All Stories

  1. A Machine Learning Perspective on the Brønsted–Evans–Polanyi Relation in Water‐Gas Shift Catalysis on MXenes

    Article • Advanced Intelligent Discovery, June 2025, Wiley

    José Gomes

  2. First-principles and machine-learning approaches for interpreting and predicting the properties of MXenes

    Article • npj 2D Materials and Applications, February 2025, Springer Science + Business Media

    José Gomes

  3. Predicting Adsorption Energies on MXene Surfaces Using Machine Learning to Enhance Catalyst Design for the Water–Gas Shift Reaction

    Article • The Journal of Physical Chemistry C, January 2025, American Chemical Society (ACS)

    José Gomes

  4. MXene termination and stacking bias on the reverse water gas shift reaction catalysis

    Article • Materials Today Catalysis, December 2024, Elsevier

    José Gomes

  5. Adsorption of Hexoses on the Ti2CO2 MXene

    Article • The Journal of Physical Chemistry C, November 2024, American Chemical Society (ACS)

    José Gomes

  6. Critical Assessment of Diffusion Coefficients of Benzene and Its Derivatives in Supercritical Carbon Dioxide: Experimental Data, Molecular Dynamics Simulations, and Modeling

    Article • Journal of Molecular Liquids, October 2024, Elsevier

    José Gomes

  7. Identifying the presence of subsurface oxygen on the Ti3C2 MXene using H2O as a probe molecule: A DFT study

    Article • Computational and Theoretical Chemistry, September 2024, Elsevier

    José Gomes

  8. Effect of surface composition on the stability of Ti- and V-based oxycarbide and oxynitride MXenes

    Article • Materials Today Physics, August 2024, Elsevier

    José Gomes

  9. The dipole moment of supercritical water – local vs. mean-field polarisation contributions

    Article • Molecular Physics, July 2024, Taylor & Francis

    José Gomes

  10. DATACORTECH: artificial intelligence platform for the virtual screen of aluminum corrosion inhibitors

    Article • npj Materials Degradation, July 2024, Springer Science + Business Media

    José Gomes

  11. Single‐Atom Catalysts Based on the Mo2CO2 MXene for CO Oxidation

    Article • Advanced Theory and Simulations, June 2024, Wiley

    José Gomes

  12. Quantifying the Uncertainty of Force Field Selection on Adsorption Predictions in MOFs

    Article • Journal of Chemical Theory and Computation, May 2024, American Chemical Society (ACS)

    José Gomes

  13. Amplified sensing of nitrogen dioxide with a phosphate-doped reduced graphene oxide powder

    Article • Carbon, April 2024, Elsevier

    José Gomes

  14. Cu-doped polymeric carbon nitrides: structural and electronic properties and sensitivity to flue gas

    Article • Surfaces and Interfaces, March 2024, Elsevier

    José Gomes

  15. Preface to the special issue “Commemorative contributions for the 30 years of the Catalysis and Porous Materials Division of the Portuguese Chemical Society (SPQ)”

    Article • Catalysis Today, March 2024, Elsevier

    José Gomes

  16. Natural polymer‐polyphenol bioadhesive coacervate with stable wet adhesion, antibacterial activity, and on‐demand detachment

    Article • Advanced Healthcare Materials, February 2024, Wiley

    José Gomes

  17. Structural and electronic properties of the titanium carbide MXene with variable sublattice oxygen composition

    Article • Surfaces and Interfaces, January 2024, Elsevier

    José Gomes

  18. Polarization-consistent force field for ketones

    Article • Journal of Molecular Liquids, August 2023, Elsevier

    José Gomes

  19. MXene-supported transition metal single-atom catalysts for nitrogen dissociation

    Article • Molecular Catalysis, July 2023, Elsevier

    José Gomes

  20. Diffusion coefficients of bioactive compounds in sub/supercritical CO2 and CO2/ethanol mixtures from molecular dynamics simulations

    Article • Journal of Molecular Liquids, May 2023, Elsevier

    José Gomes

  21. Multicomponent diffusivities in supercritical and liquid ternary systems

    Article • The Journal of Supercritical Fluids, May 2023, Elsevier

    José Gomes

  22. Influence of Ethanol Parametrization on Diffusion Coefficients Using OPLS-AA Force Field

    Article • International Journal of Molecular Sciences, April 2023, MDPI AG

    José Gomes

  23. Effect of the surface termination on the adsorption of flue gas by the titanium carbide MXene

    Article • Materials Today Chemistry, April 2023, Elsevier

    José Gomes

  24. Salt effects on the solubility of aromatic and dicarboxylic amino acids in water

    Article • The Journal of Chemical Thermodynamics, February 2023, Elsevier

    José Gomes

  25. Diffusivities of ketones and aldehydes in liquid ethanol by molecular dynamics simulations

    Article • Journal of Molecular Liquids, February 2023, Elsevier

    José Gomes

  26. Diffusivities of linear unsaturated ketones and aldehydes in compressed liquid ethanol

    Article • Journal of Molecular Liquids, December 2022, Elsevier

    José Gomes

  27. Multiscale Computational Approaches toward the Understanding of Materials

    Article • Advanced Theory and Simulations, November 2022, Wiley

    José Gomes

  28. Layered double hydroxides for corrosion-related applications—Main developments from 20 years of research at CICECO

    Article • Frontiers in Chemistry, November 2022, Frontiers

    José Gomes

  29. Molecular Dynamics Model to Explore the Initial Stages of Anion Exchange involving Layered Double Hydroxide Particles

    Article • Nanomaterials, November 2022, MDPI AG

    José Gomes

  30. Transition metal atom adsorption on the titanium carbide MXene: Trends across the periodic table for the bare and O-terminated surfaces

    Article • Physical Review Materials, October 2022, American Physical Society (APS)

    José Gomes

  31. Modeling Tracer Diffusion Coefficients of Any Type of Solutes in Polar and Non-Polar Dense Solvents

    Article • Materials, September 2022, MDPI AG

    José Gomes

  32. Moisture effect on the separation of CO2/CH4 mixtures with amine-functionalised porous silicas

    Article • Chemical Engineering Journal, September 2022, Elsevier

    José Gomes

  33. Surface and Trapping Energies as Predictors for the Photocatalytic Degradation of Aromatic Organic Pollutants

    Article • The Journal of Physical Chemistry C, August 2022, American Chemical Society (ACS)

    José Gomes

  34. MXenes à la Carte: Tailoring the Epitaxial Growth Alternating Nitrogen and Transition Metal Layers

    Article • ACS Nano, July 2022, American Chemical Society (ACS)

    José Gomes

  35. The determining role of T species in the catalytic potential of MXenes: Water adsorption and dissociation on Mo2CT

    Article • Catalysis Today, July 2022, Elsevier

    José Gomes

  36. CORDATA: an open data management web application to select corrosion inhibitors

    Article • npj Materials Degradation, June 2022, Springer Science + Business Media

