Physical Chemistry

Physical chemistry is the study of macroscopic, atomic, subatomic, and particulate phenomena in chemical systems in terms of physical laws and concepts.

José Gomes

Editorial Board Member of Physical Chemistry

Research Scientist, CICECO, Department of Chemistry, University of Aveiro, Portugal

Research Areas

Computational Chemistry

Education

2000Ph.DChemistry, University of Porto, Approved (maximum classification
1995Degree in ChemistryFaculty of Sciences, University of Porto

Experience

2007-presentFull time associate researcher (Inv. Auxiliar) at CICECO, Centre for Research in Ceramics & Composite Materials, University of Aveiro, Aveiro, Portugal
2001-2007Full time post-doctoral researcher at CIQ-UP, Centro de Investigacao em Quimica da Universidade do Porto, University of Porto, Porto, Portugal, Lecturer of an annual class devoted to the use of computational methods in applied chemistry
2000-2000Full time post-doctoral researcher at Department of Physical Chemistry, University of Barcelona, Barcelona, Spain

Academic Achievement

Vicente de Seabra medal (outstanding career in Portugal by fellow under 40 y.o., Portuguese Chemical Society Portugal)
BCSJ Award Article (Bulletin of the Chemical Society of Japan, December)
Teresa da Fonseca’s Award for the Best Student in Chemistry, Faculty of Sciences, University of Porto, Portugal
Mendonça Monteiro’s Award for the Best Student in Physical Chemistry, Faculty of Sciences, University of Porto, Portugal

Publications: Conferences/Workshops/Symposiums/Journals/Books

[1]  Size effects on water splitting by Pt nanoparticles J. L. C. Fajín, A. Bruix, M. N. D. S. Cordeiro, J. R. B. Gomes, F. Illas J. Catal., submitted for publication.
[2]  Catalytic reactions on model gold surfaces: effect of surface steps and of surface doping J. L. C. Fajín, M. N. D. S. Cordeiro, J. R. B. Gomes Catalysts, submitted for publication (catalysts-12122).
[3]  On the Interactions between Ionic Liquids and Amino Acids in Aqueous Solution: Molecular Dynamics Simulation Studies L. I. N Tomé, M. Jorge, J. R. B. Gomes, J. A. P. Coutinho J. Phys. Chem. B, submitted for publication (jp-2011-09625e).
[4]  Unveilling the mechanism of the NO reduction with CO on gold based catalysts J. L. C. Fajín, M. N. D. S. Cordeiro, J. R. B. Gomes J. Catal., submitted for publication (JCAT-11-631).
[5]  Ionic and Radical Adsorption on the Au(hkl) surfaces: a DFT Study A. M. Pessoa, J. L. C. Fajin, J. R. B. Gomes, M. N. D. S. Cordeiro Surf. Sci., in press, DOI:10.1016/j.susc.2011.08.023.
[6]  Synthesis and thermochemical study of quinoxaline-N-oxides: Enthalpies of dissociation of the N-O bond M. L. F. Viveiros, V. L. S. Freitas, N. Vale, J. R. B. Gomes, P. Gomes, M. D. M. C. Ribeiro da Silva J. Phys. Org. Chem., in press, DOI:10.1002/poc.1932.
[7]  Predicting Solvation Energies of Alkyl-aromatics Using Molecular Simulation and Thermodynamic Integration N. M. Garrido, M. Jorge, A. J. Queimada, J. R. B. Gomes, I. G. Economou, E. A. Macedo Phys. Chem. Chem. Phys., 13 (2011) 17384.
[8]  Molecular docking and 3D-quantitative structure activity relationship analyses of peptidyl vinyl sulfones: Plasmodium Falciparum cysteine proteases inhibitors Cátia Teixeira, José R. B. Gomes, Thierry Couesnon, Paula Gomes J. Comput. Aided Mol. Des., 25 (2011) 763.
