneiro, W Koch, K Raghavachari
Journal of the American Chemical Society 111 (14), 5475-5477, 1989
501989
Exploring the DNA binding/cleavage, cellular accumulation and topoisomerase inhibition of 2-hydroxy-3-(aminomethyl)-1, 4-naphthoquinone Mannich bases and their platinum (II …
AP Neves, MXG Pereira, EJ Peterson, R Kipping, MD Vargas, FP Silva-Jr, ...
Journal of inorganic biochemistry 119, 54-64, 2013
462013
Steric effects on carbon‐13 NMR shifts: carbon–hydrogen bond polarization contributions
PR Seidl, KZ Leal, VEU Costa, MES Mollmann
Magnetic resonance in chemistry 36 (4), 261-266, 1998
391998
Structure of the 2-butyl cation. Hydrogen bridged or methyl bridged?
JWM Carneiro, PR Schleyer, W Koch, K Raghavachari
Journal of the American Chemical Society 112 (10), 4064-4066, 1990
371990
Synthesis of rubrolide analogues as new inhibitors of the photosynthetic electron transport chain
LCA Barbosa, CRA Maltha, MR Lage, RC Barcelos, A Donà, ...
Journal of agricultural and food chemistry 60 (42), 10555-10563, 2012
322012
Interaction between artemisinin and heme. A Density Functional Theory study of structures and interaction energies
JQ Araújo, JW de Mesquita Carneiro, MT de Araujo, FHA Leite, ...
Bioorganic & medicinal chemistry 16 (9), 5021-5029, 2008
322008
3D-RISM-KH molecular theory of solvation and density functional theory investigation of the role of water in the aggregation of model asphaltenes
LM da Costa, S Hayaki, SR Stoyanov, S Gusarov, X Tan, MR Gray, ...
Physical Chemistry Chemical Physics 14 (11), 3922-3934, 2012
312012
Density functional theory study of benzene adsorption on small Pd and Pt clusters
MTM Cruz, JWM Carneiro, DAG Aranda, M Bühl
The Journal of Physical Chemistry C 111 (29), 11068-11076, 2007
312007
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