    José Gomes

  37. The dipole moment of alcohols in the liquid phase and in solution

    Article • Journal of Molecular Liquids, June 2022, Elsevier

    José Gomes

  38. Solubilities of Amino Acids in Aqueous Solutions of Chloride or Nitrate Salts of Divalent (Mg2+ or Ca2+) Cations

    Article • Journal of Chemical & Engineering Data, May 2022, American Chemical Society (ACS)

    José Gomes

  39. Electrolyte Effects on the Amino Acid Solubility in Water: Solubilities of Glycine, l-Leucine, l-Phenylalanine, and l-Aspartic Acid in Salt Solutions of (Na+, K+, NH4+)/(Cl

    Article • Industrial & Engineering Chemistry Research, April 2022, American Chemical Society (ACS)

    José Gomes

  40. Sticky-MARTINI as a reactive coarse-grained model for molecular dynamics simulations of silica polymerization

    Article • npj Computational Materials, March 2022, Springer Science + Business Media

    José Gomes

  41. Structural and energetic properties of vacancy defects in MXene surfaces

    Article • Physical Review Materials, February 2022, American Physical Society (APS)

    José Gomes

  42. Correction to “New Force-Field for Organosilicon Molecules in the Liquid Phase”

    Article • ACS Physical Chemistry Au, February 2022, American Chemical Society (ACS)

    José Gomes

  43. Being Positive is Not Everything – Experimental and Computational Studies on the Selectivity of a Self‐Assembled, Multiple Redox‐State Receptor that Binds Anions with up to Picomolar Affinities

    Article • Chemistry - A European Journal, December 2021, Wiley

    José Gomes

  44. New Force-Field for Organosilicon Molecules in the Liquid Phase

    Article • ACS Physical Chemistry Au, August 2021, American Chemical Society (ACS)

    José Gomes

  45. Carbon Capture and Usage by MXenes

    Article • ACS Catalysis, August 2021, American Chemical Society (ACS)

    José Gomes

  46. Catalytic reactions for H2 production on multimetallic surfaces: a review

    Article • Journal of Physics Energy, July 2021, Institute of Physics Publishing

    José Gomes

  47. Data Science Framework to Select Corrosion Inhibitors

    Article • May 2021, MDPI AG

    José Gomes

  48. Concepts, models, and methods in computational heterogeneous catalysis illustrated through CO 2 conversion

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, April 2021, Wiley

    José Gomes

  49. The Ti2CO2 MXene as a nucleobase 2D sensor: A first-principles study

    Article • Applied Surface Science, April 2021, Elsevier

    José Gomes

  50. Exploring periodic mesoporous organosilicas for ethane–ethylene adsorption–separation

    Article • Microporous and Mesoporous Materials, April 2021, Elsevier

    José Gomes

  51. CO2 and CH4 adsorption on periodic mesoporous organosilica: A DFT study

    Article • Materials Today Communications, March 2021, Elsevier

    José Gomes

  52. Correction to: The effect of atomic point charges on adsorption isotherms of CO2 and water in metal organic frameworks

    Article • Adsorption, February 2021, Springer Science + Business Media

    José Gomes

  53. Revisiting Tracer Liu-Silva-Macedo model for binary diffusion coefficient using the largest database of liquid and supercritical systems

    Article • The Journal of Supercritical Fluids, February 2021, Elsevier

    José Gomes

  54. Diffusion of quercetin in compressed liquid ethyl acetate and ethanol

    Article • Journal of Molecular Liquids, February 2021, Elsevier

    José Gomes

  55. Multifunctionality in an Ion-Exchanged Porous Metal–Organic Framework

    Article • Journal of the American Chemical Society, January 2021, American Chemical Society (ACS)

    José Gomes

  56. Unravelling moisture-induced CO2 chemisorption mechanisms in amine-modified sorbents at the molecular scale

    Article • Journal of Materials Chemistry A, January 2021, Royal Society of Chemistry

    José Gomes

  57. Self-consistent electrostatic embedding for liquid phase polarization

    Article • Journal of Molecular Liquids, January 2021, Elsevier

    José Gomes

  58. Unveiling the local structure of 2-mercaptobenzothiazole intercalated in (Zn2Al) layered double hydroxides

    Article • Applied Clay Science, November 2020, Elsevier

    José Gomes

  59. Mesoscale model of the synthesis of periodic mesoporous benzene-silica

    Article • Journal of Molecular Liquids, October 2020, Elsevier

    José Gomes

  60. First-Principles Calculations on the Adsorption Behavior of Amino Acids on a Titanium Carbide MXene

    Article • ACS Applied Bio Materials, August 2020, American Chemical Society (ACS)

    José Gomes

  61. The cation effect on the solubility of glycylglycine and N-acetylglycine in aqueous solution: Experimental and molecular dynamics studies

    Article • Journal of Molecular Liquids, July 2020, Elsevier

    José Gomes

  62. Surface-Enhanced Raman Scattering due to a Synergistic Effect on ZnS and Graphene Oxide

    Article • The Journal of Physical Chemistry C, June 2020, American Chemical Society (ACS)

    José Gomes

  63. MXenes atomic layer stacking phase transitions and their chemical activity consequences

    Article • Physical Review Materials, May 2020, American Physical Society (APS)

    José Gomes

  64. Facile Heterogeneously Catalyzed Nitrogen Fixation by MXenes

    Article • ACS Catalysis, April 2020, American Chemical Society (ACS)

    José Gomes

  65. Measurement of astaxanthin and squalene diffusivities in compressed liquid ethyl acetate by Taylor-Aris dispersion method

    Article • Separation and Purification Technology, March 2020, Elsevier

    José Gomes

  66. Elucidating Structure–Property Relationships in Aluminum Alloy Corrosion Inhibitors by Machine Learning

    Article • The Journal of Physical Chemistry C, February 2020, American Chemical Society (ACS)

    José Gomes

  67. A computational study of the interaction of C2 hydrocarbons with CuBTC

    Article • Computational Materials Science, February 2020, Elsevier

    José Gomes

  68. Cinnamic Derivatives as Antitubercular Agents: Characterization by Quantitative Structure–Activity Relationship Studies

    Article • Molecules, January 2020, MDPI AG

    José Gomes

  69. MXenes as promising catalysts for water dissociation

    Article • Applied Catalysis B Environment and Energy, January 2020, Elsevier

    José Gomes

  70. Novel insights into biomass delignification with acidic deep eutectic solvents: a mechanistic study of β-O-4 ether bond cleavage and the role of the halide counterion in the catalytic performance