[9]  On the theoretical understanding of the unexpected O2 activation by nanoporous gold J. L. C. Fajín, M. N. D. S. Cordeiro, J. R. B. Gomes Chem. Comm., 47 (2011) 8403.
[10]  Controlled release of NO by microporous titanosilicate ETS-4 for therapeutic applications M. L. Pinto, J. Rocha, J. R. B. Gomes, J. Pires J. Am. Chem. Soc., 133 (2011) 6396.
[11]  Falcipains, Plasmodium falciparum cysteine proteases as key drug targets against malaria Cátia Teixeira, José R. B. Gomes, Paula Gomes Curr. Med. Chem., 18 (2011) 1555.
[12]  Viral surface glycoproteins, gp120 and gp41, as potential drug targets against HIV-1: brief overview one quarter of a century past the approval of zidovudine, the very first anti-retroviral drug C. Teixeira, J. R. B. Gomes, F. Barbault, P. Gomes, F. Maurel Eur. J. Med. Chem., 46 (2011) 979.
[13]  DFT study on the NO oxidation on a flat gold surface model José L.C. Fajín, M. Natália D.S. Cordeiro, José R.B. Gomes Chem. Phys. Lett. 503 (2011) 129.
[14]  Thermochemistry of TM(II) complexes (TM=Ni, Cu and Zn) and their ligands from DFT calculations J. R. B. Gomes, M. A. V. Ribeiro da Silva Curr. Phys. Chem., 1 (2011) 55.
[15]  Towards and understanding of the aqueous solubility of amino acids in the presence of salts: A molecular dynamics simulation study L. I. N. Tomé, M. Jorge, J. R. B. Gomes, J. A. P. Coutinho J. Phys. Chem. B, 114 (2010) 16450.
[16]  Experimental and computational studies on the structural and thermodynamic properties of two sulfur heterocyclic keto compounds V. L. S. Freitas, J. R. B. Gomes, L. Gales, A. M. Damas, M. D. M. C. Ribeiro da Silva J. Chem. Eng. Data, 55 (2010) 5009.
[17]  Descriptors controlling the catalytic activity of metallic surfaces towards water splitting J. L. C. Fajín, M. N. D. S. Cordeiro, F. Illas, J. R. B. Gomes J. Catal., 276 (2010) 92.
[18]  Energetic effects of ether and ketone functional groups in 9,10-dihydroanthracene compound Vera L. S. Freitas, J. R. B. Gomes, Maria das Dores M. C. Ribeiro da Silva J. Chem. Thermodyn., 42 (2010) 1248.
[19]  DFT study on the reaction of NO oxidation on a stepped gold surface J. L. C. Fajín, M. N. D. S. Cordeiro, J. R. B. Gomes Appl. Catal. A, 379 (2010) 111.
[20]  M0x hybrid meta GGA density functional study of CO and NO adsorption on Ni-doped MgO(100) R. Valero, J. R. B. Gomes, D. G. Truhlar, F. Illas J. Chem. Phys., 132 (2010) 104701.
[21]  Adsorption of Xe atoms on the TiO2(110) surface: a density functional study J. R. B. Gomes, J. P. Prates Ramalho, F. Illas Surf. Sci., 604 (2010) 428.
[22]  Water dissociation on the Au(321) stepped surface: A DFT study J. L. C. Fajín, M. N. D. S. Cordeiro, J. R. B. Gomes J. Mol. Struct. Theochem, 946 (2010) 51.
[23]  Cluster and periodic DFT calculations on the adsorption of hydroxyl on the Au(hkl) surfaces A. M. Pessoa, J. L. C. Fajín, J. R. B. Gomes, M. N. D. S. Cordeiro J. Mol. Struct. Theochem, 946 (2010) 43.
