José Gomes
My co-authors include
Dr Pedro Carvalho
Professor Joao AP Coutinho
Dr Michael Fischer
My Publications
A DFT study on the interaction of small molecules with alkali metal ion-exchanged ETS-10
Zeitschrift für Kristallographie - Crystalline Materials
July 2019
Enhancement of Ethane Selectivity in Ethane–Ethylene Mixtures by Perfluoro Groups in Zr...
ACS Applied Materials & Interfaces
July 2019
Unravelling the Structure of Chemisorbed CO2 Species in Mesoporous Aminosilicas: A Crit...
Environmental Science & Technology
February 2019
Pyrolyzed chitosan-based materials for CO2/CH4 separation
Chemical Engineering Journal
January 2019
Mechanisms of Phase Separation in Temperature−Responsive Acidic Aqueous Biphasic Systems
Physical Chemistry Chemical Physics
January 2019
Implicit solvent effects in the determination of Brønsted–Evans–Polanyi relationships f...
Physical Chemistry Chemical Physics
January 2019
Hydrogen bonding networks in gabapentin protic pharmaceutical salts: NMR and in silico ...
Organic Magnetic Resonance
December 2018
New Model for Adsorption of Polar Molecules in MOFs with Unsaturated Metal Sites
The Journal of Physical Chemistry Letters
June 2018
Modelling the self-assembly of silica-based mesoporous materials
Molecular Simulation
January 2018
Flue gas adsorption on periodic mesoporous phenylene-silica: a DFT approach
Physical Chemistry Chemical Physics
January 2018
Mechanism of ionic-liquid-based acidic aqueous biphasic system formation
Physical Chemistry Chemical Physics
January 2018
Energetic and reactivity properties of 9,10-dihydroacridine and diphenylamine: A compar...
December 2017
Water dissociation on multimetallic catalysts
Applied Catalysis B Environmental
December 2017
Periodic mesoporous organosilica with low thiol density – a safer material to trap Hg(I...
Journal of Environmental Chemical Engineering
October 2017
Microwave-assisted N , N -dialkylation of amine-functionalized periodic mesoporous phe...
Microporous and Mesoporous Materials
September 2017
Carbonization of periodic mesoporous phenylene- and biphenylene-silicas for CO 2 /CH 4 ...
Carbon
August 2017
Simple, mono and bifunctional periodic mesoporous organosilicas for removal of priority...
Chemical Engineering Journal
August 2017
Selectivity for CO 2 over CH 4 on a functionalized periodic mesoporous phenylene-sili...
Chemical Physics Letters
March 2017
Thermochemical studies on two alkyl-bulky substituted xanthene derivatives: 9,9-dimethy...
March 2017
Molecular Simulations of the Synthesis of Periodic Mesoporous Silica Phases at High Sur...
The Journal of Physical Chemistry C
February 2017
How Density Functional Theory Surface Energies May Explain the Morphology of Particles...
The Journal of Physical Chemistry C
January 2017
Understanding Polymorphic Control of Pharmaceuticals Using Imidazolium-Based Ionic Liqu...
Crystal Growth & Design
January 2017
Adsorption of CO on the rutile TiO2(110) surface: a dispersion-corrected density functi...
Physical Chemistry Chemical Physics
January 2017
Corrosion inhibition of copper in aqueous chloride solution by 1H-1,2,3-triazole and 1,...
Physical Chemistry Chemical Physics
January 2017
Prediction of metallic nanotube reactivity for H2O activation
Physical Chemistry Chemical Physics
January 2017
Structure of Chemisorbed CO2 Species in Amine-Functionalized Mesoporous Silicas Studied...
Journal of the American Chemical Society
December 2016
A Transferable Model for Adsorption in MOFs with Unsaturated Metal Sites
The Journal of Physical Chemistry C
December 2016
Insights into CO2 and CH4 Adsorption by Pristine and Aromatic Amine-Modified Periodic M...
The Journal of Physical Chemistry C
June 2016
Effect of the Exchange-Correlation Potential on the Transferability of Brønsted–Evans–P...
Journal of Chemical Theory and Computation
April 2016
Multiscale Model for the Templated Synthesis of Mesoporous Silica: The Essential Role o...
Chemistry of Materials
April 2016
Control of crystallite and particle size in the synthesis of layered double hydroxides:...
