Special issue

1- Special issue: Achievements and Challenges of Computational Chemistry in Portugal: Selection of Papers Presented at the Portuguese Society Conference of Physical Chemistry, Aveiro, Portugal, June 15-16, 2009 J. R. B. Gomes, F. Illas (Volume Editors) J. Mol. Struct. - Theochem, Volume 946, Issues 1-3, Pages 1-138 (30 April 2010).



Book chapters

4- Computational studies of reactions on solid catalysts: The O2 dissociation J. L. C. Fajín, José R. B. Gomes in, Recent Research Developments in Surface Science, Vol.2, pp 121-161, Ed.: Shankar G. Pandalai, Transworld Research Network, Kerala, India. ISBN: 978-81-7895-598-8.

3- Density Functional Treatment of Interactions and Chemical Reactions at Interfaces José R. B. Gomes, J. L. C. Fajín, M. N. D. S. Cordeiro, C. Teixeira, P. Gomes, R. S. Pillai, G. Novell-Leruth, J. Toda, M. Jorge in, Density Functional Theory: Principles, Applications and Analysis, Ed.: Joseph Morin and Jean Marie Pelletier, Nova Science Publishers, Inc., New York, 2013. ISBN: 978-1-62417-954-9 (Hardcover); 978-1-62417-955-6 (ebook).

2- DFT calculations on the reactivity and structure of oxide surfaces J. R. B. Gomes, F. Illas in Science and Supercomputing in Europe, report 2004, eds. S. Bassini,G. Erbacci, Casalecchio di Reno, July 2005, pág. 79.

1- Elementary steps of catalytic processes on metallic and bimetallic surfaces F. Illas, C. Sousa, J. R. B. Gomes, A. Clotet, J. M. Ricart in Theoretical Aspects of Heterogeneous Catalysis, Progress in Theoretical Chemistry and Physics: Vol. 8, Ed. M. A. Chaer-Nascimento, Kluwer Academic Publishers, Dordrecht, 2001, pág. 149.



Papers in international scientific periodicals with referees

134- Dibenzofuran and methyldibenzofuran derivatives: Assessment of thermochenical data V. L. S. Freitas, José R. B. Gomes, M. D. M. C. Ribeiro da Silva Struct. Chem., 24 (2013) 1923.

133- Water adsorption on a copper formate paddlewheel model of CuBTC: A comparative MP2 and DFT study J. Toda, M. Fischer, M. Jorge, José R. B. Gomes Chem. Phys. Lett., 587 (2013) 7. EDITOR'S CHOICE

132- Toward the discovery of inhibitors of babesipain-1, a Babesia Bigemina cysteine protease: in vitro evaluation, homology modeling and molecular docking studies B. Pérez, S. Antunes, L. M. Gonçalves, A. Domingos, José R. B. Gomes, P. Gomes, C. Teixeira J. Comp.-Aided Mol. Des., 27 (2013) 823.

131- Efeitos Energético-estruturais em Compostos Heteropolicíclicos com Oxigénio ou Enxofre V. L. S. Freitas, José R. B. Gomes, M. D. M. C. Ribeiro da Silva Química Nova, 36 (2013) 840.

130- DFT study on the reaction of O2 dissociation catalyzed by gold surfaces doped with transition metal atoms J. L. C. Fajín, M. N. D. S. Cordeiro, José R. B. Gomes Appl. Catal. A: Gen., 458 (2013) 90.

129- Universal model for accurate calculation of tracer diffusion coefficients in gas, liquid and supercritical systems P. F. Lito, A. L. Magalhães, José R. B. Gomes, C. M. Silva J. Chromatography A, 1290 (2013) 1.

128- Accounting for Van der Waals Interactions Between Adsorbates and Surfaces in Density Functional Theory Based Calculations: Selected Examples J. P. Prates-Ramalho, José R. B. Gomes, F. Illas RSC Adv., 3 (2013) 13085.

127- DFT Study of the Adsorption of D-(L-)Cysteine on Flat and Chiral Stepped Gold Surfaces J. L. C. Fajín, José R. B. Gomes, M. N. D. S. Cordeiro Langmuir, 29 (2013) 8856.

126- Salting-In with a Salting-Out Agent: Explaining the Cation Specific Effects on the Aqueous Solubility of Amino Acids L. Tomé, S. Pinho, M. Jorge, José R. B. Gomes, J. A. P. Coutinho J. Phys. Chem. B, 117 (2013) 6116.

