Lista de obras - José R. B. Gomes - Dominio Público Uruguay

"Recycling" classical drugs for malaria

artículo científico publicado en 2014

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

artículo científico publicado en 2008

2- and 3-acetylpyrroles: a combined calorimetric and computational study

artículo científico publicado en 2009

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

artículo científico publicado en 2013

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

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

scholarly article in RSC Advances, vol. 3 no. 32, 2013

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

artículo científico publicado en 2017

An alternative approach for estimating stature from long bones that is not population- or group-specific

artículo científico publicado en 2015

Analysis and 3D reconstruction of heterogeneity in malignant brain tumors: an interdisciplinary case study using a novel computational visualization approach.

artículo científico publicado en 2002

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

Bifunctional mixed-lanthanide cyano-bridged coordination polymers Ln(0.5)Ln'(0.5)(H2O)5[W(CN)8] (Ln/Ln' = Eu3+/Tb3+, Eu3+/Gd3+, Tb3+/Sm3+).

artículo científico publicado en 2012

Bioinspired surfaces against bacterial infections.

artículo científico publicado en 2013

Bioinspired, releasable quorum sensing modulators

artículo científico publicado en 2012

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

artículo científico publicado en 2022

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

scholarly article in Carbon, vol. 119, August 2017

Cinnamic Derivatives as Antitubercular Agents: Characterization by Quantitative Structure-Activity Relationship Studies

artículo científico publicado en 2020

Cinnamic acid/chloroquinoline conjugates as potent agents against chloroquine-resistant Plasmodium falciparum

artículo científico publicado en 2012

Combined Experimental and Computational Study of the Thermochemistry of Methylpiperidines

artículo científico publicado en 2006

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

scientific article published on 06 February 2007

Combined experimental and computational thermochemistry of isomers of chloronitroanilines

article published in 2008

Combining multinuclear high-resolution solid-state MAS NMR and computational methods for resonance assignment of glutathione tripeptide.

artículo científico publicado en 2012

Comparative computational and experimental study on the thermochemistry of the chloropyrimidines

scientific article published on 01 February 2007

Computational and experimental study of the behavior of cyano-based ionic liquids in aqueous solution.

artículo científico publicado en 2015

Computational study on the bond dissociation enthalpies in the enolic and ketonic forms of beta-diketones: their influence on metal-ligand bond enthalpies

scientific article published on 01 December 2006

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

artículo científico publicado en 2016

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

scholarly article published in ChemMedChem

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

artículo científico publicado en 2017

DFT study of the adsorption of D-(L-)cysteine on flat and chiral stepped gold surfaces

artículo científico publicado en 2013

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

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

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

artículo científico publicado en 2012

Density functional theory study of the water dissociation on platinum surfaces: general trends

artículo científico publicado en 2014

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

artículo científico publicado en 2016

Effect of the exchange-correlation potential and of surface relaxation on the description of the H(2)O dissociation on Cu(111)

artículo científico publicado en 2009

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

Energetic studies and phase diagram of thioxanthene.

artículo científico publicado en 2009

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

artículo científico publicado en 2005

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

scientific article published on 19 July 2019

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)]

scholarly article published in Journal of Chemical Physics

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

artículo científico publicado en 2015

Evidence for the interactions occurring between ionic liquids and tetraethylene glycol in binary mixtures and aqueous biphasic systems

artículo científico publicado en 2014

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

artículo científico publicado en 2005

Experimental and Computational Study of the Thermochemistry of the Fluoromethylaniline Isomers

artículo científico publicado en 2007

Experimental and Computational Study on the Thermochemistry of Bromoanilines

Experimental and computational investigation of the thermochemistry of the six isomers of dichloroaniline.

artículo científico publicado en 2006

Experimental and computational studies on the molecular energetics of chlorobenzophenones.

artículo científico publicado en 2007

Experimental and computational study on the molecular energetics of indoline and indole.

artículo científico publicado en 2008

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

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

artículo científico publicado en 2018

Fluorescent labeling agents for quorum-sensing receptors (FLAQS) in live cells

artículo científico publicado en 2013

Formal Total Synthesis of (-)-Jiadifenolide and Synthetic Studies toward seco-Prezizaane-Type Sesquiterpenes.

