list of publications:

[books][pedagogic][talks][posters][thesis]

papers

35- Adsorption of Ar atoms on the relaxed defect-free TiO₂(110) surface
J. R. B. Gomes, J. P. Prates Ramalho, Phys. Rev. B., accepted for publication.

34- Gas-phase thermochemistry of chloropyridines [pdf]
José R. B. Gomes, Luisa M. P. F. Amaral, Manuel A. V. Ribeiro da Silva, Chem. Phys. Lett., 406 (2005) 154.

33- Gas-phase acidity of sulfonamides: implications for reactivity and prodrug design [pdf]
J. R. B. Gomes, P. Gomes, Tetrahedron, 61 (2005) 2705.

32- A DFT study on the thermodynamic properties of aminophenols [pdf]
José R. B. Gomes, Manuel A. V. Ribeiro da Silva, Int. J. Quant. Chem., 101 (2005) 860.

31- A DFT study of Co, Rh and Ir atoms deposited on the alpha-Al₂O₃(0001) surface [pdf]
N. Cruz-Hernández, A. Márquez, J. F. Sanz, J. R. B. Gomes, F.Illas, J. Phys. Chem. B, 108 (2004) 15671.

30- The thermochemistry of small organo-sulfur compounds from ab initio calculations [pdf]
José R. B. Gomes, Manuel A. V. Ribeiro da Silva, J. Phys. Chem. A, 108 (2004) 11684.

29- Onde param os electrões? Análise topológica da natureza das ligações intra e intermoleculares [pdf]
José R. B. Gomes, Bernard Silvi, Francesc Illas, QUÍMICA - Boletim da Sociedade Portuguesa de Química, #94 (2004) 41.

28- Thermochemistry of 2 - amino - 3 - quinoxalinecarbonitrile - 1,4 - dioxide. Evaluation of the mean dissociation enthalpy of the (N-O) bond [pdf]
Maria D. M. C. Ribeiro da Silva, José R. B. Gomes, Jorge M. Gonçalves, Emanuel A. Sousa, Siddharth Pandey, William E. Acree, Jr., Org. Biomol. Chem., 2 (2004) 2507.

27- Kinetics and mechanism of hydrolysis of N-acyloxymethyl derivatives of azeditin-2-one [pdf]
Emília Valente, José R. B. Gomes, Rui Moreira, Jim Iley, J. Org. Chem., 69 (2004) 3359.

26- Thermodynamic properties of quinoxaline-1,4-dioxide derivatives - A combined experimental and computational study [pdf]
Maria D. M. C. Ribeiro da Silva, José R. B. Gomes, Jorge M. Gonçalves, Emanuel A. Sousa, Siddharth Pandey and William E. Acree, Jr., J. Org. Chem., 69 (2004) 2785.

25- On the geometric structure of the (0001) hematite surface [pdf]
F. Alvarez-Ramírez, J. M. Martínez-Magadán, J. R. B. Gomes, F. Illas, Surf. Sci., 558 (2004) 4.

24- Topological analysis of the metal-support interaction: The case of Pd atoms on oxide surfaces [pdf]
José R. B. Gomes, Francesc Illas, Bernard Silvi, Chem. Phys. Lett., 388 (2004) 132.

23- Solvent and structural effects in the N-H bond homolytic dissociation energy [pdf]
José R. B. Gomes, Maria D. M. C. Ribeiro da Silva, Manuel A. V. Ribeiro da Silva, J. Phys. Chem. A, 108 (2004) 2119.

22- Theoretical study of bulk and surface oxygen and aluminium vacancies in corundum [pdf]
Javier Carrasco, José R. B. Gomes, Francesc Illas, Phys. Rev. B, 69 (2004) 064116.

21- Amino acids as selective sulfonamide acylating agents [pdf]
Paula Gomes, José R. B. Gomes, Manuela Rodrigues, Rui Moreira, Tetrahedron, 59 (2003) 7473.

20- Standard molar enthalpies of formaton, vapour pressures and enthalpies of sublimation of 2-chloro-4-nitroaniline and 2-chloro-5-nitroaniline [pdf]
Manuel A. V. Ribeiro da Silva, Luís M. S. S. Lima, Luísa M. P. F. Amaral, Ana I. M. C. L. Ferreira, José R. B. Gomes, J. Chem. Thermodynamics, 35 (2003) 1343.

