J. R. B. Gomes

Critical Assessment of Diffusion Coefficients of Benzene and Its Derivatives in Supercritical Carbon Dioxide: Experimental Data, Molecular Dynamics Simulations, and Modeling
W. Rios, José R. B. Gomes, C. M. Silva
J. Mol. Liq., 415 (2024) 126355. [open access]

Identifying the presence of subsurface oxygen on the Ti₃C₂ MXene using H₂O as a probe molecule: a DFT study
J. D. Gouveia, José R. B. Gomes
Comput. Theor. Chem., 1239 (2024) 114761. [open access]

The Dipole Moment of Supercritical Water - Local vs. Mean-field Polarisation Contributions
Z. MacPherson, José R. B. Gomes, M. Jorge, L. Lue
Mol. Phys., (2024) accepted for publication. [open access]

DATACORTECH: Artificial Intelligence Platform for the Virtual Screen of Aluminum Corrosion Inhibitors
T. L. P. Galvão, I. Ferreira, F. Maia, José R. B. Gomes, J. Tedim
npj Mater. Degrad., 8 (2024) 70. [open access]

Single-atom catalysts based on the Mo₂CO₂ MXene for CO oxidation
J. D. Gouveia, José R. B. Gomes
Adv. Theor. Simul., 7 (2024) 2400342. [link]

Effect of surface composition on the stability of Ti- and V-based oxycarbide and oxynitride MXenes
J. D. Gouveia, José R. B. Gomes
Mater. Today Phys., 46 (2024) 101481. [open access]

Quantifying the Uncertainty of Force Field Selection on Adsorption Predictions in MOFs
C. McCready, K. Sladekova, S. Conroy, José R. B. Gomes, A. J. Fletcher, M. Jorge
J. Chem. Theory Comput, 20 (2024) 4869. [open access]

Amplified sensing of nitrogen dioxide with a phosphate-doped reduced graphene oxide powder
B. E. Hasanov, J. Casanova-Chafer, G. Deokar, J. D. Gouveia, S. Nematulloev, José R. B. Gomes, E. Llobet, P. M. F. J. Costa
Carbon, 226 (2024) 119207. [open access]

Cu-doped polymeric carbon nitrides: structural and electronic properties and sensitivity to flue gas
J. D. Gouveia, José R. B. Gomes
Surf. Interfaces, 46 (2024) 104114. [open access]

Natural Polymer-Polyphenol Bioadhesive Coacervate with Stable Wet Adhesion, Antibacterial Activity, and On-Demand Detachment
M. M. A. Sacramento, M. B. Oliveira, José R. B. Gomes, J. Borges, B. R. Freedman, D. J. Mooney, J. M. M. Rodrigues, J. F. Mano
Adv. Healthc. Mater. 13 (2024) 2304587. [open access]

Structural and electronic properties of the titanium carbide MXene with variable sublattice oxygen composition
J. D. Gouveia, José R. B. Gomes
Surf. Interfaces, 46 (2024) 103920. [open access]

Multiscale computational approaches towards the understanding of materials
M. Bordonhos, T. L. P. Galvão, José R. B. Gomes, J. D. Gouveia, M. Jorge, M. Lourenço, J. M. Pereira, G. Pérez-Sánchez, M. L. Pinto, C. M. Silva, J. Tedim, B. Zêzere
Adv. Theor. Simul., 6 (2023) 2200628. [open access]
Special Issue: Computational Materials Science, Ed., M. Pavone, M. Caspary-Toroker

The determining role of T_x species in the catalytic potential of MXenes: water adsorption and dissociation on Mo₂CT_x
J. D. Gouveia, José R. B. Gomes
Catal. Today, 424 (2023) 113848. [open access]
Special Issue: Commemorative contributions for the 30 years of the Catalysis and Porous Materials Division of the Portuguese Chemical Society (SPQ)

MXene-supported transition metal single-atom catalysts for nitrogen dissociation
J. D. Gouveia, H. Rocha, José R. B. Gomes
Mol. Catal., 547 (2023) 113373. [open access]

Diffusion coefficients of bioactive compounds in sub/supercritical CO₂ and CO₂/ethanol mixtures from molecular dynamics simulations
B. Zêzere, W. Q. Rios, I. Portugal, C. M. Silva, José R. B. Gomes
J. Mol. Liq., 384 (2023) 122096. [open access]