April 2016
A computational UV–Vis spectroscopic study of the chemical speciation of 2-mercaptobenz...
Theoretical Chemistry Accounts
March 2016
Interaction of CO2 and CH4 with Functionalized Periodic Mesoporous Phenylene–Silica: Pe...
The Journal of Physical Chemistry C
February 2016
Striking HIV-1 Entry by Targeting HIV-1 gp41. But, Where Should We Target?
PLoS ONE
January 2016
Methanol dissociation on bimetallic surfaces: validity of the general Brønsted–Evans–Po...
RSC Advances
January 2016
Molecular dynamics simulation of diffusion coefficients and structural properties of ke...
The Journal of Supercritical Fluids
January 2016
Why are some cyano-based ionic liquids better glucose solvents than water?
Physical Chemistry Chemical Physics
January 2016
Evaluation of the GROMOS 56ACARBO Force Field for the Calculation of Structural, Volume...
The Journal of Physical Chemistry
November 2015
Vapor–Liquid Equilibria of Imidazolium Ionic Liquids with Cyano Containing Anions with ...
The Journal of Physical Chemistry
August 2015
Mechanistic Study of Carbon Monoxide Methanation over Pure and Rhodium- or Ruthenium-Do...
The Journal of Physical Chemistry C
July 2015
Effect of van der Waals interactions in the DFT description of self-assembled monolayer...
Theoretical Chemistry Accounts
May 2015
A density functional theory study on the interaction of paraffins, olefins, and acetyle...
Theoretical Chemistry Accounts
March 2015
Understanding Gas Adsorption Selectivity in IRMOF-8 Using Molecular Simulation
ACS Applied Materials & Interfaces
January 2015
Computational and Experimental Study of the Behavior of Cyano-Based Ionic Liquids in Aq...
The Journal of Physical Chemistry
January 2015
Fischer-Tropsch Synthesis on Multicomponent Catalysts: What Can We Learn from Computer ...
Catalysts
January 2015
Optimization of the time and temperature of the microwave-assisted amination of phenyle...
RSC Advances
January 2015
Understanding the cation specific effects on the aqueous solubility of amino acids: fro...
RSC Advances
January 2015
Turning periodic mesoporous organosilicas selective to CO2/CH4 separation: deposition o...
Journal of Materials Chemistry A
January 2015
“Recycling” Classical Drugs for Malaria
Chemical Reviews
October 2014
Accurate Model for Predicting Adsorption of Olefins and Paraffins on MOFs with Open Met...
Industrial & Engineering Chemistry Research
October 2014
Molecular Simulation of the Adsorption of Methane in Engelhard Titanosilicate Frameworks
Langmuir
June 2014
Interaction of chitosan and chitin with Ni, Cu and Zn ions: A computational study
June 2014
Structural, energetic and reactivity properties of phenoxazine and phenothiazine
June 2014
Interaction of atmospheric gases with ETS-10: A DFT study
Microporous and Mesoporous Materials
May 2014
Generalized Brønsted–Evans–Polanyi relationships and descriptors for O–H bond cleavage ...
Journal of Catalysis
May 2014
Evidence for the Interactions Occurring Between Ionic Liquids and Tetraethylene Glycol ...
The Journal of Physical Chemistry
April 2014
Characterization of systems of thiophene and benzene with ionic liquids
Journal of Molecular Liquids
April 2014
Density Functional Theory Study of the Water Dissociation on Platinum Surfaces: General...
The Journal of Physical Chemistry A
February 2014
Computational approaches to study adsorption in MOFs with unsaturated metal sites
Molecular Simulation
February 2014
Energetics and Reactivity of Morpholine and Thiomorpholine: A Joint Experimental and Co...
Journal of Chemical & Engineering Data
January 2014
“Washing-out” ionic liquids from polyethylene glycol to form aqueous biphasic systems
Physical Chemistry Chemical Physics
January 2014
Understanding the reactivity of metallic nanoparticles: beyond the extended surface mod...
Chemical Society Reviews
January 2014
Water adsorption on a copper formate paddlewheel model of CuBTC: A comparative MP2 and ...
Chemical Physics Letters
November 2013
Toward the discovery of inhibitors of babesipain-1, a Babesia bigemina cysteine proteas...