[24]  A computational study on the thermochemistry of methylbenzo-and methyldibenzo-thiophenes FCT::SIG Curriculum Vitae Page 5 of 15 http://www.fct.mctes.pt/fctsig/cv/presentation.en/overview.aspx 25-10-2011 V. L. S. Freitas, M. D. M. C. Ribeiro da Silva, J. R. B. Gomes J. Mol. Struct. Theochem, 946 (2010) 20.
[25]  Molecular energetics of 4-methylbenzothiophene: An experimental study V. L. S. Freitas, M. D. M. C. Ribeiro da Silva, J. R. B. Gomes J. Chem. Thermodynamics, 42 (2010) 251.
[26]  Energetic studies and phase diagram of thioxanthene V. L. S. Freitas, M. J. S. Monte, L. M. N. B. F. Santos, J. R. B. Gomes, M. D. M. C. Ribeiro da Silva J. Phys. Chem. A, 113 (2009) 12988.
[27]  Influence of step sites in the molecular mechanism of the water gas shift reaction catalyzed by copper J. L. C. Fajín, M. N. D. S. Cordeiro, F. Illas, J. R. B. Gomes J. Catal., 268 (2009) 131.
[28]  Thermochemistry of Bithiophenes and Thienyl Radicals. A Calorimetric and Computational Study M. A. V. Ribeiro da Silva, A. F. L. O. M. Santos, J. R. B. Gomes, M. V. Roux, M. Temprado, P. Jiménez, R. Notario J. Phys. Chem. A, 113 (2009) 11042.
[29]  Revisiting dibenzothiophene thermochemical data: Experimental and computational studies V. L. S. Freitas, J. R. B. Gomes, M. D. M. C. Ribeiro da Silva J. Chem. Thermodynamics, 41 (2009) 1199.
[30]  Combined experimental and computational study of the energetics of methylindoles M. A. V. Ribeiro da Silva, J. I. T. A. Cabral, J. R. B. Gomes J. Chem. Thermodynamics, 41 (2009) 1193.
[31]  Effect of the exchange-correlation potential and of surface relaxation on the description of the H2O dissociation on Cu(111) J. L. C. Fajín, F. Illas, J. R. B. Gomes J. Chem. Phys., 130 (2009) 224702.
[32]  Energetic studies of two oxygen eterocyclic compounds: xanthone and tetrahydro-gamma-pyrone V. L. S. Freitas, J. R. B. Gomes, M. D. M. C. Ribeiro da Silva J. Thermal. Anal. Calor., 97 (2009) 827.
[33]  The role of pre-adsorbed atomic hydrogen in the NO dissociation on a zigzag stepped gold surface: A DFT study J. L. C. Fajín, M. N. D. S. Cordeiro, J. R. B. Gomes J. Phys. Chem. C, 113 (2009) 8864.
[34]  2-and 3-Acetylpyrroles: A Combined Calorimetric and Computational Study M. A. V. Ribeiro da Silva, A. F. L. O. M. Santos, J. R. B. Gomes J. Phys. Chem. A, 113 (2009) 3630.
[35]  Theoretical study on the stability of formylphenol and formylaniline compounds and corresponding radicals: O-H or N-H vs C-H bond dissociation José R. B. Gomes J. Phys. Chem. A, 113 (2009) 1628.
[36]  Molecular Dynamics Simulation of the Early Stages of the Synthesis of Periodic Mesoporous Silica M. Jorge, J. R. B. Gomes, M. N. D. S. Cordeiro, N. A. Seaton J. Phys. Chem. B, 113 (2009) 708.
[37]  Resolution enhancement method to probe 1H-1H proximities in hydrogen-bonding networks in solids: employing 2D 1H-1H double-quantum CRAMPS NMR at very-fast MAS L. Mafra, J. Trebosc, J. R. B. Gomes, J. Rocha, J.-P. Amoreux J. Magnet. Res., 196 (2009) 88.
[38]  The enthalpies of dissociation of the N-O bonds in two quinoxaline derivatives José R. B. Gomes, André R. Monteiro, Bruno B. Campos, Paula Gomes, Maria D. M. C. Ribeiro da Silva J. Phys. Org. Chem., 22 (2009) 17.