artículo científico publicado en 2016

Geoarchaeology of Pleistocene open-air sites in the Vila Nova da Barquinha-Santa Cita area (Lower Tejo River basin, central Portugal)

article

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

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

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

artículo científico publicado en 2018

Implicit solvent effects in the determination of Brønsted-Evans-Polanyi relationships for heterogeneously catalyzed reactions

artículo científico publicado en 2019

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

Kinetics and mechanism of hydrolysis of N-acyloxymethyl derivatives of azetidin-2-one

artículo científico publicado en 2004

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

article

Mechanisms of phase separation in temperature-responsive acidic aqueous biphasic systems

scientific article published on 01 April 2019

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

article by Mirtha A.O. Lourenço et al published September 2017 in Microporous and Mesoporous Materials

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

artículo científico publicado en 2022

Modeling adsorption in metal-organic frameworks with open metal sites: propane/propylene separations.

artículo científico publicado en 2012

Modeling self-assembly of silica/surfactant mesostructures in the templated synthesis of nanoporous solids

artículo científico publicado en 2013

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

article

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

artículo científico publicado en 2011

Molecular dynamics simulation of the early stages of the synthesis of periodic mesoporous silica

scientific article published on 01 January 2009

Molecular energetics of cytosine revisited: a joint computational and experimental study.

artículo científico publicado en 2007

Molecular simulation of silica/surfactant self-assembly in the synthesis of periodic mesoporous silicas

scientific article published on 23 November 2007

Molecular simulation of the adsorption of methane in Engelhard titanosilicate frameworks

artículo científico publicado en 2014

N-cinnamoylated chloroquine analogues as dual-stage antimalarial leads

artículo científico publicado en 2013

New Model for Predicting Adsorption of Polar Molecules in Metal-Organic Frameworks with Unsaturated Metal Sites

artículo científico publicado en 2018

New Platform for Gravitational Microfluidic Using Ferrofluids

artículo científico publicado en 2019

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

artículo científico publicado en 2012

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

artículo científico publicado en 2012

On the theoretical understanding of the unexpected O2 activation by nanoporous gold

artículo científico publicado en 2011

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

artículo científico publicado en 2011

Prediction of metallic nanotube reactivity for H2O activation.

artículo científico publicado en 2017

Proceedings of the 3rd IPLeiria's International Health Congress : Leiria, Portugal. 6-7 May 2016

artículo científico publicado en 2016

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

artículo científico publicado en 2013

Salting-in with a salting-out agent: explaining the cation specific effects on the aqueous solubility of amino acids.

artículo científico publicado en 2013

Slow Release of NO by Microporous Titanosilicate ETS-4

artículo científico publicado en 2011

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

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

artículo científico publicado en 2016

Structure of Chemisorbed CO(2) Species in Amine-Functionalized Mesoporous Silicas Studied by Solid-State NMR and Computer Modeling.

artículo científico publicado en 2016

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

article

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

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

artículo científico publicado en 2012

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

Theoretical study on the stability of formylphenol and formylaniline compounds and corresponding radicals: O-H or N-H vs C-H bond dissociation.

artículo científico publicado en 2009

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

artículo científico publicado en 2007

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

artículo científico publicado en 2004

Thermochemistry of bithiophenes and thienyl radicals. A calorimetric and computational study

artículo científico publicado en 2009

Thermodynamic properties of quinoxaline-1,4-dioxide derivatives: a combined experimental and computational study

artículo científico publicado en 2004

Toward an understanding of the aqueous solubility of amino acids in the presence of salts: a molecular dynamics simulation study.

artículo científico publicado en 2010

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

artículo científico publicado en 2013

Turning periodic mesoporous organosilicas selective to CO2/CH4 separation: deposition of aluminium oxide by atomic layer deposition

Unanticipated stereoselectivity in the reaction of primaquine alpha-aminoamides with substituted benzaldehydes: a computational and experimental study

artículo científico publicado en 2007

Understanding Gas adsorption selectivity in IRMOF-8 using molecular simulation

artículo científico publicado en 2015

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

artículo científico publicado en 2014

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

artículo científico publicado en 2013

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

scientific article published on 20 February 2019

Vapor-Liquid Equilibria of Imidazolium Ionic Liquids with Cyano Containing Anions with Water and Ethanol

artículo científico publicado en 2015

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.

artículo científico publicado en 2011

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

artículo científico publicado en 2016

Lista de obras de José R. B. Gomes

"Recycling" classical drugs for malaria

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

2- and 3-acetylpyrroles: a combined calorimetric and computational study

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

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

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

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

An alternative approach for estimating stature from long bones that is not population- or group-specific

Analysis and 3D reconstruction of heterogeneity in malignant brain tumors: an interdisciplinary case study using a novel computational visualization approach.