Polarization-Consistent Force Field for Ketones
M. C. Barrera, J. Cree, José R. B. Gomes, M. Jorge
J. Mol. Liq., 383 (2023) 122070. [open access]
Special Issue: Selective Contributions from the Chemistry Physics and Biology of Colloids and Interfaces

Influence of ethanol parametrization on diffusion coefficients using OPLS-AA force field
B. Zêzere, T. V. B. Fonseca, I. Portugal, M. M. Q. Simões, C. M. Silva, José R. B. Gomes
Int. J. Mol. Sci., 24 (2023) 7316. [open access]

Multicomponent diffusivities in supercritical and liquid ternary systems
B. Zêzere, I. Portugal, José R. B. Gomes, C. M. Silva
J. Supercrit. Fluids, 196 (2023) 105881. [open access]

Effect of the surface termination on the adsorption of flue gas by the titanium carbide MXene
J. D. Gouveia, José R. B. Gomes
Mater. Today Chem. 29 (2023) 101441. [open access]

Diffusivities of ketones and aldehydes in liquid ethanol by molecular dynamics simulations
B. Zêzere, I. Portugal, C. M. Silva, José R. B. Gomes
J. Mol. Liquids, 371 (2023) 121068. [open access]

Salt Effects on the Solubility of Aromatic and Dicarboxylic Amino Acids in Water
M. Aliyeva, P. Brandão, José R. B. Gomes, J. A. P. Coutinho, C. Held, O. Ferreira, S. P. Pinho
J. Chem. Thermodynamics, 177 (2023) 106929. [link]

Layered double hydroxides for corrosion-related applications - Main developments from 20 years of research at CICECO
J. Tedim, T. L. P. Galvão, K. Yasakau, A. C. Bastos, José R. B. Gomes, M. G. Ferreira
Front. Chem., 10 (2022) 1048313. [open access]

Molecular Dynamics Model to Explore the Initial Stages of Anion-Exchange involving Layer Double Hydroxide Particles
G. Novell-Leruth, A. Kuznetsova, J. Tedim, José R. B. Gomes, T. L. P. Galvão
Nanomaterials, 12 (2022) 4039. [open access]

Diffusivities of linear unsaturated ketones and aldehydes in compressed liquid ethanol
B. Zêzere, S. Buchgeister, S. Faria, I. Portugal, José R. B. Gomes, C. M. Silva
J. Mol. Liquids, 367 (2022) 120480. [link]

Transition metal atom adsorption on the titanium carbide MXene: Trends across the periodic table for the bare and O-terminated surfaces
H. Rocha, J. D. Gouveia, José R. B. Gomes
Phys. Rev. Mater., 6 (2022) 105801. [link]

Modeling Tracer Diffusion Coefficients of Any Type of Solutes in Polar and Non-Polar Dense Solvents
B. Zêzere, I. Portugal, José R. B. Gomes, C. M. Silva
Materials, 15 (2022) 6416. [open access]

Surface and trapping energies as predictors for the photocatalytic degradation of aromatic organic pollutants
S. Dudziak, M. Kowalkinska, J. Karczewski, M. Pisarek, J. D. Gouveia, José R. B. Gomes, A. Zielinska-Jurek
J. Phys. Chem. C, 126 (2022) 14859. [link]

MXenes à la Carte: Tailoring the Epitaxial Growth Alternating Nitrogen and Transition Metal Layers
J. D. Gouveia, Á. Morales-García, F. Viñes, José R. B. Gomes, F. Illas
ACS Nano, 16 (2022) 12541. [open access]

CORDATA: An Open Data Management Web Application to Select Corrosion Inhibitors
T. L. P. Galvão, I. Ferreira, A. Kuznetsova, G. Novell-Leruth, C. Song, C. Feiler, S. Lamaka, C. Rocha, F. Maia, M. Zheludkevich, José R. B. Gomes, J. Tedim
npj Mater. Degrad., 6 (2022) 48. [open access]

Solubilities of Amino Acids in Aqueous Solutions of Chloride or Nitrate Salts of Divalent (Mg²⁺ or Ca²⁺) Cations
M. Aliyeva, P. Brandão, José R. B. Gomes, J. A. P. Coutinho, O. Ferreira, S. P. Pinho
J. Chem. Eng. Data, 67 (2002) 1565. [link]

Moisture effect on the separation of CO₂/CH₄ mixtures with amine-functionalised porous silicas
M. Pacheco, M. Bordonhos, M. Sardo, R. Afonso, José R. B. Gomes, L. Mafra, M. L. Pinto
Chem. Eng. J., 443 (2022) 136271. [open access]