[39]  Good performance of the M06 family of hybrid meta GGA density functionals on a difficult case: CO adsorption on MgO(001) R. Valero, J. R. B. Gomes, D. G. Truhlar, F. Illas J. Chem. Phys., 129 (2008) 124710.
[40]  A DFT study of the CO oxidation on the Au(321) surface José L. C. Fajín, M. Natália D. S. Cordeiro, José R. B. Gomes J. Phys. Chem. C., 112 (2008) 17291.
[41]  Experimental and Computational Study on the Molecular Energetics of Indoline and Indole M. A. V. Ribeiro da Silva, J. I. T. A. Cabral, J. R. B. Gomes J. Phys. Chem. A, 112 (2008) 12263.
[42]  Standard molar enthalpies of formation of 2-, 3-, and 4-cyanobenzoic acid Manuel A. V. Ribeiro da Silva, Luísa M. P. F. Amaral, Cristina R. P. Boaventura, José R. B. Gomes J. Chem. Thermodynamics, 40 (2008) 1226.
[43]  Molecular Structure and Energetics of Anionic Silicate Precursors in Zeolite and Mesoporous Silica Synthesis José R. B. Gomes, M. Natália D. S. Cordeiro, Miguel Jorge Geochim. Cosmochim. Acta, 72 (2008) 4421.
[44]  Standard Molar Enthalpies of Formation of Dimethylbenzophenones José R. B. Gomes, Luísa M. P. F. Amaral, Manuel A. V. Ribeiro da Silva J. Phys. Org. Chem., 21 (2008) 365.
[45]  DFT study of the Au(321) surface reconstruction by consecutive deposition of oxygen atoms José L. C. Fajín, M. Natália D. S. Cordeiro, J. R. B. Gomes Surf. Sci., 602 (2008) 424.
[46]  Azomethane decomposition catalyzed by Pt(111): An example of anti Broensted-Evans-Polanyi behavior J. R. B. Gomes, Josep M. Bofill, Francesc Illas J. Phys. Chem. C, 112 (2008) 1072.
[47]  Combined experimental and computational thermochemistry of isomers of chloronitroanilines M. A. V. Ribeiro da Silva, L. M. S. S. Lima, A. R. G. Moreno, A. I. M. C. L. Ferreira, J. R. B. Gomes J. Chem. Thermodynamics, 40 (2008) 155.
[48]  Molecular simulation of silica/surfactant self-assembly in the synthesis of periodic mesoporous silicas FCT::SIG Curriculum Vitae Page 6 of 15 http://www.fct.mctes.pt/fctsig/cv/presentation.en/overview.aspx 25-10-2011 Miguel Jorge, J. R. B. Gomes, M. Natália D. S. Cordeiro, Nigel A. Seaton J. Am. Chem. Soc., 129 (2007) 15414.
[49]  Experimental and computational studies on the molecular energetics of chlorobenzophenones Manuel A. V. Ribeiro da Silva, Luísa M. P. F. Amaral, J. R. B. Gomes J. Phys. Chem. B, 111 (2007) 13033.
[50]  Oxidation of the Au(321) surface by adsorption of atomic or molecular oxygen: A DFT study J. L. C. Fajín, M. N. D. S. Cordeiro, J. R. B. Gomes J. Phys. Chem. C, 111 (2007) 17311.
[51]  The molecular energetics of cytosine revisited: A joint computational and experimental study J. R. B. Gomes, M. D. M. C. Ribeiro da Silva, V. L. S. Freitas, M. A. V. Ribeiro da Silva J. Phys. Chem. A, 111 (2007) 7237.
[52]  Experimental thermochemical study of 6-chloro-2,3-dimethylquinoxaline 1,4-dioxide and DFT evaluation of the N-O bond enthalpies in related haloquinoxalines J. R. B. Gomes, M. A. A. Vieira, D. M. Stovall, W. E. Acree Jr., M. D. M. C. Ribeiro da Silva Bull. Chem. Soc. Jpn., 80 (2007) 1770.