    Article • Green Chemistry, January 2020, Royal Society of Chemistry

    José Gomes

  71. Non-ionic hydrophobic eutectics – versatile solvents for tailored metal separation and valorisation

    Article • Green Chemistry, January 2020, Royal Society of Chemistry

    José Gomes

  72. Emerging trends in smart nanocontainers for corrosion applications

    Article • January 2020, Elsevier

    José Gomes

  73. The effect of atomic point charges on adsorption isotherms of CO2 and water in metal organic frameworks

    Article • Adsorption, December 2019, Springer Science + Business Media

    José Gomes

  74. Enhancement of Ethane Selectivity in Ethane–Ethylene Mixtures by Perfluoro Groups in Zr-Based Metal-Organic Frameworks

    Article • ACS Applied Materials & Interfaces, July 2019, American Chemical Society (ACS)

    José Gomes, Joao Pires

  75. Unravelling the Structure of Chemisorbed CO2 Species in Mesoporous Aminosilicas: A Critical Survey

    Article • Environmental Science & Technology, February 2019, American Chemical Society (ACS)

    José Gomes

  76. Pyrolyzed chitosan-based materials for CO2/CH4 separation

    Article • Chemical Engineering Journal, January 2019, Elsevier

    Joao Pires, José Gomes

  77. Elucidation of the temperature responsive solubility of ionic liquids in acidic aqueous solutions

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    José Gomes

  78. Implicit solvent effects in the determination of Brønsted–Evans–Polanyi relationships for heterogeneously catalyzed reactions

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    José Gomes

  79. Hydrogen bonding networks in gabapentin protic pharmaceutical salts: NMR and in silico studies

    Article • Magnetic Resonance in Chemistry, December 2018, Wiley

    José Gomes

  80. Gas adsorption at low pressure by the porous Engelhard titanosilicate ETS-10 material

    Article • Zeitschrift für Kristallographie - Crystalline Materials, July 2018, De Gruyter

    José Gomes

  81. New Model for Adsorption of Polar Molecules in MOFs with Unsaturated Metal Sites

    Article • The Journal of Physical Chemistry Letters, June 2018, American Chemical Society (ACS)

    José Gomes

  82. Improving the functionality and performance of AA2024 corrosion sensing coatings with nanocontainers

    Article • Chemical Engineering Journal, June 2018, Elsevier

    José Gomes

  83. Amine functionalized porous silica for CO2/CH4 separation by adsorption: Which amine and why

    Article • Chemical Engineering Journal, March 2018, Elsevier

    José Gomes, Joao Pires

  84. Modelling the self-assembly of silica-based mesoporous materials

    Article • Molecular Simulation, January 2018, Taylor & Francis

    José Gomes

  85. Flue gas adsorption on periodic mesoporous phenylene-silica: a DFT approach

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    José Gomes

  86. Mechanism of ionic-liquid-based acidic aqueous biphasic system formation

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    José Gomes

  87. Energetic and reactivity properties of 9,10-dihydroacridine and diphenylamine: A comparative overview

    Article • December 2017, Elsevier

    José Gomes

  88. Water dissociation on multimetallic catalysts

    Article • Applied Catalysis B Environment and Energy, December 2017, Elsevier

    José Gomes, M. Natalia D. S. Cordeiro

  89. Periodic mesoporous organosilica with low thiol density – a safer material to trap Hg(II) from water

    Article • Journal of Environmental Chemical Engineering, October 2017, Elsevier

    José Gomes

  90. Microwave-assisted N , N -dialkylation of amine-functionalized periodic mesoporous phenylene-silica: An easy and fast way to design materials

    Article • Microporous and Mesoporous Materials, September 2017, Elsevier

    José Gomes

  91. Carbonization of periodic mesoporous phenylene- and biphenylene-silicas for CO 2 /CH 4 separation

    Article • Carbon, August 2017, Elsevier

    José Gomes, Joao Pires

  92. Simple, mono and bifunctional periodic mesoporous organosilicas for removal of priority hazardous substances from water: The case of mercury(II)

    Article • Chemical Engineering Journal, August 2017, Elsevier

    José Gomes

  93. Selectivity for CO 2 over CH 4 on a functionalized periodic mesoporous phenylene-silica explained by transition state theory

    Article • Chemical Physics Letters, March 2017, Elsevier

    José Gomes

  94. Thermochemical studies on two alkyl-bulky substituted xanthene derivatives: 9,9-dimethylxanthene and 2,7-di-tert-butyl-9,9-dimethylxanthene

    Article • March 2017, Elsevier

    José Gomes

  95. Molecular Simulations of the Synthesis of Periodic Mesoporous Silica Phases at High Surfactant Concentrations

    Article • The Journal of Physical Chemistry C, February 2017, American Chemical Society (ACS)

    José Gomes, M. Natalia D. S. Cordeiro

  96. How Density Functional Theory Surface Energies May Explain the Morphology of Particles, Nanosheets, and Conversion Films Based on Layered Double Hydroxides

    Article • The Journal of Physical Chemistry C, January 2017, American Chemical Society (ACS)

    José Gomes

  97. Understanding Polymorphic Control of Pharmaceuticals Using Imidazolium-Based Ionic Liquid Mixtures as Crystallization Directing Agents

    Article • Crystal Growth & Design, January 2017, American Chemical Society (ACS)

    José Gomes

  98. Adsorption of CO on the rutile TiO2(110) surface: a dispersion-corrected density functional theory study

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    José Gomes

  99. Corrosion inhibition of copper in aqueous chloride solution by 1H-1,2,3-triazole and 1,2,4-triazole and their combinations: electrochemical, Raman and theoretical studies

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    José Gomes

  100. Prediction of metallic nanotube reactivity for H2O activation

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    José Gomes, M. Natalia D. S. Cordeiro

  101. Structure of Chemisorbed CO2 Species in Amine-Functionalized Mesoporous Silicas Studied by Solid-State NMR and Computer Modeling

    Article • Journal of the American Chemical Society, December 2016, American Chemical Society (ACS)

    José Gomes, Joao Pires

  102. A Transferable Model for Adsorption in MOFs with Unsaturated Metal Sites

    Article • The Journal of Physical Chemistry C, December 2016, American Chemical Society (ACS)

    José Gomes

  103. Insights into CO2 and CH4 Adsorption by Pristine and Aromatic Amine-Modified Periodic Mesoporous Phenylene-Silicas

    Article • The Journal of Physical Chemistry C, June 2016, American Chemical Society (ACS)

    José Gomes

  104. Effect of the Exchange-Correlation Potential on the Transferability of Brønsted–Evans–Polanyi Relationships in Heterogeneous Catalysis

    Article • Journal of Chemical Theory and Computation, April 2016, American Chemical Society (ACS)

    José Gomes, M. Natalia D. S. Cordeiro

  105. Multiscale Model for the Templated Synthesis of Mesoporous Silica: The Essential Role of Silica Oligomers

    Article • Chemistry of Materials, April 2016, American Chemical Society (ACS)

    José Gomes, M. Natalia D. S. Cordeiro

  106. Control of crystallite and particle size in the synthesis of layered double hydroxides: Macromolecular insights and a complementary modeling tool

