VIAF

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Leader 00000nz a2200037n 45 0
001 WKP|Q57128400 (VIAF cluster) (Authority/Source Record)
003 WKP
005 20241221010844.0
008 241221nneanz||abbn n and d
035 ‎‡a (WKP)Q57128400‏
024 ‎‡a 0000-0001-5993-1385‏ ‎‡2 orcid‏
024 ‎‡a 35495173100‏ ‎‡2 scopus‏
035 ‎‡a (OCoLC)Q57128400‏
100 0 ‎‡a José R. B. Gomes‏ ‎‡c researcher‏ ‎‡9 en‏
375 ‎‡a 1‏ ‎‡2 iso5218‏
400 0 ‎‡a José R. B. Gomes‏ ‎‡c wetenschapper‏ ‎‡9 nl‏
670 ‎‡a Author's 1H-1H double-quantum CRAMPS NMR at very-fast MAS‏
670 ‎‡a Author's 1H-1H double-quantum CRAMPS NMR at very-fast MAS (nuR=35 kHz): a resolution enhancement method to probe 1H-1H proximities in solids‏
670 ‎‡a Author's 2- and 3-acetylpyrroles: a combined calorimetric and computational study‏
670 ‎‡a Author's A computational UV–Vis spectroscopic study of the chemical speciation of 2-mercaptobenzothiazole corrosion inhibitor in aqueous solution‏
670 ‎‡a Author's A DFT study of the NO dissociation on gold surfaces doped with transition metals‏
670 ‎‡a Author's Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples‏
670 ‎‡a Author's Adsorption of CO on the rutile TiO2‏
670 ‎‡a Author's Adsorption of CO on the rutile TiO2(110) surface: a dispersion-corrected density functional theory study.‏
670 ‎‡a Author's An alternative approach for estimating stature from long bones that is not population- or group-specific‏
670 ‎‡a Author's Analysis and 3D reconstruction of heterogeneity in malignant brain tumors: an interdisciplinary case study using a novel computational visualization approach‏
670 ‎‡a Author's Azomethane Decomposition Catalyzed by Pt‏
670 ‎‡a Author's Azomethane Decomposition Catalyzed by Pt(111):  An Example of Anti-Brönsted−Evans−Polanyi Behavior‏
670 ‎‡a Author's 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+).‏
670 ‎‡a Author's Bioinspired, releasable quorum sensing modulators‏
670 ‎‡a Author's Bioinspired surfaces against bacterial infections.‏
670 ‎‡a Author's Carbonization of periodic mesoporous phenylene- and biphenylene-silicas for CO 2 /CH 4 separation‏
670 ‎‡a Author's Cinnamic acid/chloroquinoline conjugates as potent agents against chloroquine-resistant Plasmodium falciparum‏
670 ‎‡a Author's Cinnamic Derivatives as Antitubercular Agents: Characterization by Quantitative Structure-Activity Relationship Studies‏
670 ‎‡a Author's Combined Experimental and Computational Study of the Thermochemistry of Methylpiperidines‏
670 ‎‡a Author's Combined Experimental and Computational Study of the Thermochemistry of the Fluoroaniline Isomers‏
670 ‎‡a Author's Combined experimental and computational thermochemistry of isomers of chloronitroanilines‏
670 ‎‡a Author's Combining multinuclear high-resolution solid-state MAS NMR and computational methods for resonance assignment of glutathione tripeptide.‏
670 ‎‡a Author's Comparative computational and experimental study on the thermochemistry of the chloropyrimidines‏
670 ‎‡a Author's Computational and experimental study of the behavior of cyano-based ionic liquids in aqueous solution.‏
670 ‎‡a Author's Computational study on the bond dissociation enthalpies in the enolic and ketonic forms of beta-diketones: their influence on metal-ligand bond enthalpies‏
670 ‎‡a Author's Control of crystallite and particle size in the synthesis of layered double hydroxides: Macromolecular insights and a complementary modeling tool.‏
670 ‎‡a Author's CORDATA: an open data management web application to select corrosion inhibitors‏
670 ‎‡a Author's Corrigendum: Cinnamic Acid/Chloroquinoline Conjugates as Potent Agents against Chloroquine-ResistantPlasmodium falciparum‏
670 ‎‡a Author's 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
670 ‎‡a Author's Density functional study of CO and NO adsorption on Ni-doped MgO‏
670 ‎‡a Author's Density functional study of CO and NO adsorption on Ni-doped MgO(100)‏