[53]  Unanticipated stereoselectivity in the reaction of primaquine alpha-aminoamides with substituted benzaldehydes: computational and experimental study R. Ferraz,J. R. B. Gomes, E. de Oliveira, R. Moreira, P. Gomes J. Org. Chem., 72 (2007) 4189.
[54]  Experimental and Computational Study of the Thermochemistry of the Fluoromethylaniline Isomers Manuel A. V. Ribeiro da Silva, Ana I. M. C. L. Ferreira, José R. B. Gomes J. Phys. Chem. B, 111 (2007) 6444.
[55]  Energetic and structural characterization of 2-R-3-methylquinoxaline-1,4-dioxides (R=benzoyl or tertbutoxycarbonyl): experimental and computational studies J. R. B. Gomes, E. A. Sousa, J. M. Gonçalves, L. Gales, A. M. Damas, P. Gomes, S. Pandey, W. E. Acree, Jr., M. D. M. C. Ribeiro da Silva J. Phys. Org. Chem., 20 (2007) 491.
[56]  Exploring the molecular mechanisms of reactions at surfaces F. Illas, K. Neyman, J. R. B. Gomes, S. Gonzalez, D. Torres Russ. J. Phys. Chem. (invited review), 1 (2007) 292.
[57]  Thermochemical studies on 3-methylquinoxaline-2-carboxamide 1,4-dioxide derivatives: enthalpies of formation and of (N-O) bond dissociation José R. B. Gomes, Emanuel A. Sousa, Paula Gomes, Nuno Vale, Jorge M. Gonçalves, Siddharth Pandey, William E. Acree, Jr., and Maria D. M. C. Ribeiro da Silva J. Phys. Chem. B, 111 (2007) 2075.
[58]  Combined Experimental and Computational Study of the Thermochemistry of the Fluoroaniline Isomers Manuel A. V. Ribeiro da Silva, Ana I. M. C. L. Ferreira, José R. B. Gomes J. Phys. Chem. B, 111 (2007) 2052.
[59]  Gas-phase enthalpies of formation of tri-, tetra-and pentachloroanilines: Combined DFT and xperimental study Manuel A. V. Ribeiro da Silva, Luísa M. P. F. Amaral, José R. B. Gomes Pol. J. Chem. (invited paper), 81 (2007) 865.
[60]  Standard Molar Enthalpies of Formation of Methylbenzophenones Manuel A. V. Ribeiro da Silva, Luísa M. P. F. Amaral, Filipa C. R. Guedes, José R. B. Gomes J. Phys. Org. Chem., 19 (2006) 689.
[61]  Comparative Computational and Experimental Study on the Thermochemistry of the Chloropyrimidines Manuel A. V. Ribeiro da Silva, Luísa M. P. F. Amaral, José R. B. Gomes J. Phys. Chem. B, 111 (2007) 792.
[62]  The thermodynamics of the isomerization of cyanophenol and cyanothiophenol compounds José R. B. Gomes, Manuel A. V. Ribeiro da Silva Struct. Chem., 18 (2007) 15.
[63]  Quinoxaline-1,4-dioxide: substituent effects on the N-O bond dissociation enthalpy José R. B. Gomes, Maria D. M. C. Ribeiro da Silva and Manuel A. V. Ribeiro da Silva Chem. Phys. Lett., 429 (2006) 18.
[64]  Gas-phase enthalpies of formation of the fluorobenzene family and their dewar isomers from ab initio calculations José R. B. Gomes and Manuel A. V. Ribeiro da Silva J. Mol. Struct. Theochem, 778 (2006) 77.
[65]  Computational study on the O-H bond dissociation enthalpies in the enolic and ketonic forms of betadiketones: their influence on metal-ligand bond enthalpies José R. B. Gomes and Manuel A. V. Ribeiro da Silva J. Phys. Chem. A, 110 (2006) 13948.
