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Results: 1-25/27
Authors:
Fernandes, PA
Cordeiro, MNDS
Gomes, JANF
Citation: Pa. Fernandes et al., Molecular simulation of the interface between two immiscible electrolyte solutions, J PHYS CH B, 105(5), 2001, pp. 981-993
Authors:
Gomes, JRB
Gomes, JANF
Illas, F
Citation: Jrb. Gomes et al., First-principles study of the adsorption of formaldehyde on the clean and atomic oxygen covered Cu(111) surface, J MOL CAT A, 170(1-2), 2001, pp. 187-193
Authors:
Cordeiro, MNDS
Dias, AA
Costa, ML
Gomes, JANF
Citation: Mnds. Cordeiro et al., A theoretical study of the gas-phase pyrolysis of 2-azidoacetic acid, J PHYS CH A, 105(13), 2001, pp. 3140-3147
Authors:
Henriques, ES
Floriano, WB
Reuter, N
Melo, A
Brown, D
Gomes, JANF
Maigret, B
Nascimento, MAC
Ramos, MJ
Citation: Es. Henriques et al., The search for a new model structure of beta-Factor XIIa, J COMPUT A, 15(4), 2001, pp. 309-322
Authors:
Bernardo, CGPM
Gomes, JANF
Citation: Cgpm. Bernardo et Janf. Gomes, The adsorption of ethylene on the (100) surfaces of platinum, palladium and nickel: a DFT study, J MOL ST-TH, 542, 2001, pp. 263-271
Authors:
Gomes, JRB
Gomes, JANF
Citation: Jrb. Gomes et Janf. Gomes, A DFT study of the methanol oxidation catalyzed by a copper surface, SURF SCI, 471(1-3), 2001, pp. 59-70
Authors:
Gomes, JANF
Mallion, RB
Citation: Janf. Gomes et Rb. Mallion, Aromaticity and ring currents, CHEM REV, 101(5), 2001, pp. 1349-1383
Authors:
Gomes, JRB
Gomes, JANF
Citation: Jrb. Gomes et Janf. Gomes, Adsorption of the formyl species on transition metal surfaces, J ELEC CHEM, 483(1-2), 2000, pp. 180-187
Authors:
Fernandes, PA
Cordeiro, MNDS
Gomes, JANF
Citation: Pa. Fernandes et al., Influence of ion size and charge in ion transfer processes across a liquidvertical bar liquid interface, J PHYS CH B, 104(10), 2000, pp. 2278-2286
Authors:
Magalhaes, AL
Maigret, B
Gomes, JANF
Ramos, MJ
Citation: Al. Magalhaes et al., Hybrid QM/MM study of a fundamental biological interaction surrounded by its protein environment, INTERNET J, 3(9-11), 2000, pp. NIL_43-NIL_55
Authors:
Gomes, JRB
Gomes, JANF
Citation: Jrb. Gomes et Janf. Gomes, Comparative study of geometry and bonding character for methoxy radical adsorption on noble metals, J MOL ST-TH, 503(3), 2000, pp. 189-200
Authors:
Carvalho, AP
Gomes, JANF
Cordeiro, MNDS
Citation: Ap. Carvalho et al., Parallel implementation of a Monte Carlo molecular simulation program, J CHEM INF, 40(3), 2000, pp. 588-592
Authors:
Gomes, JRB
Gomes, JANF
Citation: Jrb. Gomes et Janf. Gomes, A theoretical study of dioxymethylene, proposed as intermediate in the oxidation of formaldehyde to formate over copper, SURF SCI, 446(3), 2000, pp. 283-293
Authors:
Fernandes, PA
Cordeiro, MNDS
Gomes, JANF
Citation: Pa. Fernandes et al., Molecular dynamics simulation of liquid 2-heptanone, pure and saturated with water, J PHYS CH B, 103(7), 1999, pp. 1176-1184
Authors:
Fernandes, PA
Cordeiro, MNDS
Gomes, JANF
Citation: Pa. Fernandes et al., Molecular dynamics study of the transfer of iodide across two liquid/liquid interfaces, J PHYS CH B, 103(42), 1999, pp. 8930-8939
Authors:
Fernandes, PA
Cordeiro, MNDS
Gomes, JANF
Citation: Pa. Fernandes et al., Molecular dynamics simulation of the water/2-heptanone liquid-liquid interface, J PHYS CH B, 103(30), 1999, pp. 6290-6299
Authors:
Carvalho, AP
Cordeiro, MNDS
Gomes, JANF
Citation: Ap. Carvalho et al., Influence of interionic separation in electron transfer reactions, THEOCHEM, 488, 1999, pp. 169-178
Authors:
Ignaczak, A
Gomes, JANF
Citation: A. Ignaczak et Janf. Gomes, Simulations of liquid water in contact with a Cu(100) surface, THEOCHEM, 464(1-3), 1999, pp. 227-238
Authors:
Melo, A
Ramos, MJ
Floriano, WB
Gomes, JANF
Leao, JFR
Magalhaes, AL
Maigret, B
Nascimento, MC
Reuter, N
Citation: A. Melo et al., Theoretical study of arginine-carboxylate interactions, THEOCHEM, 463(1-2), 1999, pp. 81-90
Authors:
Gomes, JANF
Ignaczak, A
Citation: Janf. Gomes et A. Ignaczak, A theoretical approach to the adsorption of ions on metal surfaces, THEOCHEM, 463(1-2), 1999, pp. 113-123
Authors:
Fernandes, PA
Cordeiro, MNDS
Gomes, JANF
Citation: Pa. Fernandes et al., Molecular dynamics simulation of the water/1,2-dichloroethane interface, THEOCHEM, 463(1-2), 1999, pp. 151-156
Authors:
Gomes, JRB
Gomes, JANF
Citation: Jrb. Gomes et Janf. Gomes, Cluster model study of methoxy radical adsorption on the Cu (111) surface, THEOCHEM, 463(1-2), 1999, pp. 163-168
Authors:
Gomes, JRB
Gomes, JANF
Illas, F
Citation: Jrb. Gomes et al., Methoxy radical reaction to formaldehyde on clean and hydroxy radical-covered copper(111) surfaces: a density functional theory study, SURF SCI, 443(3), 1999, pp. 165-176
Authors:
Gomes, JRB
Gomes, JANF
Citation: Jrb. Gomes et Janf. Gomes, Adsorption of the formate species on copper surfaces: a DFT study, SURF SCI, 432(3), 1999, pp. 279-290
Authors:
Ramos, MJ
Melo, A
Henriques, ES
Gomes, JANF
Reuter, N
Maigret, B
Floriano, WB
Nascimento, MAC
Citation: Mj. Ramos et al., Modeling enzyme-inhibitor interactions in serine proteases, INT J QUANT, 74(3), 1999, pp. 299-314