670 ‎‡a Author's Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticles.‏
670 ‎‡a Author's Density Functional Theory Study of Co, Rh, and Ir Atoms Deposited on the α-Al2O3(0001) Surface‏
670 ‎‡a Author's Density functional theory study of the water dissociation on platinum surfaces: general trends‏
670 ‎‡a Author's DFT study of the adsorption of D-‏
670 ‎‡a Author's DFT study of the adsorption of D-(L-)cysteine on flat and chiral stepped gold surfaces‏
670 ‎‡a Author's Effect of the exchange-correlation potential and of surface relaxation on the description of the H(2)O dissociation on Cu(111)‏
670 ‎‡a Author's Effect of the Exchange-Correlation Potential on the Transferability of Brønsted-Evans-Polanyi Relationships in Heterogeneous Catalysis‏
670 ‎‡a Author's Energetic and structural characterization of 2-R-3-methylquinoxaline-1,4-dioxides (R = benzoyl ortert-butoxycarbonyl): experimental and computational studies‏
670 ‎‡a Author's Energetic studies and phase diagram of thioxanthene.‏
670 ‎‡a Author's Energetics of the N−O Bonds in 2-Hydroxyphenazine-di-N-oxide‏
670 ‎‡a Author's Enhancement of Ethane Selectivity in Ethane-Ethylene Mixtures by Perfluoro Groups in Zr-Based Metal-Organic Frameworks‏
670 ‎‡a Author's 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)]‏
670 ‎‡a Author's Evaluation of the GROMOS 56ACARBO Force Field for the Calculation of Structural, Volumetric, and Dynamic Properties of Aqueous Glucose Systems.‏
670 ‎‡a Author's Evidence for the interactions occurring between ionic liquids and tetraethylene glycol in binary mixtures and aqueous biphasic systems‏
670 ‎‡a Author's Experimental and Computational Investigation of the Energetics of the Three Isomers of Monochloroaniline‏
670 ‎‡a Author's Experimental and computational investigation of the thermochemistry of the six isomers of dichloroaniline.‏
670 ‎‡a Author's Experimental and computational studies on the molecular energetics of chlorobenzophenones.‏
670 ‎‡a Author's Experimental and Computational Study of the Thermochemistry of the Fluoromethylaniline Isomers‏
670 ‎‡a Author's Experimental and computational study on the molecular energetics of indoline and indole.‏
670 ‎‡a Author's Experimental and Computational Study on the Thermochemistry of Bromoanilines‏
670 ‎‡a Author's Experimental and computational study on the thermochemistry of the isomers of iodoaniline and diiodoaniline‏
670 ‎‡a Author's Flue gas adsorption on periodic mesoporous phenylene-silica: a DFT approach‏
670 ‎‡a Author's Fluorescent labeling agents for quorum-sensing receptors‏
670 ‎‡a Author's Fluorescent labeling agents for quorum-sensing receptors (FLAQS) in live cells‏
670 ‎‡a Author's Formal Total Synthesis of (-)-Jiadifenolide and Synthetic Studies toward seco-Prezizaane-Type Sesquiterpenes.‏
670 ‎‡a Author's Geoarchaeology of Pleistocene open-air sites in the Vila Nova da Barquinha-Santa Cita area (Lower Tejo River basin, central Portugal)‏
670 ‎‡a Author's Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO‏
670 ‎‡a Author's Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001)‏
670 ‎‡a Author's How Density Functional Theory Surface Energies May Explain the Morphology of Particles, Nanosheets, and Conversion Films Based on Layered Double Hydroxides‏
670 ‎‡a Author's Hydrogen bonding networks in gabapentin protic pharmaceutical salts: NMR and in silico studies‏
670 ‎‡a Author's Implicit solvent effects in the determination of Brønsted-Evans-Polanyi relationships for heterogeneously catalyzed reactions‏
670 ‎‡a Author's Interaction of CO2 and CH4 with Functionalized Periodic Mesoporous Phenylene–Silica: Periodic DFT Calculations and Gas Adsorption Measurements‏
670 ‎‡a Author's Kinetics and mechanism of hydrolysis of N-acyloxymethyl derivatives of azetidin-2-one‏
670 ‎‡a Author's Mechanism of ionic-liquid-based acidic aqueous biphasic system formation‏