125- Role of the Organic Linker in the Early Stages of the Templated Synthesis of Mesoporous Organosilicas R. Futamura, M. Jorge, José R. B. Gomes Phys. Chem. Chem. Phys., 15 (2013) 6166.

124- Modeling Self-Assembly of Silica/Surfactant Mesostructures in the Templated Synthesis of Nanoporous Solids G. Pérez-Sánchez, José R. B. Gomes, M. Jorge Langmuir, 29 (2013) 2387.

123- A DFT study of the NO Dissociation on Gold Surfaces Doped with Transition Metals José L. C. Fajín, M. Natália D. S. Cordeiro, José R. B. Gomes J. Chem. Phys., 138 (2013) 074701.

122- N-cinnamoylated chloroquine analogues as dual-stage antimalarial leads B. Pérez, C. Teixeira, I. Albuquerque, J. Gut, P. Rosenthal, José R. B. Gomes, M. Prudêncio, P. Gomes J. Med. Chem., 56 (2013) 556.

121- Structures and Energetics of Organosilanes in the Gaseous Phase: A Computational Study R. Futamura, M. Jorge, José R. B. Gomes Theor. Chem. Acc., 132 (2013) 1323.

120- Development of Plasmodium falciparum Protease Inhibitors in the Past Decade (2002-2012) B. Pérez, C. Teixeira, José R. B. Gomes, P. Gomes Curr. Med. Chem., 20 (2013) 3049.

119- A computational study on the energetic and reactivity of some xanthenes and thioxanthene derivatives V. L. S. Freitas, José R. B. Gomes, M. D. M. C. Ribeiro da Silva Struct. Chem., 24 (2013) 661.

118- Bifunctional lanthanide mixed cyano-bridged coordination polymers Ln0.5Ln'0.5(H2O)5[W(CN)8] (Ln and Ln' = Eu, Tb, Gd, Sm) E. Chelebaeva, J. Long, J.Larionova, Y. Guari, R. A. S. Ferreira, L. D. Carlos, José R. B. Gomes, F. A. Almeida Paz, A. Trifonov, C. Guérin Inorg. Chem., 51 (2012) 9005.

117- Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticles J. L. C. Fajín, A. Bruix, M. N. D. S. Cordeiro, José R. B. Gomes, F. Illas J. Chem. Phys., 137 (2012) 034701.

116- Cinnamic Acid/Chloroquinoline Conjugates as Potent Agents against Chloroquine-Resistant Plasmodium falciparum B. C. Pérez, C. Teixeira, J. Gut, P. J. Rosenthal, José R. B. Gomes, P. Gomes ChemMedChem, 7 (2012) 1537 plus back cover. BACK COVER ARTICLE

115- Combining Multinuclear High-Resolution Solid-State MAS NMR and Computational Methods for Resonance Assignment of Glutathione Tripeptide M. Sardo, R. Siegel, S. M. Santos, J. Rocha, José R. B. Gomes, L. Mafra J. Phys. Chem. A, 116 (2012) 6711.

114- Novel cinnamic acid/4-aminoquinoline conjugates bearing non-proteinogenic amino acids: towards the development of potential dual action antimalarials B. C. Pérez, C. Teixeira, J. Gut, P. J. Rosenthal, José R. B. Gomes, P. Gomes Eur. J. Med. Chem., 54 (2012) 887.

113- Modeling Adsorption in Metal-Organic Frameworks with Open Metal Sites: Propane/Propylene Separations M. Fischer, José R. B. Gomes, M. Fröba, M. Jorge Langmuir, 28 (2012) 8537.

112- The origin of the LCST on the liquid-liquid equilibrium of thiophene with ionic liquids M. L. S. Batista, L. I. N. Tomé, C. M. S. S. Neves, José R. B. Gomes, E. M. Rocha, J. A. P. Coutinho J. Phys. Chem. B, 116 (2012) 5985.

111- Water Dissociation on Bimetallic Surfaces: General Trends J. L. C. Fajín, M. N. D. S. Cordeiro, José R. B. Gomes J. Phys. Chem. C, 116 (2012) 10120.