Journal of Computer-Aided Molecular Design
September 2013
Corrigendum: Cinnamic Acid/Chloroquinoline Conjugates as Potent Agents against Chloroqu...
July 2013
DFT Study of the Adsorption of d - ( l - )Cysteine on Flat and Chiral Stepped Gold Sur...
Langmuir
July 2013
Development of Plasmodium falciparum Protease Inhibitors in the Past Decade (2002–2012)
Current Medicinal Chemistry
July 2013
Salting-in with a Salting-out Agent: Explaining the Cation Specific Effects on the Aque...
The Journal of Physical Chemistry
May 2013
DFT study on the reaction of O2 dissociation catalyzed by gold surfaces doped with tran...
Applied Catalysis A General
May 2013
Universal model for accurate calculation of tracer diffusion coefficients in gas, liqui...
Journal of Chromatography A
May 2013
Dibenzofuran and methyldibenzofuran derivatives: assessment of thermochemical data
Structural Chemistry
April 2013
A DFT study of the NO dissociation on gold surfaces doped with transition metals
The Journal of Chemical Physics
February 2013
Modeling Self-Assembly of Silica/Surfactant Mesostructures in the Templated Synthesis o...
Langmuir
February 2013
N-Cinnamoylated Chloroquine Analogues as Dual-Stage Antimalarial Leads
Journal of Medicinal Chemistry
January 2013
Role of the organic linker in the early stages of the templated synthesis of PMOs
Physical Chemistry Chemical Physics
January 2013
Accounting for van der Waals interactions between adsorbates and surfaces in density fu...
RSC Advances
January 2013
Efeitos energético-estruturais em compostos heteropolicíclicos com oxigénio ou enxofre
Química Nova
January 2013
Structures and energetics of organosilanes in the gaseous phase: a computational study
Theoretical Chemistry Accounts
January 2013
Experimental and computational thermochemical studies of 9-R-xanthene derivatives (ROH,...
November 2012
A computational study on the energetics and reactivity of some xanthene and thioxanthen...
Structural Chemistry
September 2012
Bifunctional Mixed-Lanthanide Cyano-Bridged Coordination Polymers Ln0.5Ln′0.5(H2O)5[W(C...
Inorganic Chemistry
August 2012
Novel cinnamic acid/4-aminoquinoline conjugates bearing non-proteinogenic amino acids: ...
European Journal of Medicinal Chemistry
August 2012
Density functional theory model study of size and structure effects on water dissociati...
The Journal of Chemical Physics
July 2012
Cinnamic Acid/Chloroquinoline Conjugates as Potent Agents against Chloroquine-Resistant...
June 2012
Combining Multinuclear High-Resolution Solid-State MAS NMR and Computational Methods fo...
The Journal of Physical Chemistry A
June 2012
Modeling Adsorption in Metal–Organic Frameworks with Open Metal Sites: Propane/Propylen...
Langmuir
June 2012
The Origin of the LCST on the Liquid–Liquid Equilibrium of Thiophene with Ionic Liquids
The Journal of Physical Chemistry
May 2012
On the Need for Spin Polarization in Heterogeneously Catalyzed Reactions on Nonmagnetic...
Journal of Chemical Theory and Computation
May 2012
Unraveling the mechanism of the NO reduction by CO on gold based catalysts
May 2012
Water Dissociation on Bimetallic Surfaces: General Trends
The Journal of Physical Chemistry C
April 2012
Molecular Dynamics Simulation Studies of the Interactions between Ionic Liquids and Ami...
The Journal of Physical Chemistry
February 2012
Ionic and radical adsorption on the Au(hkl) surfaces: A DFT study
Surface Science
January 2012
Catalytic Reactions on Model Gold Surfaces: Effect of Surface Steps and of Surface Doping
Catalysts
November 2011
Synthesis and thermochemical study of quinoxaline-N-oxides: enthalpies of dissociation ...
October 2011
Corrigendum to “Viral surface glycoproteins, Gp120 and Gp41, as potential drug targets ...
European Journal of Medicinal Chemistry
August 2011
Molecular docking and 3D-quantitative structure activity relationship analyses of pepti...