[66]  Experimental and Computational Study on the Thermochemistry of Bromoanilines Manuel A. V. Ribeiro da Silva, Ana I. M. C. L. Ferreira, José R. B. Gomes Bull. Chem. Soc. Jpn., 79 (2006) 1852. BCSJ Award Article from the Chemical Society of Japan.
[67]  Experimental and Computational Investigation of the Thermochemistry of the Six Isomers of Dichloroaniline Manuel A. V. Ribeiro da Silva, Luísa M. P. F. Amaral and José R. B. Gomes J. Phys. Chem. A, 110 (2006) 9301.
[68]  Unexpected stability of imidazolidin-4-one derivatives of primaquine: scope and limitations of imidazolidin-4-ones as prodrugs. Paula Chambel,Rita Capela, Francisca Lopes, Jim Iley, José Morais, Luís Gouveia, José R. B. Gomes, Paula Gomes, Rui Moreira Tetrahedron, 98 (2006) 9883.
[69]  Experimental and Computational Study on the Thermochemistry of the Isomers of Iodoaniline and Diiodoaniline Manuel A. V. Ribeiro da Silva, Ana I. M. C. L. Ferreira, José R. B. Gomes Chem. Phys. Lett., 422 (2006) 565.
[70]  Combined Experimental and Computational Study of the Thermochemistry of Methylpiperidines Manuel A. V. Ribeiro da Silva , Joana I. T. A. Cabral, Paula Gomes, José R. B. Gomes FCT::SIG Curriculum Vitae Page 7 of 15 http://www.fct.mctes.pt/fctsig/cv/presentation.en/overview.aspx 25-10-2011 J. Org. Chem., 71 (2006) 3677.
[71]  Experimental and computational study on the thermochemistry of ethylpiperidines Manuel A. V. Ribeiro da Silva, Joana I. T. A. Cabral, José R. B. Gomes J. Chem. Thermodynamics, 38 (2006) 1072.
[72]  Thermochemistry of nitronaphthalenes and nitroanthracenes Manuel A. V. Ribeiro da Silva, Luísa M. P. F. Amaral, Ana Filipa L. O. M. Santos, José R. B. Gomes J. Chem. Thermodynamics, 38 (2006) 748.
[73]  A computational study on the enhanced stabilization of aminophenol derivatives by internal hydrogen bonding J. R. B. Gomes, M. A. V. Ribeiro da Silva Chem. Phys., 324 (2006) 600.
[74]  Thermochemistry of some alkylsubstituted anthracenes M. A. V. Ribeiro da Silva, Luísa M. P. F. Amaral, Ana Filipa L. O. M. Santos, J. R. B. Gomes J. Chem. Thermodynamics, 38 (2006) 367.
[75]  Energetics of the N-O bonds in 2-hydroxyphenazine-di-N-oxide J. R. B. Gomes, E. A. Sousa, J. M. Gonçalves, M. J. S. Monte, P. Gomes, S. Pandey, W. E. Acree, Jr., M. D. M. C. Ribeiro da Silva J. Phys. Chem. B, 109 (2005) 16188.
[76]  Experimental and computational investigation on the energetics of the three isomers of monochloroaniline M. A. V. Ribeiro da Silva, J. R. B. Gomes, A. I. M. C. L. Ferreira J. Phys. Chem. B, 109 (2005) 13356.
[77]  Adsorption of Ar atoms on the relaxed and defect-free TiO2(110) surface J. R. B. Gomes, J. P. Prates Ramalho Phys. Rev. B, 71 (2005) 235421. Paper selected for the Virtual Journal of Nanoscale Science & Technology, vol. 12, iss. 2, July 11, 2005, American Institute of Physics.