The Dipole Moment of Alcohols in the Liquid Phase and in Solution
M. Jorge, José R. B. Gomes, M. C. Barrera
J. Mol. Liquids, 356 (2022) 119033. [open access]

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^-, NO₃^-)
M. Aliyeva, P. Brandão, José R. B. Gomes, J. A. P. Coutinho, O. Ferreira, S. P. Pinho
Ind. Eng. Chem. Res., 61 (2022) 5620. [link]

Structural and energetic properties of vacancy defects in MXene surfaces
J. D. Gouveia, José R. B. Gomes
Phys. Rev. Mater., 6 (2022) 024004. [link]

Sticky-MARTINI: A Reactive Coarse-Grained Model for Molecular Dynamics Simulations of Silica Polymerization
A. P. Carvalho, S. M. Santos, G. Pérez-Sánchez, J. D. Gouveia, José R. B. Gomes, M. Jorge
npj Comput. Mater., 8 (2022) 49. [open access]

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
A. Zubi, H. A Alnafisah, S. Turega, I. Marques, José R. B. Gomes, J. A. Thomas, V. Félix
Chem. Eur. J., 28 (2022) e20210246. [link]

New Force-Field for Organosilicon Molecules in the Liquid Phase
M. Jorge, A. Milne, M. C. Barrera, José R. B. Gomes
ACS Phys. Chem. Au, 1 (2021) 54. [open access]

Carbon Capture and Usage by MXenes
R. Morales-Salvador, J. D. Gouveia, Á Morales-García, F. Viñes, José R. B. Gomes, F. Illas
ACS Catal. 11 (2021) 11248. [open access]

Catalytic Reactions for H₂ Production on Multimetallic Surfaces: A Review
R. V. Afonso, J. D. Gouveia, José R. B. Gomes
J. Phys. Energy, 3 (2021) 032016. [open access]
Invited Review Article

Concepts, models and methods in computational heterogeneous catalysis illustrated through CO₂ conversion
Á. Morales-García, F. Viñes, José R. B. Gomes, F. Illas
Wiley Interdiscip. Rev. Comput. Mol. Sci., 11 (2021) e1530. [link]
Invited Review Article

Exploring periodic mesoporous organosilicas for ethane-ethylene adsorption-separation
M. Bordonhos, M. A. O. Lourenço, José R. B. Gomes, P. Ferreira, Moisés L. Pinto
Micropor. Mesopor. Mat., 310 (2021) 110975. [link]

CO₂ and CH₄ adsorption on periodic mesoporous organosilica: A DFT study
M. A. O. Lourenço, P. Ferreira, José R. B. Gomes
Mater. Today Commun., 26 (2021) 102088. [link]

Unravelling moisture-induced CO₂ chemisorption mechanisms in amine-modified silica sorbents at the molecular scale
M. Sardo, R. Afonso, J. Juźków, M. Pacheco, M. Bordonhos, M. L. Pinto, José R. B. Gomes, L. Mafra
J. Mater. Chem. A, 9 (2021) 5542. [link]

The Ti₂CO₂ MXene as a nucleobase 2D sensor: a first-principles study
J. D. Gouveia, G. Novell-Leruth, F. Viñes, F. Illas, José R. B. Gomes
Appl. Surf. Sci., 544 (2021) 148946. [link]

Multifunctionality in an Ion-Exchanged Porous Metal-Organic Framework
S. M. F. Vilela, J. A. R. Navarro, P. Barbosa, R. F. Mendes, G. Pérez-Sánchez, H. Nowell, D. Ananias, F. Figueiredo, José R. B. Gomes, J. P. C. Tomé, F. A. Almeida Paz
J. Am. Chem. Soc., 143 (2021) 1365. [link]

Diffusion of quercetin in compressed liquid ethyl acetate and ethanol
B. Zêzere, J. Iglésias, I. Portugal, José R. B. Gomes, C. M. Silva
J. Mol. Liquids, 324 (2021) 114714. [link]

Self-Consistent Electrostatic Embedding for Liquid Phase Polarization
M. Jorge, José R. B. Gomes, Andrew W. Milne
J. Mol. Liquids, 322 (2021) 114550. [link]

Revisiting Tracer Liu-Silva-Macedo model for binary diffusion coefficient using the largest database of liquid and supercritical systems
B. Zêzere, I. Portugal, José R. B. Gomes, Carlos M. Silva
J. Supercrit. Fluid., 168 (2021) 105073. [link]