    Article • April 2016, Elsevier

    José Gomes

  107. A computational UV–Vis spectroscopic study of the chemical speciation of 2-mercaptobenzothiazole corrosion inhibitor in aqueous solution

    Article • Theoretical Chemistry Accounts, March 2016, Springer Science + Business Media

    José Gomes

  108. Interaction of CO2 and CH4 with Functionalized Periodic Mesoporous Phenylene–Silica: Periodic DFT Calculations and Gas Adsorption Measurements

    Article • The Journal of Physical Chemistry C, February 2016, American Chemical Society (ACS)

    José Gomes, Joao Pires

  109. Striking HIV-1 Entry by Targeting HIV-1 gp41. But, Where Should We Target?

    Article • PLOS One, January 2016, PLOS

    José Gomes

  110. Methanol dissociation on bimetallic surfaces: validity of the general Brønsted–Evans–Polanyi relationship for O–H bond cleavage

    Article • RSC Advances, January 2016, Royal Society of Chemistry

    José Gomes, M. Natalia D. S. Cordeiro

  111. Molecular dynamics simulation of diffusion coefficients and structural properties of ketones in supercritical CO 2 at infinite dilution

    Article • The Journal of Supercritical Fluids, January 2016, Elsevier

    José Gomes

  112. Why are some cyano-based ionic liquids better glucose solvents than water?

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    José Gomes

  113. Evaluation of the GROMOS 56ACARBO Force Field for the Calculation of Structural, Volumetric, and Dynamic Properties of Aqueous Glucose Systems

    Article • The Journal of Physical Chemistry, November 2015, American Chemical Society (ACS)

    José Gomes

  114. Vapor–Liquid Equilibria of Imidazolium Ionic Liquids with Cyano Containing Anions with Water and Ethanol

    Article • The Journal of Physical Chemistry, August 2015, American Chemical Society (ACS)

    Dr Pedro Carvalho, José Gomes

  115. Mechanistic Study of Carbon Monoxide Methanation over Pure and Rhodium- or Ruthenium-Doped Nickel Catalysts

    Article • The Journal of Physical Chemistry C, July 2015, American Chemical Society (ACS)

    José Gomes, M. Natalia D. S. Cordeiro

  116. Effect of van der Waals interactions in the DFT description of self-assembled monolayers of thiols on gold

    Article • Theoretical Chemistry Accounts, May 2015, Springer Science + Business Media

    Filipe Teixeira, José Gomes, M. Natalia D. S. Cordeiro

  117. A density functional theory study on the interaction of paraffins, olefins, and acetylenes with Na-ETS-10

    Article • Theoretical Chemistry Accounts, March 2015, Springer Science + Business Media

    José Gomes

  118. Computational and Experimental Study of the Behavior of Cyano-Based Ionic Liquids in Aqueous Solution

    Article • The Journal of Physical Chemistry, January 2015, American Chemical Society (ACS)

    José Gomes

  119. Fischer-Tropsch Synthesis on Multicomponent Catalysts: What Can We Learn from Computer Simulations?

    Article • Catalysts, January 2015, MDPI AG

    José Gomes, M. Natalia D. S. Cordeiro

  120. Understanding Gas Adsorption Selectivity in IRMOF-8 Using Molecular Simulation

    Article • ACS Applied Materials & Interfaces, January 2015, American Chemical Society (ACS)

    Joao Pires, José Gomes

  121. Optimization of the time and temperature of the microwave-assisted amination of phenylene-PMO

    Article • RSC Advances, January 2015, Royal Society of Chemistry

    José Gomes

  122. Understanding the cation specific effects on the aqueous solubility of amino acids: from mono to polyvalent cations

    Article • RSC Advances, January 2015, Royal Society of Chemistry

    José Gomes

  123. Turning periodic mesoporous organosilicas selective to CO2/CH4separation: deposition of aluminium oxide by atomic layer deposition

    Article • Journal of Materials Chemistry A, January 2015, Royal Society of Chemistry

    Joao Pires, José Gomes

  124. “Recycling” Classical Drugs for Malaria

    Article • Chemical Reviews, October 2014, American Chemical Society (ACS)

    José Gomes

  125. Accurate Model for Predicting Adsorption of Olefins and Paraffins on MOFs with Open Metal Sites

    Article • Industrial & Engineering Chemistry Research, October 2014, American Chemical Society (ACS)

    Dr Michael Fischer, José Gomes

  126. Molecular Simulation of the Adsorption of Methane in Engelhard Titanosilicate Frameworks

    Article • Langmuir, June 2014, American Chemical Society (ACS)

    José Gomes

  127. Interaction of chitosan and chitin with Ni, Cu and Zn ions: A computational study

    Article • June 2014, Elsevier

    José Gomes

  128. Structural, energetic and reactivity properties of phenoxazine and phenothiazine

    Article • June 2014, Elsevier

    José Gomes

  129. Interaction of atmospheric gases with ETS-10: A DFT study

    Article • Microporous and Mesoporous Materials, May 2014, Elsevier

    José Gomes

  130. Generalized Brønsted–Evans–Polanyi relationships and descriptors for O–H bond cleavage of organic molecules on transition metal surfaces

    Article • Journal of Catalysis, May 2014, Elsevier

    José Gomes, M. Natalia D. S. Cordeiro

  131. Evidence for the Interactions Occurring Between Ionic Liquids and Tetraethylene Glycol in Binary Mixtures and Aqueous Biphasic Systems

    Article • The Journal of Physical Chemistry, April 2014, American Chemical Society (ACS)

    José Gomes

  132. Characterization of systems of thiophene and benzene with ionic liquids

    Article • Journal of Molecular Liquids, April 2014, Elsevier

    José Gomes

  133. Density Functional Theory Study of the Water Dissociation on Platinum Surfaces: General Trends

    Article • The Journal of Physical Chemistry A, February 2014, American Chemical Society (ACS)

    José Gomes, M. Natalia D. S. Cordeiro

  134. Computational approaches to study adsorption in MOFs with unsaturated metal sites

    Article • Molecular Simulation, February 2014, Taylor & Francis

    Dr Michael Fischer, José Gomes

  135. Energetics and Reactivity of Morpholine and Thiomorpholine: A Joint Experimental and Computational Study

    Article • Journal of Chemical & Engineering Data, January 2014, American Chemical Society (ACS)

    José Gomes

  136. “Washing-out” ionic liquids from polyethylene glycol to form aqueous biphasic systems

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Professor Joao AP Coutinho, José Gomes

  137. Understanding the reactivity of metallic nanoparticles: beyond the extended surface model for catalysis

    Article • Chemical Society Reviews, January 2014, Royal Society of Chemistry

    José Gomes, Francesc Illas

  138. Water adsorption on a copper formate paddlewheel model of CuBTC: A comparative MP2 and DFT study

    Article • Chemical Physics Letters, November 2013, Elsevier

    José Gomes, Dr Michael Fischer

  139. Toward the discovery of inhibitors of babesipain-1, a Babesia bigemina cysteine protease: in vitro evaluation, homology modeling and molecular docking studies