[78]  Gas-phase thermochemistry of chloropyridines J. R. B. Gomes, L. M. P. F. Amaral, M. A. V. Ribeiro da Silva Chem. Phys. Lett., 406 (2005) 154.
[79]  Gas-phase acidity of sulfonamides: implications for reactivity and prodrug design J. R. B. Gomes, P. Gomes Tetrahedron, 61 (2005) 2705.
[80]  A DFT study on the thermodynamic properties of aminophenols J. R. B. Gomes, M. A. V. Ribeiro da Silva Int. J. Quant. Chem., 101 (2005) 860.
[81]  The thermochemistry of small organo-sulfur compounds from ab initio calculations J. R. B. Gomes, M. A. V. Ribeiro da Silva J. Phys. Chem. A, 108 (2004) 11684.
[82]  Thermochemistry of 2-amino-3-quinoxalinecarbonitrile-1,4-dioxide. Evaluation of the mean dissociation enthalpy of the (N-O) bond M. D. M. C. Ribeiro da Silva, J. R. B. Gomes, J. M. Gonçalves, E. A. Sousa, S. Pandey, W. E. Acree, Jr. Org. Biomol. Chem, 2 (2004) 2507.
[83]  A DFT study of Co, Rh and Ir atoms deposited on the alpha-Al2O3 (0001) surface N. Cruz Hernández, A. Márquez, J. F. Sanz, J. R. B. Gomes, F. Illas J. Phys. Chem. B, 108 (2004) 15671.
[84]  Kinetics and mechanism of hydrolysis of N-acyloxymethyl derivatives of azeditine-2-one E. Valente, José R. B. Gomes, R. Moreira, J. Iley J. Org. Chem., 69 (2004) 3359.
[85]  Thermodynamic properties of quinoxaline-1,4-dioxide derivatives-A combined experimental and computational study Maria D. M. C. Ribeiro da Silva, José R. B. Gomes, Jorge M. Gonçalves, Emanuel A. Sousa, Siddharth Pandey, William E. Acree, Jr. J. Org. Chem., 69 (2004) 2785.
[86]  On the geometric structure of the (0001) hematite surface F. Alvarez-Ramírez, J. M. Martínez-Magadán, José R. B. Gomes, Francesc Illas Surf. Sci., 558 (2004) 4.
[87]  Topological analysis of the metal-support interaction: The case of Pd atoms on alpha-Al2O3 (0001) José R. B. Gomes, Francesc Illas, Bernard Silvi Chem. Phys. Lett., 388 (2004) 132.
[88]  Solvent and Structural Effects in the N-H Bond Homolytic Dissociation Energy J. R. B. Gomes, M. D. M. C. Ribeiro da Silva, M. A. V. Ribeiro da Silva J. Phys. Chem. A, 108 (2004) 2119.
[89]  Theoretical study of bulk and surface oxygen and aluminium vacancies in corundum Javier Carrasco, José R. B. Gomes, Francesc Illas Phys. Rev. B, 69 (2004) 064116.
[90]  Amino acids as selective sulfonamide acylating agents Paula Gomes, J. R. B. Gomes, Manuela Rodrigues, Rui Moreira Tetrahedron, 59 (2003) 7473.
[91]  Standard molar enthalpies of formation, vapour pressures, and enthalpies of sublimation of 2-chloro-4-nitroaniline and 2-chloro-5-nitroaniline M. A. V. Ribeiro da Silva, L. M. Spencer S. Lima, L. M. P. F. Amaral, A. I. M. C. L. Ferreira, J. R. B. Gomes J. Chem. Thermodynam., 35 (2003) 1343.
[92]  Thermochemical and crystallographic (structural) studies of Cu(II) and Ni(II) complexes with N,N-diethyl-N'-pivaloylthiourea. M. A. V. Ribeiro da Silva, M. D. M. C. Ribeiro da Silva, L. C. M. Silva, J. R. B. Gomes, A. M. Damas, F. Dietze, E. Hoyer Inorg. Chim. Acta, 356 (2003) 95.