670 ‎‡a Author's Mechanisms of phase separation in temperature-responsive acidic aqueous biphasic systems‏
670 ‎‡a Author's Microwave-assisted N, N -dialkylation of amine-functionalized periodic mesoporous phenylene-silica: An easy and fast way to design materials‏
670 ‎‡a Author's Modeling adsorption in metal-organic frameworks with open metal sites: propane/propylene separations.‏
670 ‎‡a Author's Modeling self-assembly of silica/surfactant mesostructures in the templated synthesis of nanoporous solids‏
670 ‎‡a Author's Modeling Tracer Diffusion Coefficients of Any Type of Solutes in Polar and Non-Polar Dense Solvents‏
670 ‎‡a Author's Molecular docking and 3D-quantitative structure activity relationship analyses of peptidyl vinyl sulfones: Plasmodium Falciparum cysteine proteases inhibitors.‏
670 ‎‡a Author's Molecular dynamics simulation of the early stages of the synthesis of periodic mesoporous silica‏
670 ‎‡a Author's Molecular Dynamics Simulation Studies of the Interactions between Ionic Liquids and Amino Acids in Aqueous Solution‏
670 ‎‡a Author's Molecular energetics of cytosine revisited: a joint computational and experimental study‏
670 ‎‡a Author's Molecular simulation of silica/surfactant self-assembly in the synthesis of periodic mesoporous silicas‏
670 ‎‡a Author's Molecular simulation of the adsorption of methane in Engelhard titanosilicate frameworks‏
670 ‎‡a Author's N-cinnamoylated chloroquine analogues as dual-stage antimalarial leads‏
670 ‎‡a Author's New Model for Predicting Adsorption of Polar Molecules in Metal-Organic Frameworks with Unsaturated Metal Sites‏
670 ‎‡a Author's New Platform for Gravitational Microfluidic Using Ferrofluids‏
670 ‎‡a Author's Novel cinnamic acid/4-aminoquinoline conjugates bearing non-proteinogenic amino acids: towards the development of potential dual action antimalarials‏
670 ‎‡a Author's On the Need for Spin Polarization in Heterogeneously Catalyzed Reactions on Nonmagnetic Metallic Surfaces‏
670 ‎‡a Author's On the theoretical understanding of the unexpected O2 activation by nanoporous gold‏
670 ‎‡a Author's 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
670 ‎‡a Author's Prediction of metallic nanotube reactivity for H2O activation.‏
670 ‎‡a Author's Proceedings of the 3rd IPLeiria's International Health Congress: Leiria, Portugal. 6-7 May 2016‏
670 ‎‡a Author's "Recycling" classical drugs for malaria‏
670 ‎‡a Author's Role of the organic linker in the early stages of the templated synthesis of PMOs‏
670 ‎‡a Author's Salting-in with a salting-out agent: explaining the cation specific effects on the aqueous solubility of amino acids.‏
670 ‎‡a Author's Slow Release of NO by Microporous Titanosilicate ETS-4‏
670 ‎‡a Author's Standard molar enthalpies of formation, vapour pressures, and enthalpies of sublimation of 2-chloro-4-nitroaniline and 2-chloro-5-nitroaniline‏
670 ‎‡a Author's Striking HIV-1 Entry by Targeting HIV-1 gp41. But, Where Should We Target?‏
670 ‎‡a Author's Structure of Chemisorbed CO‏
670 ‎‡a Author's Structure of Chemisorbed CO(2) Species in Amine-Functionalized Mesoporous Silicas Studied by Solid-State NMR and Computer Modeling.‏
670 ‎‡a Author's Surface model and exchange-correlation functional effects on the description of Pd/α-Al2O3‏
670 ‎‡a Author's Surface model and exchange-correlation functional effects on the description of Pd/α-Al2O3(0001)‏
670 ‎‡a Author's Synthesis and thermochemical study of quinoxaline-N-oxides: enthalpies of dissociation of the N-O bond‏
670 ‎‡a Author's The enthalpies of dissociation of the NO bonds in two quinoxaline derivatives‏
670 ‎‡a Author's The Origin of the LCST on the Liquid–Liquid Equilibrium of Thiophene with Ionic Liquids‏
670 ‎‡a Author's Theoretical study on the stability of formylphenol and formylaniline compounds and corresponding radicals: O-H or N-H vs C-H bond dissociation.‏