    Article • Journal of Computer-Aided Molecular Design, September 2013, Springer Science + Business Media

    José Gomes

  140. Corrigendum: Cinnamic Acid/Chloroquinoline Conjugates as Potent Agents against Chloroquine-ResistantPlasmodium falciparum

    Article • July 2013, Wiley

    José Gomes

  141. DFT Study of the Adsorption of d-(l-)Cysteine on Flat and Chiral Stepped Gold Surfaces

    Article • Langmuir, July 2013, American Chemical Society (ACS)

    José Gomes, M. Natalia D. S. Cordeiro

  142. Development of Plasmodium falciparum Protease Inhibitors in the Past Decade (2002–2012)

    Article • Current Medicinal Chemistry, July 2013, Bentham Science Publishers

    José Gomes

  143. Salting-in with a Salting-out Agent: Explaining the Cation Specific Effects on the Aqueous Solubility of Amino Acids

    Article • The Journal of Physical Chemistry, May 2013, American Chemical Society (ACS)

    José Gomes

  144. DFT study on the reaction of O2 dissociation catalyzed by gold surfaces doped with transition metal atoms

    Article • Applied Catalysis A General, May 2013, Elsevier

    José Gomes, M. Natalia D. S. Cordeiro

  145. Universal model for accurate calculation of tracer diffusion coefficients in gas, liquid and supercritical systems

    Article • Journal of Chromatography A, May 2013, Elsevier

    José Gomes

  146. Dibenzofuran and methyldibenzofuran derivatives: assessment of thermochemical data

    Article • Structural Chemistry, April 2013, Springer Science + Business Media

    José Gomes

  147. A DFT study of the NO dissociation on gold surfaces doped with transition metals

    Article • The Journal of Chemical Physics, February 2013, American Institute of Physics

    José Gomes, M. Natalia D. S. Cordeiro

  148. Modeling Self-Assembly of Silica/Surfactant Mesostructures in the Templated Synthesis of Nanoporous Solids

    Article • Langmuir, February 2013, American Chemical Society (ACS)

    José Gomes

  149. N-Cinnamoylated Chloroquine Analogues as Dual-Stage Antimalarial Leads

    Article • Journal of Medicinal Chemistry, January 2013, American Chemical Society (ACS)

    José Gomes

  150. Role of the organic linker in the early stages of the templated synthesis of PMOs

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    José Gomes

  151. Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples

    Article • RSC Advances, January 2013, Royal Society of Chemistry

    José Gomes

  152. Efeitos energético-estruturais em compostos heteropolicíclicos com oxigénio ou enxofre

    Article • Química Nova, January 2013, FapUNIFESP (SciELO)

    José Gomes

  153. Structures and energetics of organosilanes in the gaseous phase: a computational study

    Article • Theoretical Chemistry Accounts, January 2013, Springer Science + Business Media

    José Gomes

  154. Experimental and computational thermochemical studies of 9-R-xanthene derivatives (ROH, COOH, CONH2)

    Article • November 2012, Elsevier

    José Gomes

  155. A computational study on the energetics and reactivity of some xanthene and thioxanthene derivatives

    Article • Structural Chemistry, September 2012, Springer Science + Business Media

    José Gomes

  156. Bifunctional Mixed-Lanthanide Cyano-Bridged Coordination Polymers Ln0.5Ln′0.5(H2O)5[W(CN)8] (Ln/Ln′ = Eu3+/Tb3+, Eu3+/Gd3+, Tb3+/Sm3+)

    Article • Inorganic Chemistry, August 2012, American Chemical Society (ACS)

    José Gomes

  157. Novel cinnamic acid/4-aminoquinoline conjugates bearing non-proteinogenic amino acids: Towards the development of potential dual action antimalarials

    Article • European Journal of Medicinal Chemistry, August 2012, Elsevier

    José Gomes

  158. Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticles

    Article • The Journal of Chemical Physics, July 2012, American Institute of Physics

    José Gomes, Francesc Illas, M. Natalia D. S. Cordeiro

  159. Cinnamic Acid/Chloroquinoline Conjugates as Potent Agents against Chloroquine-Resistant Plasmodium falciparum

    Article • June 2012, Wiley

    José Gomes

  160. Combining Multinuclear High-Resolution Solid-State MAS NMR and Computational Methods for Resonance Assignment of Glutathione Tripeptide

    Article • The Journal of Physical Chemistry A, June 2012, American Chemical Society (ACS)

    José Gomes

  161. Modeling Adsorption in Metal–Organic Frameworks with Open Metal Sites: Propane/Propylene Separations

    Article • Langmuir, June 2012, American Chemical Society (ACS)

    Dr Michael Fischer, José Gomes

  162. The Origin of the LCST on the Liquid–Liquid Equilibrium of Thiophene with Ionic Liquids

    Article • The Journal of Physical Chemistry, May 2012, American Chemical Society (ACS)

    José Gomes

  163. Unraveling the mechanism of the NO reduction by CO on gold based catalysts

    Article • May 2012, Elsevier

    José Gomes, M. Natalia D. S. Cordeiro

  164. Water Dissociation on Bimetallic Surfaces: General Trends

    Article • The Journal of Physical Chemistry C, April 2012, American Chemical Society (ACS)

    José Gomes, M. Natalia D. S. Cordeiro

  165. On the Need for Spin Polarization in Heterogeneously Catalyzed Reactions on Nonmagnetic Metallic Surfaces

    Article • Journal of Chemical Theory and Computation, April 2012, American Chemical Society (ACS)

    José Gomes, M. Natalia D. S. Cordeiro

  166. Molecular Dynamics Simulation Studies of the Interactions between Ionic Liquids and Amino Acids in Aqueous Solution

    Article • The Journal of Physical Chemistry, February 2012, American Chemical Society (ACS)

    José Gomes

  167. Ionic and radical adsorption on the Au(hkl) surfaces: A DFT study

    Article • Surface Science, January 2012, Elsevier

    José Gomes, M. Natalia D. S. Cordeiro

  168. Catalytic Reactions on Model Gold Surfaces: Effect of Surface Steps and of Surface Doping

    Article • Catalysts, November 2011, MDPI AG

    José Gomes, M. Natalia D. S. Cordeiro

  169. Synthesis and thermochemical study of quinoxaline-N-oxides: enthalpies of dissociation of the N-O bond

    Article • October 2011, Wiley

    José Gomes, Professor Miguel Viveiros

  170. Corrigendum to “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 first anti-retroviral drug” [Eur. J. Med. Chem. 46(4) (2011) 979–992]

    Article • European Journal of Medicinal Chemistry, August 2011, Elsevier

    José Gomes

  171. Molecular docking and 3D-quantitative structure activity relationship analyses of peptidyl vinyl sulfones: Plasmodium Falciparum cysteine proteases inhibitors

