list of publications

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

books

Elementary steps of catalytic processes on metallic and bimetallic surfaces [pdf]
Coauthored with Francesc Illas, Carme Sousa, Anna Clotet and Josep Manel Ricart.
Appeared in Theoretical Aspects of Heterogeneous Catalysis, Progress in Theoretical Chemistry and Physics: Vol. 8, Edited by M. A. Chaer-Nascimento, Kluwer Academic Publishers, Dordrecht, 2001.

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.

pedagogic publications

1- Termoquímica - Aulas práticas (disciplina de opção do 3º ano da Licenciatura em Química
Maria das Dores M. C. Ribeiro da Silva, Luís M. N. B. F. SantosJosé R. B. Gomes, Departamento de Química, Faculdade de Ciências da Universidade do Porto, Fevereiro de 2005.

talks

6th Mediterranean Conference on Calorimetry and Thermal Analysis, Porto, Portugal, July 2003.

6o Encontro Nacional da Divisão de Catálise, Évora, Portugal, Maio 2003

ESF PESC Exploratory Workshops - Nano-oxides: perspectives and applications of oxide-based ultrathin films and nanoparticles, Brixen, Italy, May 2003.

The Third International Workshop on Oxide Surfaces (IWOX-3), Sapporto, Japan, January 2003.

ESTAC 8, 8th European Symposium on Thermal Analysis and Calorimetry, Barcelona, Spain, August 2002.

5o Encontro Nacional da Divisão de Catálise, Leiria, Portugal, Maio 2001.

Departamento de Química da Universidade de Aveiro, Portugal, Abril de 2001.

XVII Simpósio Ibero-Americano de Catálise, Porto, July '00.

Euroconference on Modern Trends in Electrochemistry of Molecular Interfaces, Finland, September '99.

4o Encontro da Divisão de Catálise, Aveiro, May '99.

Encontro Luso-Galego de Química, Porto, Novembro de 1998.

CESCA, Barcelona, June '98.

TRACS/EPCC, Edinburgh, February '98.

Encontro Luso-Galego de Química, Porto, Novembro de 1996.

posters

13th International Congress on Thermal Analysis and Calorimetry and XXVI Conference AICAT-GICAT, Chia Laguna, Italy, September 2004.

XXX Congresso Internacional de Químicos Teóricos de Expressão Latina, Porto, Portugal, Setembro de 2004.

International Conference on Supramolecular Science & Technology, "Supramolecules: Design and Functionality on a Nanomolecular Scale", Prague, Czech Republic, September 2004.

10th International Conference on the Applications of Density Functional Theory in Chemistry and Physics, Brussels, Belgium, September 2003.

6o Encontro Nacional de Química-Física da Sociedade Portuguesa de Química, Lisbon, Portugal, September 2003.

6th Mediterranean Conference on Calorimetry and Thermal Analysis, Porto, Portugal, July 2003.

6th Mediterranean Conference on Calorimetry and Thermal Analysis, Porto, Portugal, July 2003.

6th Mediterranean Conference on Calorimetry and Thermal Analysis, Porto, Portugal, July 2003.

5o Encontro Nacional da Divisão de Catálise, Évora, Portugal, Maio 2003.

17th IUPAC Conference on Chemical Thermodynamics, Rostock, Germany, July-August 2002.

XXXVth International Conference on Coordination Chemistry, Heidelberg, Germany, July 2002.

Structure and Reactivity of Oxide Surfaces, Acquafredda di Maratea, Italy, June 2002.

XVIII Encontro Nacional da Sociedade Portuguesa de Química, Aveiro, Portugal, Março 2002.

5o Encontro Nacional de Química-Física, Faro, Portugal, Setembro 2001.

56th Annual Calorimetry Conference, Colorado Springs, USA, July-August 2001.

Euroconference on Molecular Mechanisms of Heterogeneous Catalysis, San Feliu de Guíxols, Spain, June 2001.

Catalysis from first principles (CECAM - PsiK workshops), Lyon, France, July 2000.

EUCO-CC3, 3rd European Conference on Computational Chemistry, Budapest, September '00.

WATOC '99, 5th World Congress of Theoretical Oriented Chemists, London, August '99.

Primeiras Jornadas do Requimte, Porto, Fevereiro de 1999.

XVI Encontro da Sociedade Portuguesa de Química, Guimarães, Setembro de 98.

50th ICCP Meeting, Porto, September '98.

7th Int. Conf. on Theoretical Aspects of Heterogeneous Catalysis (CAT-98), Cambridge, August '98.

Portucalensis - Conference on electrified interfaces, Póvoa do Varzim, July '98.

3o Encontro Nacional de Quimica-Fisica, Lisboa, 1997.

IX Simpósio Brasileiro de Química Teórica, Caxambu, BRASIL, Novembro de 1997.

EUCO-CC2, Lisbon, September '97.

3o Encontro da Divisão de Catálise, Lisboa, Maio de 1997.

Congreso Internacional de Quimicos Teoricos de Expresión Latina, Cáceres, ESPANHA, Setembro de 1996.

ph.d thesis

Title: Processos Químicos em Interfaces

Thesis Lecture

Ph. D. Thesis (portuguese version in .pdf)

Capa interior
Dedicatória
Agradecimentos
Prefácio
Abstract
Resumé
Índice geral
Índice de figuras
Índice de tabelas
Índice de abreviaturas
Capa do capítulo 1
Capítulo 1 - Catálise Heterogénea
Capa do capítulo 2
Capítulo 2 - Metodologia Teórica
Capa do capítulo 3
Capítulo 3 - Resultados
Capa do capítulo 4
Capítulo 4 - Conclusões
Capa dos apêndices
Apêndice A1
Apêndice A2
Apêndice A3
Apêndice A4
Apêndice A5