110- On the need for spin polarization in heterogeneously catalyzed reactions on non-magnetic metallic surfaces J. L. C. Fajín, M. N. D. S. Cordeiro, J. R. B. Gomes, F. Illas J. Chem. Theor. Comput., 8 (2012) 1737.

109- Experimental and computational thermochemical studies of 9-R-xanthene derivatives (R=OH, COOH, CONH2) V. L. S. Freitas, José R. B. Gomes, M. D. M. C. Ribeiro da Silva J. Chem. Thermodynamics, 54 (2012) 108.

108- Unraveling the mechanism of the NO reduction by CO on gold based catalysts J. L. C. Fajín, M. N. D. S. Cordeiro, José R. B. Gomes J. Catal., 289 (2012) 11. HIGHLIGHTED IN advancesinengineering.com

107- 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, José R. B. Gomes, P. Gomes, M. D. M. C. Ribeiro da Silva J. Phys. Org. Chem., 25 (2012) 420.

106- Molecular Dynamics Simulation Studies of the Interactions between Ionic Liquids and Amino Acids in Aqueous Solution L. I. N Tomé, M. Jorge, José R. B. Gomes, J. A. P. Coutinho J. Phys. Chem. B, 116 (2012) 1831. TOP 10 MOST READ ARTICLE, 1st QUARTER 2012

105- Ionic and Radical Adsorption on the Au(hkl) surfaces: a DFT Study A. M. Pessoa, J. L. C. Fajín, José R. B. Gomes, M. N. D. S. Cordeiro Surf. Sci., 606 (2012) 69.

104- Catalytic reactions on model gold surfaces: effect of surface steps and of surface doping J. L. C. Fajín, M. N. D. S. Cordeiro, José R. B. Gomes Catalysts, 1 (2011) 40, invited review for Special Issue Gold Catalysts.

103- Predicting Hydration Gibbs Energies of Alkyl-aromatics Using Molecular Simulation: A Comparison of Current Force Fields and the Development of a New Parameter Set for Accurate Solvation Data N. M. Garrido, M. Jorge, A. J. Queimada, José R. B. Gomes, I. G. Economou, E. A. Macedo Phys. Chem. Chem. Phys., 13 (2011) 17384.

102- Molecular docking and 3D-quantitative structure activity relationship analyses of peptidyl vinyl sulfones: Plasmodium Falciparum cysteine proteases inhibitors C. Teixeira, José R. B. Gomes, T. Couesnon, P. Gomes J. Comput. Aided Mol. Des., 25 (2011) 763.

101- On the theoretical understanding of the unexpected O2 activation by nanoporous gold J. L. C. Fajín, M. N. D. S. Cordeiro, José R. B. Gomes Chem. Comm., 47 (2011) 8403.

100- Slow Release of NO by Microporous Titanosilicate ETS-4 M. L. Pinto, J. Rocha, José R. B. Gomes, J. Pires J. Am. Chem. Soc., 133 (2011) 6396. ACS NEWS SERVICE WEEKLY PRESSPAC, JUNE 22, 2011

99- Falcipains, Plasmodium falciparum cysteine proteases as key drug targets against malaria. C. Teixeira, José R. B. Gomes, P. Gomes Curr. Med. Chem., 18 (2011) 1555.

98- 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, José R. B. Gomes, P. Gomes, F. Maurel Eur. J. Med. Chem., 46 (2011) 979. 2ND MOST DOWNLOADED ARTICLE IN 2011

97- DFT study on the NO oxidation on a flat gold surface model J. L. C. Fajín, M. N. D. S. Cordeiro, José R. B. Gomes Chem. Phys. Lett., 503 (2011) 129.

96- Thermochemistry of TM(II) complexes (TM=Ni, Cu and Zn) and their ligands from DFT calculations. José R. B. Gomes, M. A. V. Ribeiro da Silva Curr. Phys. Chem., 1 (2011) 55.

95- 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.

94- 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.

93- 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.

92- 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.

91- 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.

90- 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.

89- 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.

88- 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.

87- 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.

86- A computational study on the thermochemistry of methylbenzo- and methyldibenzo-thiophenes V. L. S. Freitas, M. D. M. C. Ribeiro da Silva, J. R. B. Gomes J. Mol. Struct. Theochem, 946 (2010) 20.

85- 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.

84- 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.

83- 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.

82- 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.

81- 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.

80- 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.