    Article • Journal of Computer-Aided Molecular Design, July 2011, Springer Science + Business Media

    José Gomes

  172. On the theoretical understanding of the unexpected O2activation by nanoporous gold

    Article • Chemical Communications, June 2011, Royal Society of Chemistry

    José Gomes, M. Natalia D. S. Cordeiro

  173. Experimental study of heat transfer in natural gas adsorption bed with extended surface

    Article • May 2011, Institute of Electrical & Electronics Engineers (IEEE)

    Joao Pires, José Gomes

  174. Falcipains, Plasmodium falciparum Cysteine Proteases as Key Drug Targets Against Malaria

    Article • Current Medicinal Chemistry, April 2011, Bentham Science Publishers

    José Gomes

  175. 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 first anti-retroviral drug

    Article • European Journal of Medicinal Chemistry, April 2011, Elsevier

    José Gomes

  176. Slow Release of NO by Microporous Titanosilicate ETS-4

    Article • Journal of the American Chemical Society, March 2011, American Chemical Society (ACS)

    José Gomes, Joao Pires

  177. DFT study on the NO oxidation on a flat gold surface model

    Article • Chemical Physics Letters, February 2011, Elsevier

    José Gomes, M. Natalia D. S. Cordeiro

  178. 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

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    José Gomes

  179. Thermochemistry of TM(II) Complexes (TM=Ni, Cu and Zn) and Their Ligands from DFT Calculations

    Article • Current Physical Chemistrye, January 2011, Bentham Science Publishers

    José Gomes

  180. Thermochemistry of TM(II) Complexes (TM=Ni, Cu and Zn) and Their Ligands from DFT Calculations

    Article • Current Physical Chemistry, January 2011, Bentham Science Publishers

    José Gomes

  181. Toward an Understanding of the Aqueous Solubility of Amino Acids in the Presence of Salts: A Molecular Dynamics Simulation Study

    Article • The Journal of Physical Chemistry, December 2010, American Chemical Society (ACS)

    José Gomes

  182. Descriptors controlling the catalytic activity of metallic surfaces toward water splitting

    Article • Journal of Catalysis, November 2010, Elsevier

    José Gomes, M. Natalia D. S. Cordeiro

  183. Experimental and Computational Studies on the Structural and Thermodynamic Properties of Two Sulfur Heterocyclic Keto Compounds

    Article • Journal of Chemical & Engineering Data, November 2010, American Chemical Society (ACS)

    José Gomes

  184. Energetic effects of ether and ketone functional groups in 9,10-dihydroanthracene compound

    Article • October 2010, Elsevier

    José Gomes

  185. DFT study on the reaction of NO oxidation on a stepped gold surface

    Article • Applied Catalysis A General, May 2010, Elsevier

    José Gomes, M. Natalia D. S. Cordeiro

  186. Cluster and periodic DFT calculations of adsorption of hydroxyl on the Au(hkl) surfaces

    Article • Journal of Molecular Structure THEOCHEM, April 2010, Elsevier

    José Gomes, M. Natalia D. S. Cordeiro

  187. Foreword

    Article • Journal of Molecular Structure THEOCHEM, April 2010, Elsevier

    José Gomes

  188. A computational study on the thermochemistry of methylbenzo- and methyldibenzothiophenes

    Article • Journal of Molecular Structure THEOCHEM, April 2010, Elsevier

    José Gomes

  189. Water adsorption and dissociation on the Au(321) stepped surface

    Article • Journal of Molecular Structure THEOCHEM, April 2010, Elsevier

    José Gomes, M. Natalia D. S. Cordeiro

  190. Density functional study of CO and NO adsorption on Ni-doped MgO(100)

    Article • The Journal of Chemical Physics, March 2010, American Institute of Physics

    José Gomes

  191. Adsorption of Xe atoms on the TiO2(110) surface: A density functional study

    Article • Surface Science, February 2010, Elsevier

    José Gomes

  192. Molecular energetics of 4-methyldibenzothiophene: An experimental study

    Article • February 2010, Elsevier

    José Gomes

  193. Energetic Studies and Phase Diagram of Thioxanthene

    Article • The Journal of Physical Chemistry A, November 2009, American Chemical Society (ACS)

    José Gomes

  194. Influence of step sites in the molecular mechanism of the water gas shift reaction catalyzed by copper

    Article • Journal of Catalysis, November 2009, Elsevier

    José Gomes, M. Natalia D. S. Cordeiro

  195. Combined experimental and computational study of the energetics of methylindoles

    Article • November 2009, Elsevier

    José Gomes

  196. Revisiting dibenzothiophene thermochemical data: Experimental and computational studies

    Article • November 2009, Elsevier

    José Gomes

  197. Thermochemistry of Bithiophenes and Thienyl Radicals. A Calorimetric and Computational Study

    Article • The Journal of Physical Chemistry A, October 2009, American Chemical Society (ACS)

    José Gomes

  198. Energetic studies of two oxygen heterocyclic compounds Xanthone and tetrahydro-γ-pyrone

    Article • Journal of Thermal Analysis and Calorimetry, August 2009, Springer Science + Business Media

    José Gomes

  199. Effect of the exchange-correlation potential and of surface relaxation on the description of the H2O dissociation on Cu(111)

    Article • The Journal of Chemical Physics, June 2009, American Institute of Physics

    José Gomes

  200. The Role of Preadsorbed Atomic Hydrogen in the NO Dissociation on a Zigzag Stepped Gold Surface: A DFT Study

    Article • The Journal of Physical Chemistry C, May 2009, American Chemical Society (ACS)

    José Gomes, M. Natalia D. S. Cordeiro

  201. 2- and 3-Acetylpyrroles: A Combined Calorimetric and Computational Study

    Article • The Journal of Physical Chemistry A, April 2009, American Chemical Society (ACS)

    José Gomes

  202. Theoretical Study on the Stability of Formylphenol and Formylaniline Compounds and Corresponding Radicals: O−H or N−H vs C−H Bond Dissociation

    Article • The Journal of Physical Chemistry A, February 2009, American Chemical Society (ACS)

    José Gomes

  203. Erratum: “Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001)” [J. Chem. Phys. 129, 124710 (2008)]

    Article • The Journal of Chemical Physics, February 2009, American Institute of Physics

    José Gomes

  204. Molecular Dynamics Simulation of the Early Stages of the Synthesis of Periodic Mesoporous Silica

    Article • The Journal of Physical Chemistry, January 2009, American Chemical Society (ACS)

    José Gomes, M. Natalia D. S. Cordeiro

  205. 1H–1H double-quantum CRAMPS NMR at very-fast MAS (νR=35kHz): A resolution enhancement method to probe 1H–1H proximities in solids