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

Bifunctional mixed-lanthanide cyano-bridged coordination polymers Ln(0.5)Ln'(0.5)(H2O)5[W(CN)8] (Ln/Ln' = Eu3+/Tb3+, Eu3+/Gd3+, Tb3+/Sm3+).

Bioinspired surfaces against bacterial infections.

Bioinspired, releasable quorum sensing modulators

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

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

Cinnamic Derivatives as Antitubercular Agents: Characterization by Quantitative Structure-Activity Relationship Studies

Cinnamic acid/chloroquinoline conjugates as potent agents against chloroquine-resistant Plasmodium falciparum

Combined Experimental and Computational Study of the Thermochemistry of Methylpiperidines

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

Combined experimental and computational thermochemistry of isomers of chloronitroanilines

Combining multinuclear high-resolution solid-state MAS NMR and computational methods for resonance assignment of glutathione tripeptide.

Comparative computational and experimental study on the thermochemistry of the chloropyrimidines

Computational and experimental study of the behavior of cyano-based ionic liquids in aqueous solution.

Computational study on the bond dissociation enthalpies in the enolic and ketonic forms of beta-diketones: their influence on metal-ligand bond enthalpies

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

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

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

DFT study of the adsorption of D-(L-)cysteine on flat and chiral stepped gold surfaces

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

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

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

Density functional theory study of the water dissociation on platinum surfaces: general trends

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

Effect of the exchange-correlation potential and of surface relaxation on the description of the H(2)O dissociation on Cu(111)

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

Energetic studies and phase diagram of thioxanthene.

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

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

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)]

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

Evidence for the interactions occurring between ionic liquids and tetraethylene glycol in binary mixtures and aqueous biphasic systems

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

Experimental and Computational Study of the Thermochemistry of the Fluoromethylaniline Isomers

Experimental and Computational Study on the Thermochemistry of Bromoanilines

Experimental and computational investigation of the thermochemistry of the six isomers of dichloroaniline.

Experimental and computational studies on the molecular energetics of chlorobenzophenones.

Experimental and computational study on the molecular energetics of indoline and indole.

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

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

Fluorescent labeling agents for quorum-sensing receptors (FLAQS) in live cells

Formal Total Synthesis of (-)-Jiadifenolide and Synthetic Studies toward seco-Prezizaane-Type Sesquiterpenes.

Geoarchaeology of Pleistocene open-air sites in the Vila Nova da Barquinha-Santa Cita area (Lower Tejo River basin, central Portugal)

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

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

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

Implicit solvent effects in the determination of Brønsted-Evans-Polanyi relationships for heterogeneously catalyzed reactions

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

Kinetics and mechanism of hydrolysis of N-acyloxymethyl derivatives of azetidin-2-one

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

Mechanisms of phase separation in temperature-responsive acidic aqueous biphasic systems

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

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

Modeling adsorption in metal-organic frameworks with open metal sites: propane/propylene separations.

Modeling self-assembly of silica/surfactant mesostructures in the templated synthesis of nanoporous solids

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

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

Molecular dynamics simulation of the early stages of the synthesis of periodic mesoporous silica

Molecular energetics of cytosine revisited: a joint computational and experimental study.

Molecular simulation of silica/surfactant self-assembly in the synthesis of periodic mesoporous silicas

Molecular simulation of the adsorption of methane in Engelhard titanosilicate frameworks

N-cinnamoylated chloroquine analogues as dual-stage antimalarial leads

New Model for Predicting Adsorption of Polar Molecules in Metal-Organic Frameworks with Unsaturated Metal Sites

New Platform for Gravitational Microfluidic Using Ferrofluids

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

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

On the theoretical understanding of the unexpected O2 activation by nanoporous gold

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

Prediction of metallic nanotube reactivity for H2O activation.

Proceedings of the 3rd IPLeiria's International Health Congress : Leiria, Portugal. 6-7 May 2016