Journal of Computer-Aided Molecular Design
July 2011
On the theoretical understanding of the unexpected O2activation by nanoporous gold
Chemical Communications
June 2011
Slow Release of NO by Microporous Titanosilicate ETS-4
Journal of the American Chemical Society
April 2011
Falcipains, Plasmodium falciparum Cysteine Proteases as Key Drug Targets Against Malaria
Current Medicinal Chemistry
April 2011
Viral surface glycoproteins, gp120 and gp41, as potential drug targets against HIV-1: B...
European Journal of Medicinal Chemistry
April 2011
DFT study on the NO oxidation on a flat gold surface model
Chemical Physics Letters
February 2011
Predicting hydration Gibbs energies of alkyl-aromatics using molecular simulation: a co...
Physical Chemistry Chemical Physics
January 2011
Thermochemistry of TM(II) Complexes (TM=Ni, Cu and Zn) and Their Ligands from DFT Calcu...
Current Physical Chemistrye
January 2011
Thermochemistry of TM(II) Complexes (TM=Ni, Cu and Zn) and Their Ligands from DFT Calcu...
Current Physical Chemistry
January 2011
Toward an Understanding of the Aqueous Solubility of Amino Acids in the Presence of Sal...
The Journal of Physical Chemistry
December 2010
Descriptors controlling the catalytic activity of metallic surfaces toward water splitting
Journal of Catalysis
November 2010
Experimental and Computational Studies on the Structural and Thermodynamic Properties o...
Journal of Chemical & Engineering Data
November 2010
Energetic effects of ether and ketone functional groups in 9,10-dihydroanthracene compound
October 2010
DFT study on the reaction of NO oxidation on a stepped gold surface
Applied Catalysis A General
May 2010
Cluster and periodic DFT calculations of adsorption of hydroxyl on the Au(hkl) surfaces
Journal of Molecular Structure THEOCHEM
April 2010
Foreword
Journal of Molecular Structure THEOCHEM
April 2010
A computational study on the thermochemistry of methylbenzo- and methyldibenzothiophenes
Journal of Molecular Structure THEOCHEM
April 2010
Water adsorption and dissociation on the Au(321) stepped surface
Journal of Molecular Structure THEOCHEM
April 2010
Density functional study of CO and NO adsorption on Ni-doped MgO(100)
The Journal of Chemical Physics
March 2010
Adsorption of Xe atoms on the TiO2(110) surface: A density functional study
Surface Science
February 2010
Molecular energetics of 4-methyldibenzothiophene: An experimental study
February 2010
Energetic Studies and Phase Diagram of Thioxanthene
The Journal of Physical Chemistry A
November 2009
Influence of step sites in the molecular mechanism of the water gas shift reaction cata...
Journal of Catalysis
November 2009
Combined experimental and computational study of the energetics of methylindoles
November 2009
Revisiting dibenzothiophene thermochemical data: Experimental and computational studies
November 2009
Thermochemistry of Bithiophenes and Thienyl Radicals. A Calorimetric and Computational ...
The Journal of Physical Chemistry A
October 2009
Energetic studies of two oxygen heterocyclic compounds Xanthone and tetrahydro-γ-pyrone
Journal of Thermal Analysis and Calorimetry
August 2009
Effect of the exchange-correlation potential and of surface relaxation on the descripti...
The Journal of Chemical Physics
June 2009
The Role of Preadsorbed Atomic Hydrogen in the NO Dissociation on a Zigzag Stepped Gold...
The Journal of Physical Chemistry C
May 2009
2- and 3-Acetylpyrroles: A Combined Calorimetric and Computational Study
The Journal of Physical Chemistry A
April 2009
Theoretical Study on the Stability of Formylphenol and Formylaniline Compounds and Corr...
The Journal of Physical Chemistry A
February 2009
Erratum: “Good performance of the M06 family of hybrid meta generalized gradient approx...
The Journal of Chemical Physics
February 2009
Molecular Dynamics Simulation of the Early Stages of the Synthesis of Periodic Mesoporo...
The Journal of Physical Chemistry
January 2009
1H–1H double-quantum CRAMPS NMR at very-fast MAS (νR=35kHz): A resolution enhancement m...