    Article • Journal of Magnetic Resonance, January 2009, Elsevier

    José Gomes

  206. The enthalpies of dissociation of the NO bonds in two quinoxaline derivatives

    Article • Journal of Physical Organic Chemistry, January 2009, Wiley

    José Gomes

  207. Experimental and Computational Study on the Molecular Energetics of Indoline and Indole

    Article • The Journal of Physical Chemistry A, November 2008, American Chemical Society (ACS)

    José Gomes

  208. DFT Study of the CO Oxidation on the Au(321) Surface

    Article • The Journal of Physical Chemistry C, October 2008, American Chemical Society (ACS)

    José Gomes, M. Natalia D. S. Cordeiro

  209. Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001)

    Article • The Journal of Chemical Physics, September 2008, American Institute of Physics

    José Gomes

  210. Gas-phase molecular structure and energetics of anionic silicates

    Article • Geochimica et Cosmochimica Acta, September 2008, Elsevier

    José Gomes, M. Natalia D. S. Cordeiro

  211. Standard molar enthalpies of formation of 2-, 3- and 4-cyanobenzoic acids

    Article • August 2008, Elsevier

    José Gomes

  212. Standard molar enthalpies of formation of dimethylbenzophenones

    Article • Journal of Physical Organic Chemistry, May 2008, Wiley

    José Gomes

  213. Combined experimental and computational thermochemistry of isomers of chloronitroanilines

    Article • February 2008, Elsevier

    José Gomes

  214. DFT study of the Au(321) surface reconstruction by consecutive deposition of oxygen atoms

    Article • Surface Science, January 2008, Elsevier

    José Gomes, M. Natalia D. S. Cordeiro

  215. Azomethane Decomposition Catalyzed by Pt(111):  An Example of Anti-Brönsted−Evans−Polanyi Behavior

    Article • The Journal of Physical Chemistry C, January 2008, American Chemical Society (ACS)

    José Gomes

  216. Molecular Simulation of Silica/Surfactant Self-Assembly in the Synthesis of Periodic Mesoporous Silicas

    Article • Journal of the American Chemical Society, December 2007, American Chemical Society (ACS)

    José Gomes, M. Natalia D. S. Cordeiro

  217. Experimental and Computational Studies on the Molecular Energetics of Chlorobenzophenones

    Article • The Journal of Physical Chemistry, November 2007, American Chemical Society (ACS)

    José Gomes

  218. Adsorption of Atomic and Molecular Oxygen on the Au(321) Surface:  DFT Study

    Article • The Journal of Physical Chemistry C, October 2007, American Chemical Society (ACS)

    José Gomes, M. Natalia D. S. Cordeiro

  219. Exploring the molecular mechanisms of reactions at surfaces

    Article • Russian Journal of Physical Chemistry B, August 2007, Pleiades Publishing Ltd

    José Gomes

  220. Molecular Energetics of Cytosine Revisited:  A Joint Computational and Experimental Study

    Article • The Journal of Physical Chemistry A, August 2007, American Chemical Society (ACS)

    José Gomes

  221. Experimental and Computational Study of the Thermochemistry of the Fluoromethylaniline Isomers

    Article • The Journal of Physical Chemistry, June 2007, American Chemical Society (ACS)

    José Gomes

  222. Unanticipated Stereoselectivity in the Reaction of Primaquine α-Aminoamides with Substituted Benzaldehydes:  A Computational and Experimental Study †

    Article • The Journal of Organic Chemistry, May 2007, American Chemical Society (ACS)

    Rui Moreira, José Gomes

  223. Thermochemical Studies on 3-Methyl-quinoxaline-2-carboxamide-1,4-dioxide Derivatives:  Enthalpies of Formation and of N−O Bond Dissociation

    Article • The Journal of Physical Chemistry, March 2007, American Chemical Society (ACS)

    José Gomes

  224. Combined Experimental and Computational Study of the Thermochemistry of the Fluoroaniline Isomers

    Article • The Journal of Physical Chemistry, March 2007, American Chemical Society (ACS)

    José Gomes

  225. Comparative Computational and Experimental Study on the Thermochemistry of the Chloropyrimidines

    Article • The Journal of Physical Chemistry, February 2007, American Chemical Society (ACS)

    José Gomes

  226. Experimental Thermochemical Study of 6-Chloro-2,3-dimethylquinoxaline 1,4-Dioxide and DFT Evaluation of the N–O Bond Enthalpies in Related Haloquinoxalines

    Article • Bulletin of the Chemical Society of Japan, January 2007, Chemical Society of Japan

    José Gomes

  227. Energetic and structural characterization of 2-R-3-methylquinoxaline-1,4-dioxides (R = benzoyl ortert-butoxycarbonyl): experimental and computational studies

    Article • Journal of Physical Organic Chemistry, January 2007, Wiley

    José Gomes

  228. The thermodynamics of the isomerization of cyanophenol and cyanothiophenol compounds

    Article • Structural Chemistry, December 2006, Springer Science + Business Media

    José Gomes

  229. Computational Study on the Bond Dissociation Enthalpies in the Enolic and Ketonic Forms of β-Diketones:  Their Influence on Metal−Ligand Bond Enthalpies

    Article • The Journal of Physical Chemistry A, December 2006, American Chemical Society (ACS)

    José Gomes

  230. Experimental and Computational Study on the Thermochemistry of Bromoanilines

    Article • Bulletin of the Chemical Society of Japan, December 2006, The Chemical Society of Japan

    José Gomes

  231. Gas-phase enthalpies of formation of the fluorobenzenes family and their dewar isomers from ab initio calculations

    Article • Journal of Molecular Structure THEOCHEM, December 2006, Elsevier

    José Gomes

  232. Reactivity of imidazolidin-4-one derivatives of primaquine: implications for prodrug design

    Article • Tetrahedron, October 2006, Elsevier

    Rui Moreira, Dr Luis F Gouveia, José Gomes

  233. Standard molar enthalpies of formation of methylbenzophenones

    Article • Journal of Physical Organic Chemistry, October 2006, Wiley

    José Gomes

  234. Quinoxaline-1,4-dioxide: Substituent effects on the N–O bond dissociation enthalpy

    Article • Chemical Physics Letters, September 2006, Elsevier

    José Gomes

  235. Experimental and computational study on the thermochemistry of ethylpiperidines

    Article • August 2006, Elsevier

    José Gomes

  236. Experimental and Computational Investigation of the Thermochemistry of the Six Isomers of Dichloroaniline

    Article • The Journal of Physical Chemistry A, July 2006, American Chemical Society (ACS)

    José Gomes

  237. Thermochemistry of nitronaphthalenes and nitroanthracenes

    Article • June 2006, Elsevier

    José Gomes

  238. A computational study on the enhanced stabilization of aminophenol derivatives by internal hydrogen bonding

    Article • Chemical Physics, May 2006, Elsevier

    José Gomes

  239. Combined Experimental and Computational Study of the Thermochemistry of Methylpiperidines

    Article • The Journal of Organic Chemistry, May 2006, American Chemical Society (ACS)