79- Energetic studies of two oxygen heterocyclic compounds: Xanthone and tetrahydro-gamma-pyrone. V. L. S. Freitas, J. R. B. Gomes, M. D. M. C. Ribeiro da Silva J. Therm. Anal. & Calor., 97 (2009) 827.

78- 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.

77- The role of pre-adsorbed atomic hydrogen in the NO dissociation on a zig-zag 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.

76- 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.

75- 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.

74- 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.

73- 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.

72- 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.

71- 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.

70- 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.

69- 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.

68- 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.

67- 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.

66- 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.

65- 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.

64- 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.

63- 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.

62- Molecular simulation of silica/surfactant self-assembly in the synthesis of periodic mesoporous silicas Miguel Jorge, J. R. B. Gomes, M. Natália D. S. Cordeiro, Nigel A. Seaton J. Am. Chem. Soc., 129 (2007) 15414.

61- 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.

60- 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.

59- 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.

58.- 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.

57.- 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.

56.- 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 tert-butoxycarbonyl): 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.

54.- 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.

53- 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.

52- 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.

51- 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.

50.- 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.

49.- 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.

48.- 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.

47.- 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.

46.- Computational study on the O-H bond dissociation enthalpies in the enolic and ketonic forms of beta-diketones: 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.

45.- 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.

44.- 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.

43.- 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.

42.- 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.

41.- 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.

40.- 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 J. Org. Chem., 71 (2006) 3677.

39.- 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.

38.- 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.

37.- 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.

36.- 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.

35.- 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.

34.- 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.

33.- 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.
Este artigo foi seleccionado para o Virtual Journal of Nanoscale Science & Technology, vol. 12, iss. 2, July 11, 2005.

32.- 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.

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

30.- 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.

29.- 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.

28.- 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.

27.- 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.

26.- 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.

25.- 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.

24.- 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.

23.- 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.

22.- 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.

21.- 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.

20.- Amino acids as selective sulfonamide acylating agents Paula Gomes, J. R. B. Gomes, Manuela Rodrigues, Rui Moreira Tetrahedron, 59 (2003) 7473.

19.- 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.

18.- 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.

17.- 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 Inorg. Chem. Comm., 6 (2003) 149.

16.- 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.

15.- 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.
Este artigo foi seleccionado para a publicação online: Catalysts & Catalysed Reactions, issue 4, 2002, #873.

13.- 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.

11.- 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.

10.- 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.

9.- Adsorption of Methyl Nitrite on the Au (111) surface J. R. B. Gomes, F. Illas Catal. Lett., 71 (2001) 31.

8.- 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.

7.- 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.

6.- 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.

5.- 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

4.- 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

3.- 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

2.- 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

1.- 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



Papers in national periodicals with referees

1.- Onde param os electrões? Análise topológica da natureza das ligações inter- e intramoleculares J. R. B. Gomes, B. Silvi, F. Illas Boletim da Sociedade Portuguesa de Química, #94 (2004) 41.



Papers in conference proceedings

3.- Energetic studies of two oxygen heterocyclic compounds: Xanthone and tetrahydro-γ-pyrone V. L. S. Freitas, J. R. B. Gomes, M. D. M. C. Ribeiro da Silva Book of Proceedings, AICAT2008, The XXX National Congress on Calorimetry, Thermal Analysis and Chemical Thermodynamics, December 2008, Pisa, Italy.

2.- Modeling of Cysteine Monolayers on Flat and Stepped Gold Surfaces José L.C. Fajín, M. Natália D.S. Cordeiro, José R.B. Gomes in Modeling and Simulation of New Materials, AIP Conference Proceedings, Vol. 1091, Marro, Joaquín; Garrido, Pedro L.; Hurtado, Pablo I. (Eds.) 2009, 316 p., Hardcover, ISBN: 978-0-7354-0624-7.

1.- Aplicação da Química Teórica ao estudo de reacções catalíticas sobre superfícies J. R. B. Gomes, J. A. N. F. Gomes Proceedings of the XXVII Simpósio Ibero-Americano de Catálise, Eds: J. M. Orfão, J. L. Faria, J. L. Figueiredo, Porto, Julho de 2000, C525.