Unveiling the local structure of 2-mercaptobenzothiazole intercalated in (Zn₂Al) layered double hydroxides
G. Novell-Leruth, G. Pérez-Sánchez, T. L. P. Galvão, D. Boiba, P. Syargei, J. Carneiro, J. Tedim, José R. B. Gomes
Appl. Clay Sci., 198 (2020) 105842. [link]

First-principles calculations of the adsorption behavior of amino acids on a titanium carbide MXene
J. D. Gouveia, G. Novell-Leruth, P. Reis, F. Viñes, F.Illas, José R. B. Gomes
ACS Appl. Bio Mater., 3 (2020) 5913. [link]

Mesoscale model of the synthesis of periodic mesoporous benzene-silica
J. D. Gouveia, G. Pérez-Sánchez, S. M. Santos, A. P. Carvalho, José R. B. Gomes, M. Jorge
J. Mol. Liquids, 316 (2020) 113861. [link]

Surface Enhanced Raman Scattering Due to a Synergistic Effect in ZnS and Graphene Oxide
J. Lopes, S. Fateixa, A. Estrada, J. D. Gouveia, José R. B. Gomes, T. Trindade
J. Phys. Chem. C, 124 (2020) 12742. [link]

MXenes atomic layer stacking phase transitions and their chemical activity consequences
J. D. Gouveia, F. Viñes, F.Illas, José R. B. Gomes
Phys. Rev. Materials, 4 (2020) 054003. [link]

Facile Heterogeneously Catalyzed Nitrogen Fixation by MXenes
J. D. Gouveia, Á. Morales-García, F. Viñes, José R. B. Gomes, F. Illas
ACS Catal., 10 (2020) 5049. [link]

The Cation Effect on the Solubility of Glycylglycine and N-Acetylglycine in Aqueous Solution: Experimental and Molecular Dynamics Studies
G. Pérez-Sánchez, Y. S. Santos, O. Ferreira, J. A. P. Coutinho, José R. B. Gomes, S. P. Pinho
J. Mol. Liq., 310 (2020) 113044. [link]

Non-ionic hydrophobic eutectics - versatile solvents for tailored metal separation and valorisation
N. Schaeffer, J. H. F. Conceição, M. A. R. Martins, M. C. Neves, G. Pérez-Sánchez, José R. B. Gomes, N. Papaiconomou, J. A. P. Coutinho
Green Chem., 22 (2020) 2810. [link]

Novel insights on biomass delignification with acidic deep eutectic solvents: a mechanistic study of ß-O-4 ether bond cleavage and the role of the halide counterion on the catalytic performance
A. M. da Costa Lopes, José R. B. Gomes, J. A. P. Coutinho, A. Silvestre
Green Chem., 22 (2020) 2474. [link]

Elucidating Structure-Property Relationships in Aluminum Alloy Corrosion Inhibitors by Machine Learning
T. L. P. Galvão, G. Novell-Leuth, A. Kuznetsova, J. Tedim, José R. B. Gomes
J. Phys. Chem. C, 124 (2020) 5624. [link]
Virtual Special Issue: Machine Learning in Physical Chemistry

Cinnamic derivatives as antitubercular agents: characterization by quantitative structure-activity relationship studies
C. Teixeira, C. Ventura, José R. B. Gomes, P. Gomes, F. Martins
Molecules, 25 (2020) 456. [link]

A Computational Study of the Interaction of C2 Hydrocarbons with CuBTC
R. Afonso, J. Toda, José R. B. Gomes, M. Fischer, C. Campbell, M. Jorge
Comput. Mater. Sci., 173 (2020) 109438. [link]

The Effect of Atomic Point Charges on Adsorption Isotherms of CO₂ and Water in Metal Organic Frameworks
K. Sladekova, C. Campbell, C. Grant, A. J. Fletcher, José R. B. Gomes, M. Jorge
Adsorption, 26 (2020) 663. [open access]

MXenes as promising catalysts for water dissociation
J. D. Gouveia, Á. Morales-García, F. Viñes, F. Illas, José R. B. Gomes
Appl. Catal. B.: Environ., 260 (2020) 118191. [link]

Measurement of astaxanthin and squalene diffusivities in compressed liquid ethyl acetate by Taylor-Aris dispersion method
B. Zêzere, J. M. Silva, I. Portugal, José R. B. Gomes, C. M. Silva
Sep. Purif. Technol., 234 (2020) 116046. [link]

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