[93]  Density functional theory study on the structure of bis(1,1-diethyl-3-benzoyl-thioureato) copper(II). Planar or distorted tetrahedral CuS2O2 conformation? J. R. B. Gomes, M. A. V. Ribeiro da Silva FCT::SIG Curriculum Vitae Page 8 of 15 http://www.fct.mctes.pt/fctsig/cv/presentation.en/overview.aspx 25-10-2011 Inorg. Chem. Comm., 6 (2003) 149.
[94]  Gas-phase thermodynamic properties of dichlorophenols determines from density functional theory calculations J. R. B. Gomes, M. A. V. Ribeiro da Silva J. Phys. Chem. A, 107 (2003) 869.
[95]  Adsorption of small palladium clusters on the relaxed alpha-Al2O3(0001) surface J. R. B. Gomes, Z. Lodziana, F. Illas J. Phys. Chem. B, 107 (2003) 6411. 14.-Surface model and exchange-correlation functional effects on the description of Pd/alpha-Al2O3(0001) J. R. B. Gomes, F. Illas, N. Cruz Hernández, J. F. Sanz, A. Wander, N. M. Harrison J. Chem. Phys., 116 (2002) 1684. Paper selected for Catalysts & Catalysed Reactions, issue 4, 2002, #873, Royal Society of Chemistry.
[96]  The Interaction of Pd with alpha-Al2O3 (0001): A Case Study of Modeling the Metal-Oxide Interface on Complex Substrates J. R. B. Gomes, F. Illas, N. Cruz Hernández, A. Márquez, J. F. Sanz Phys. Rev. B, 65 (2002) 125414. 12.-The adsorption of nitromethane on the Au (111) surface J. R. B. Gomes, F. Illas Int. J. Molec. Sciences, 2 (2001) 211.
[97]  The Structural Relaxation of the alpha-Al2O3 (0001)-An investigation of Potential Errors 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.
[98]  First-principles study of the adsorption of formaldehyde on the clean and atomic oxygen covered Cu(111) surface J. R. B. Gomes, J. A. N. F. Gomes, F. Illas J. Molec. Catal. A, 170 (2001) 187.
[99]  Adsorption of Methyl Nitrite on the Au (111) surface J. R. B. Gomes, F. Illas Catal. Lett., 71 (2001) 31.
[100]  A DFT Study of the Methanol Oxidation Catalyzed by a Copper Surface J. R. B. Gomes, J. A. N. F. Gomes Surf. Sci., 471 (2001) 59.
[101]  Adsorption of the formyl species on transition metal surfaces J. R. B. Gomes, J. A. N. F. Gomes J. of Electroanal. Chem., 483 (2000) 180.
[102]  A theoretical study of dioxymethylene, proposed as intermediate in the oxidation of formaldehyde to formate over copper J. R. B. Gomes, J. A. N. F. Gomes Surf. Sci., 446 (2000) 283.
[103]  Comparative study of geometry and bonding character for methoxy radical adsorption on noble metals J. R. B. Gomes, J. A. N. F. Gomes J. Molec. Struct. THEOCHEM, 503 (2000) 189
[104]  Methoxy radical reaction to formaldehyde on clean and hydroxy radical covered copper (111) surfaces: a DFT study J. R. B. Gomes, J. A. N. F. Gomes, F. Illas Surf. Sci., 443 (1999) 165
[105]  Adsorption of the formate species on copper surfaces: a DFT study J. R. B. Gomes, J. A. N. F. Gomes Surf. Sci., 432 (1999) 279
[106]  A DFT study of dioxymethylene adsorption on the copper (111) surface J. R. B. Gomes, J. A. N. F. Gomes Eletrochimica Acta, 45 (1999) 653
[107]  Cluster model study of methoxy radical adsorption on the Cu (111) surface J. R. B. Gomes, J. A. N. F. Gomes J. Molec. Struct. THEOCHEM, 463 (1999) 163