Journal of Magnetic Resonance
January 2009
The enthalpies of dissociation of the NO bonds in two quinoxaline derivatives
Journal of Physical Organic Chemistry
January 2009
Experimental and Computational Study on the Molecular Energetics of Indoline and Indole
The Journal of Physical Chemistry A
November 2008
DFT Study of the CO Oxidation on the Au(321) Surface
The Journal of Physical Chemistry C
November 2008
Good performance of the M06 family of hybrid meta generalized gradient approximation de...
The Journal of Chemical Physics
September 2008
Gas-phase molecular structure and energetics of anionic silicates
Geochimica et Cosmochimica Acta
September 2008
Standard molar enthalpies of formation of 2-, 3- and 4-cyanobenzoic acids
August 2008
Standard molar enthalpies of formation of dimethylbenzophenones
Journal of Physical Organic Chemistry
May 2008
Combined experimental and computational thermochemistry of isomers of chloronitroanilines
February 2008
DFT study of the Au(321) surface reconstruction by consecutive deposition of oxygen atoms
Surface Science
January 2008
Azomethane Decomposition Catalyzed by Pt(111): An Example of Anti-Brönsted−Evans−Polan...
The Journal of Physical Chemistry C
January 2008
Molecular Simulation of Silica/Surfactant Self-Assembly in the Synthesis of Periodic Me...
Journal of the American Chemical Society
December 2007
Adsorption of Atomic and Molecular Oxygen on the Au(321) Surface: DFT Study
The Journal of Physical Chemistry C
November 2007
Experimental and Computational Studies on the Molecular Energetics of Chlorobenzophenones
The Journal of Physical Chemistry
November 2007
Exploring the molecular mechanisms of reactions at surfaces
Russian Journal of Physical Chemistry B
August 2007
Molecular Energetics of Cytosine Revisited: A Joint Computational and Experimental Study
The Journal of Physical Chemistry A
August 2007
Experimental and Computational Study of the Thermochemistry of the Fluoromethylaniline ...
The Journal of Physical Chemistry
June 2007
Unanticipated Stereoselectivity in the Reaction of Primaquine α-Aminoamides with Subst...
The Journal of Organic Chemistry
May 2007
Thermochemical Studies on 3-Methyl-quinoxaline-2-carboxamide-1,4-dioxide Derivatives: ...
The Journal of Physical Chemistry
March 2007
Combined Experimental and Computational Study of the Thermochemistry of the Fluoroanili...
The Journal of Physical Chemistry
March 2007
Comparative Computational and Experimental Study on the Thermochemistry of the Chloropy...
The Journal of Physical Chemistry
February 2007
Experimental Thermochemical Study of 6-Chloro-2,3-dimethylquinoxaline 1,4-Dioxide and D...
Bulletin of the Chemical Society of Japan
January 2007
Energetic and structural characterization of 2-R-3-methylquinoxaline-1,4-dioxides (R = ...
Journal of Physical Organic Chemistry
January 2007
The thermodynamics of the isomerization of cyanophenol and cyanothiophenol compounds
Structural Chemistry
December 2006
Computational Study on the Bond Dissociation Enthalpies in the Enolic and Ketonic Forms...
The Journal of Physical Chemistry A
December 2006
Experimental and Computational Study on the Thermochemistry of Bromoanilines
Bulletin of the Chemical Society of Japan
December 2006
Gas-phase enthalpies of formation of the fluorobenzenes family and their dewar isomers ...
Journal of Molecular Structure THEOCHEM
December 2006
Reactivity of imidazolidin-4-one derivatives of primaquine: implications for prodrug de...
Tetrahedron
October 2006
Standard molar enthalpies of formation of methylbenzophenones
Journal of Physical Organic Chemistry
October 2006
Quinoxaline-1,4-dioxide: Substituent effects on the N–O bond dissociation enthalpy
Chemical Physics Letters
September 2006
Experimental and computational study on the thermochemistry of ethylpiperidines
August 2006
Experimental and Computational Investigation of the Thermochemistry of the Six Isomers ...
The Journal of Physical Chemistry A
July 2006
Thermochemistry of nitronaphthalenes and nitroanthracenes
June 2006
A computational study on the enhanced stabilization of aminophenol derivatives by inter...
Chemical Physics
May 2006
Combined Experimental and Computational Study of the Thermochemistry of Methylpiperidines
The Journal of Organic Chemistry
May 2006
Experimental and computational study on the thermochemistry of the isomers of iodoanili...