    José Gomes

  240. Experimental and computational study on the thermochemistry of the isomers of iodoaniline and diiodoaniline

    Article • Chemical Physics Letters, May 2006, Elsevier

    José Gomes

  241. Thermochemistry of some alkylsubstituted anthracenes

    Article • April 2006, Elsevier

    José Gomes

  242. Energetics of the N−O Bonds in 2-Hydroxyphenazine-di-N-oxide

    Article • The Journal of Physical Chemistry, August 2005, American Chemical Society (ACS)

    José Gomes

  243. Experimental and Computational Investigation of the Energetics of the Three Isomers of Monochloroaniline

    Article • The Journal of Physical Chemistry, July 2005, American Chemical Society (ACS)

    José Gomes

  244. Adsorption of Ar atoms on the relaxed defect-freeTiO2(110)surface

    Article • Physical Review B, June 2005, American Physical Society (APS)

    José Gomes

  245. Gas-phase thermochemistry of chloropyridines

    Article • Chemical Physics Letters, April 2005, Elsevier

    José Gomes

  246. Gas-phase acidity of sulfonamides: implications for reactivity and prodrug design

    Article • Tetrahedron, March 2005, Elsevier

    José Gomes

  247. Density functional theory study on the thermodynamic properties of aminophenols

    Article • International Journal of Quantum Chemistry, January 2005, Wiley

    José Gomes

  248. Thermochemistry of Small Organosulfur Compounds from ab Initio Calculations

    Article • The Journal of Physical Chemistry A, December 2004, American Chemical Society (ACS)

    José Gomes

  249. Density Functional Theory Study of Co, Rh, and Ir Atoms Deposited on the α-Al2O3(0001) Surface

    Article • The Journal of Physical Chemistry, September 2004, American Chemical Society (ACS)

    José Gomes

  250. On the geometric structure of the (0001) hematite surface

    Article • Surface Science, June 2004, Elsevier

    José Gomes

  251. Kinetics and Mechanism of Hydrolysis of N -Acyloxymethyl Derivatives of Azetidin-2-one

    Article • The Journal of Organic Chemistry, May 2004, American Chemical Society (ACS)

    Rui Moreira, José Gomes

  252. Topological analysis of the metal-support interaction: the case of Pd atoms on oxide surfaces

    Article • Chemical Physics Letters, April 2004, Elsevier

    José Gomes

  253. Solvent and Structural Effects in the N−H Bond Homolytic Dissociation Energy

    Article • The Journal of Physical Chemistry A, March 2004, American Chemical Society (ACS)

    José Gomes

  254. Theoretical study of bulk and surface oxygen and aluminum vacancies in α − Al 2 O 3

    Article • Physical Review B, February 2004, American Physical Society (APS)

    José Gomes

  255. Thermochemistry of 2-amino-3-quinoxalinecarbonitrile-1,4-dioxide. Evaluation of the mean dissociation enthalpy of the (N–O) bond

    Article • Organic & Biomolecular Chemistry, January 2004, Royal Society of Chemistry

    José Gomes

  256. Thermochemical and structural studies of Cu(II) and Ni(II) complexes with N,N-diethyl-N′-pivaloylthiourea

    Article • Inorganica Chimica Acta, December 2003, Elsevier

    José Gomes

  257. Amino acids as selective sulfonamide acylating agents

    Article • Tetrahedron, September 2003, Elsevier

    Rui Moreira, José Gomes

  258. Standard molar enthalpies of formation, vapour pressures, and enthalpies of sublimation of 2-chloro-4-nitroaniline and 2-chloro-5-nitroaniline

    Article • August 2003, Elsevier

    José Gomes

  259. Adsorption of Small Palladium Clusters on the Relaxed α-Al2O3(0001) Surface

    Article • The Journal of Physical Chemistry, June 2003, American Chemical Society (ACS)

    José Gomes

  260. Density functional theory study on the structure of bis(1,1-diethyl-3-benzoyl-thioureato) copper(II). Planar or distorted tetrahedral CuS2O2 conformation?

    Article • Inorganic Chemistry Communications, February 2003, Elsevier

    José Gomes

  261. Gas-Phase Thermodynamic Properties of Dichlorophenols Determined from Density Functional Theory Calculations

    Article • The Journal of Physical Chemistry A, February 2003, American Chemical Society (ACS)

    José Gomes

  262. Interaction of Pd with α − Al 2 O 3 ( 0001 ) : A case study of modeling the metal-oxide interface on complex substrates

    Article • March 2002, American Physical Society (APS)

    José Gomes

  263. Surface model and exchange-correlation functional effects on the description of Pd/α-Al2O3(0001)

    Article • The Journal of Chemical Physics, January 2002, American Institute of Physics

    José Gomes

  264. The Adsorption of Nitromethane on the Au (111) Surface

    Article • International Journal of Molecular Sciences, November 2001, MDPI AG

    José Gomes

  265. The structural relaxation of the α-Al2O3(0001) – an investigation of potential errors

    Article • Chemical Physics Letters, June 2001, Elsevier

    José Gomes

  266. First-principles study of the adsorption of formaldehyde on the clean and atomic oxygen covered Cu(1 1 1) surface

    Article • Journal of Molecular Catalysis A Chemical, May 2001, Elsevier

    José Gomes

  267. A DFT study of the methanol oxidation catalyzed by a copper surface

    Article • Surface Science, January 2001, Elsevier

    José Gomes

  268. Elementary Steps of Catalytic Processes on Metallic and Bimetallic Surfaces

    Article • January 2001, Springer Science + Business Media

    José Gomes

  269. Article • January 2001, Springer Science + Business Media

    José Gomes

  270. Comparative study of geometry and bonding character for methoxy radical adsorption on noble metals

    Article • Journal of Molecular Structure THEOCHEM, May 2000, Elsevier

    José Gomes

  271. Adsorption of the formyl species on transition metal surfaces

    Article • Journal of Electroanalytical Chemistry, March 2000, Elsevier

    José Gomes

  272. A theoretical study of dioxymethylene, proposed as intermediate in the oxidation of formaldehyde to formate over copper

    Article • Surface Science, February 2000, Elsevier

    José Gomes

  273. Methoxy radical reaction to formaldehyde on clean and hydroxy radical-covered copper (111) surfaces: a density functional theory study

    Article • Surface Science, December 1999, Elsevier

    José Gomes

  274. A DFT study of dioxymethylene adsorption on the copper (111) surface

    Article • Electrochimica Acta, November 1999, Elsevier

    José Gomes

  275. Adsorption of the formate species on copper surfaces: a DFT study

    Article • Surface Science, July 1999, Elsevier

    José Gomes

  276. Cluster model study of methoxy radical adsorption on the Cu (111) surface

    Article • Journal of Molecular Structure THEOCHEM, April 1999, Elsevier

    José Gomes