Other publications

17.- Prediction of the catalytic activity of metal surfaces for the water gas shift reaction based on simple descriptors J. L. C. Fajín, M. N. D. S. Cordeiro, F. Illas, J. R. B. Gomes Highlighting CICECO Science - The Associated Laboratory Review 2010

16.- Modeling Adsorption of Small Molecules on PMOs or MOFs, in Flamingo@CICECO: Achievements Report 2009/10 J. R. B. Gomes, M. Jorge http://wikis.ua.pt/flamingo/index.php/Reports

15.- A DFT Study on the Understanding of the Controlled Release of NO by Microporous Titanosilicate ETS-4, in Flamingo@CICECO: Achievements Report 2009/10 J. R. B. Gomes, J. Rocha, M. Pinto, J. Pires http://wikis.ua.pt/flamingo/index.php/Reports

14.- Binding Mode, Interactions and Dual-activity of a Vinyl Sulfone Inhibitor with the Cysteine Proteases of P. falciparum, Falcipain-2 and Falcipain-3, in Flamingo@CICECO: Achievements Report 2009/10 C. Teixeira, J. R. B. Gomes, P. Gomes http://wikis.ua.pt/flamingo/index.php/Reports

13.- Catalytic Activities of Transition Metal Surfaces for the Water Gas Shift Reaction Predicted by DFT, in Flamingo@CICECO: Achievements Report 2009/10 J. L. C. Fajín, N. Cordeiro, J. R. B. Gomes http://wikis.ua.pt/flamingo/index.php/Reports

12.- Reactions of NO Reduction and Oxidation Catalyzed by Gold Surfaces: A Contribution from DFT, in Flamingo@CICECO: Achievements Report 2009/10 J. L. C. Fajín, N. Cordeiro, J. R. B. Gomes http://wikis.ua.pt/flamingo/index.php/Reports

11.- On the Interactions between Ionic Liquids and Amino Acids in Aqueous Solutions: Molecular Dynamics Simulation Studies, in Flamingo@CICECO: Achievements Report 2009/10 L. I. N. Tomé, J. R. B. Gomes, M. Jorge, J. A. P. Coutinho http://wikis.ua.pt/flamingo/index.php/Reports

10.- Molecular Dynamics Simulations of Aqueous Solutions of Amino Acids in the Presence of Salts, in Flamingo@CICECO: Achievements Report 2009/10 L. I. N. Tomé, J. R. B. Gomes, M. Jorge, J. A. P. Coutinho http://wikis.ua.pt/flamingo/index.php/Reports

9.- Flamingo@CICECO, year 2, in Flamingo@CICECO: Achievements Report 2009/10 T. M. N. Marques, J. R. B. Gomes http://wikis.ua.pt/flamingo/index.php/Reports

8.- Foreword J. R. B. Gomes, F. Illas J. Mol. Struct. Theochem., 946 (2010) 1.

7.- Computational Thermochemistry, in Flamingo@CICECO: Achievements Report 2008/09 J. R. B. Gomes http://wikis.ua.pt/flamingo/index.php/Reports

6.- Molecular Mechanism of the Water Gas Shift Reaction on Copper and Gold Surfaces, in Flamingo@CICECO: Achievements Report 2008/09 J. L. C. Fajín, N. Cordeiro, J. R. B. Gomes http://wikis.ua.pt/flamingo/index.php/Reports

5.- Heterogeneous Catalysis: Reactions of NO Dissociation and Oxidation on the Au(321) Surface, in Flamingo@CICECO: Achievements Report 2008/09 J. L. C. Fajín, N. Cordeiro, J. R. B. Gomes http://wikis.ua.pt/flamingo/index.php/Reports

4.- Molecular Dynamics Simulations of Aqueous Solutions of Amino Acids in the Presence of Salts, in Flamingo@CICECO: Achievements Report 2008/09 L. I. N. Tomé, J. R. B. Gomes, M. Jorge, J. A. P. Coutinho http://wikis.ua.pt/flamingo/index.php/Reports

3.- Flamingo@CICECO, year 1, in Flamingo@CICECO: Achievements Report 2008/09 T. M. N. Marques, J. R. B. Gomes http://wikis.ua.pt/flamingo/index.php/Reports

2.- 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. Santos, José R. B. Gomes Departamento de Química, Faculdade de Ciências da Universidade do Porto, Fevereiro de 2005.

1.- Design of new catalysts for the oil and gas industry J. R. B. Gomes, J. A. N. F. Gomes Geólogos 4 (1998) 28.