19- Thermochemical and structural studies of Cu(II) and Ni(II) complexes with N,N- diethyl-N'- pivaloylthiourea [pdf]
Manuel A. V. Ribeiro da Silva, Maria D. M. C. Ribeiro da Silva, Luís C. M. Silva, José R. B. Gomes, Ana M. Damas, Frank Dietze, Eberhard Hoyer, Inorg. Chim. Acta, 356 (2003) 95.

18- Adsorption of small palladium clusters on the relaxed alpha-Al₂O₃(0001) surface [pdf]
J. R. B. Gomes, Z. Lodziana, F. Illas, J. Phys. Chem. B, 107 (2003) 6411.

17- Gas-phase thermodynamic properties of dichlorophenols from density functional theory calculations [pdf]
José R. B. Gomes, Manuel A. V. Ribeiro da Silva, J. Phy. Chem. A, 107 (2003) 869.

16- Density functional theory study on the structure of bis(1,2-diethyl-3-benzoyl-thioureato) copper(II). Planar or distorted tetrahedral CuS₂O₂ conformation? [pdf]
José R. B. Gomes, Manuel A. V. Ribeiro da Silva, Inorg. Chem. Commun., 6 (2003) 149.

15- Surface model and exchange-correlation functional effects on the description of Pd/alpha-Al₂O₃ (0001) [pdf]
J. R. B. Gomes, F. Illas, N. Cruz Hernández, J. F. Sanz, A. Wander, N. M. Harrison, J. Chem. Phys., 116 (2002) 1684.

14- The interaction of Pd with alpha-Al₂O₃(0001): A case study of modeling the metal-oxide interface on complex substrates [pdf]
J. R. B. Gomes, F. Illas, N. Cruz Hernández, A. Márquez, J. F. Sanz, Phys. Rev. B, 65 (2002) 125414.

13- The adsorption of nitromethane on the Au(111) surface [pdf]
J. R. B. Gomes, F. Illas, Int. J. Mol. Sci., 2 (2001) 211.

12- The Structural Relaxation of the alpha-Al₂O₃(0001) - An Investigation of Potential Errors [pdf]
J. R. B. Gomes, I. de P.R. Moreira, P. Reinhardt, A. Wander, B. G. Searle, N. M. Harrison, F. Illas, Chem. Phys. Lett., 341 (2001) 412.

11- First-principles study of the adsorption of formaldehyde on the clean and atomic oxygen covered Cu(111) surface [pdf]
J. R. B. Gomes, J. A. N. F. Gomes, F. Illas, J. Mol. Catal. A - Chem., 170 (2001) 187.

10- The adsorption of methyl nitrite on the Au (111) surface [pdf]
J. R. B. Gomes, F. Illas, Catal. Lett., 71 (2001) 31.

9- A DFT study of the methanol oxidation catalyzed by a copper surface [pdf]
J. R. B. Gomes, J. A. N. F. Gomes, Surf. Sci., 471 (2001) 59.

8- Aplicação da química teórica ao estudo de reacções catalíticas sobre superfícies
J. R. B. Gomes, J. A. N. F. Gomes, Proceedings of the XVII Simpósio Ibero-americano de Catálise (2001) C. [pdf]

7- Comparative study of geometry and bonding character for methoxy radical adsorption on noble metals [pdf]
J. R. B. Gomes, J. A. N. F. Gomes, J. Mol. Struct. (Theochem), 503 (2000) 189.

6- Adsorption of the formyl species on transition metal surfaces [pdf]
J. R. B. Gomes, J. A. N. F. Gomes, J. Electroanal. Chem., 483 (2000) 180.

5- A theoretical study of dioxymethylene, proposed as intermediate in the oxidation of formaldehyde to formate over copper [pdf]
J. R. B. Gomes, J. A. N. F. Gomes, Surf. Sci., 446 (2000) 283.

4- Methoxy radical reaction to formaldehyde on clean and hydroxy radical covered copper (111) surfaces: a DFT study [pdf]
J. R. B. Gomes, J. A. N. F. Gomes, F. Illas, Surf. Sci., 443 (1999) 165.

3- A DFT study of dioxymethylene adsorption on the copper (111) surface [pdf]
J. R. B. Gomes, J. A. N. F. Gomes, Electrochim. Acta, 45 (1999) 653.

2- Adsorption of the formate species on copper surfaces: a DFT study [pdf]
J. R. B. Gomes, J. A. N. F. Gomes, Surf. Sci., 432 (1999) 279.

1- Cluster model study of methoxy radical adsorption on the Cu (111) surface [pdf]
J. R. B. Gomes, J. A. N. F. Gomes, J. Mol. Struct. (Theochem), 463 (1999) 163.