Chemical Physics Letters
May 2006
Thermochemistry of some alkylsubstituted anthracenes
April 2006
Energetics of the N−O Bonds in 2-Hydroxyphenazine-di-N-oxide
The Journal of Physical Chemistry
August 2005
Experimental and Computational Investigation of the Energetics of the Three Isomers of ...
The Journal of Physical Chemistry
July 2005
Adsorption of Ar atoms on the relaxed defect-freeTiO2(110)surface
Physical Review B
June 2005
Gas-phase thermochemistry of chloropyridines
Chemical Physics Letters
April 2005
Gas-phase acidity of sulfonamides: implications for reactivity and prodrug design
Tetrahedron
March 2005
Density functional theory study on the thermodynamic properties of aminophenols
International Journal of Quantum Chemistry
January 2005
Thermochemistry of Small Organosulfur Compounds from ab Initio Calculations
The Journal of Physical Chemistry A
December 2004
Density Functional Theory Study of Co, Rh, and Ir Atoms Deposited on the α-Al 2 O 3 (0...
The Journal of Physical Chemistry
October 2004
On the geometric structure of the (0001) hematite surface
Surface Science
June 2004
Kinetics and Mechanism of Hydrolysis of N -Acyloxymethyl Derivatives of Azetidin-2-one
The Journal of Organic Chemistry
May 2004
Topological analysis of the metal-support interaction: the case of Pd atoms on oxide su...
Chemical Physics Letters
April 2004
Solvent and Structural Effects in the N−H Bond Homolytic Dissociation Energy
The Journal of Physical Chemistry A
March 2004
Theoretical study of bulk and surface oxygen and aluminum vacancies in α − Al 2 ...
Physical Review B
February 2004
Thermochemistry of 2-amino-3-quinoxalinecarbonitrile-1,4-dioxide. Evaluation of the mea...
Organic & Biomolecular Chemistry
January 2004
Thermochemical and structural studies of Cu(II) and Ni(II) complexes with N,N-diethyl-N...
Inorganica Chimica Acta
December 2003
Amino acids as selective sulfonamide acylating agents
Tetrahedron
September 2003
Standard molar enthalpies of formation, vapour pressures, and enthalpies of sublimation...
August 2003
Adsorption of Small Palladium Clusters on the Relaxed α-Al 2 O 3 (0001) Surface
The Journal of Physical Chemistry
July 2003
Density functional theory study on the structure of bis(1,1-diethyl-3-benzoyl-thioureat...
Inorganic Chemistry Communications
February 2003
Gas-Phase Thermodynamic Properties of Dichlorophenols Determined from Density Functiona...
The Journal of Physical Chemistry A
February 2003
Interaction of Pd with α − Al 2 O 3 ( 0001 ) : A case study of mode...
March 2002
Surface model and exchange-correlation functional effects on the description of Pd/α-Al...
The Journal of Chemical Physics
January 2002
The Adsorption of Nitromethane on the Au (111) Surface
International Journal of Molecular Sciences
November 2001
The structural relaxation of the α-Al2O3(0001) – an investigation of potential errors
Chemical Physics Letters
June 2001
First-principles study of the adsorption of formaldehyde on the clean and atomic oxygen...
Journal of Molecular Catalysis A Chemical
May 2001
A DFT study of the methanol oxidation catalyzed by a copper surface
Surface Science
January 2001
Elementary Steps of Catalytic Processes on Metallic and Bimetallic Surfaces
January 2001
January 2001
Comparative study of geometry and bonding character for methoxy radical adsorption on n...
Journal of Molecular Structure THEOCHEM
May 2000
Adsorption of the formyl species on transition metal surfaces
Journal of Electroanalytical Chemistry
March 2000
A theoretical study of dioxymethylene, proposed as intermediate in the oxidation of for...
Surface Science
February 2000
Methoxy radical reaction to formaldehyde on clean and hydroxy radical-covered copper (1...
Surface Science
December 1999
A DFT study of dioxymethylene adsorption on the copper (111) surface
Electrochimica Acta
November 1999
Adsorption of the formate species on copper surfaces: a DFT study
Surface Science
July 1999
Cluster model study of methoxy radical adsorption on the Cu (111) surface
Journal of Molecular Structure THEOCHEM
April 1999