670 ‎‡a Author's Thermochemical Studies on 3-Methyl-quinoxaline-2-carboxamide-1,4-dioxide Derivatives: Enthalpies of Formation and of N−O Bond Dissociation‏
670 ‎‡a Author's Thermochemistry of 2-amino-3-quinoxalinecarbonitrile-1,4-dioxide. Evaluation of the mean dissociation enthalpy of the (N-O) bond.‏
670 ‎‡a Author's Thermochemistry of bithiophenes and thienyl radicals. A calorimetric and computational study‏
670 ‎‡a Author's Thermodynamic properties of quinoxaline-1,4-dioxide derivatives: a combined experimental and computational study‏
670 ‎‡a Author's Toward an understanding of the aqueous solubility of amino acids in the presence of salts: a molecular dynamics simulation study.‏
670 ‎‡a Author's Toward the discovery of inhibitors of babesipain-1, a Babesia bigemina cysteine protease: in vitro evaluation, homology modeling and molecular docking studies‏
670 ‎‡a Author's Turning periodic mesoporous organosilicas selective to CO2/CH4 separation: deposition of aluminium oxide by atomic layer deposition‏
670 ‎‡a Author's Unanticipated stereoselectivity in the reaction of primaquine Alpha -aminoamides with substituted benzaldehydes: a computational and experimental study‏
670 ‎‡a Author's Understanding Gas adsorption selectivity in IRMOF-8 using molecular simulation‏
670 ‎‡a Author's Understanding the reactivity of metallic nanoparticles: beyond the extended surface model for catalysis.‏
670 ‎‡a Author's Universal model for accurate calculation of tracer diffusion coefficients in gas, liquid and supercritical systems‏
670 ‎‡a Author's Unravelling the Structure of Chemisorbed CO2 Species in Mesoporous Aminosilicas: A Critical Survey‏
670 ‎‡a Author's Vapor-Liquid Equilibria of Imidazolium Ionic Liquids with Cyano Containing Anions with Water and Ethanol‏
670 ‎‡a Author's 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.‏
670 ‎‡a Author's “Washing-out” ionic liquids from polyethylene glycol to form aqueous biphasic systems‏
670 ‎‡a Author's Why are some cyano-based ionic liquids better glucose solvents than water?‏
909 ‎‡a (orcid) 0000000159931385‏ ‎‡9 1‏
909 ‎‡a (scopus) 35495173100‏ ‎‡9 1‏
912 ‎‡a proceedingsofthe3ipleiriasinternationalhealthcongressleiriaportugal67may‏ ‎‡A Proceedings of the 3rd IPLeiria's International Health Congress: Leiria, Portugal. 6-7 May 2016‏ ‎‡9 1‏
919 ‎‡a bioinspiredreleasablequorumsensingmodulators‏ ‎‡A Bioinspired, releasable quorum sensing modulators‏ ‎‡9 1‏
919 ‎‡a bioinspiredsurfacesagainstbacterialinfections‏ ‎‡A Bioinspired surfaces against bacterial infections.‏ ‎‡9 1‏
919 ‎‡a carbonizationofperiodicmesoporousphenyleneandbiphenylenesilicasforco2ch4separation‏ ‎‡A Carbonization of periodic mesoporous phenylene- and biphenylene-silicas for CO 2 /CH 4 separation‏ ‎‡9 1‏
919 ‎‡a cinnamicacidchloroquinolineconjugatesaspotentagentsagainstchloroquineresistantplasmodiumfalciparum‏ ‎‡A Cinnamic acid/chloroquinoline conjugates as potent agents against chloroquine-resistant Plasmodium falciparum‏ ‎‡9 1‏
919 ‎‡a cinnamicderivativesasantitubercularagentscharacterizationbyquantitativestructureactivityrelationshipstudies‏ ‎‡A Cinnamic Derivatives as Antitubercular Agents: Characterization by Quantitative Structure-Activity Relationship Studies‏ ‎‡9 1‏
919 ‎‡a combinedexperimentalandcomputationalstudyofthethermochemistryofmethylpiperidines‏ ‎‡A Combined Experimental and Computational Study of the Thermochemistry of Methylpiperidines‏ ‎‡9 1‏
919 ‎‡a combinedexperimentalandcomputationalstudyofthethermochemistryofthefluoroanilineisomers‏ ‎‡A Combined Experimental and Computational Study of the Thermochemistry of the Fluoroaniline Isomers‏ ‎‡9 1‏
919 ‎‡a combinedexperimentalandcomputationalthermochemistryofisomersofchloronitroanilines‏ ‎‡A Combined experimental and computational thermochemistry of isomers of chloronitroanilines‏ ‎‡9 1‏
919 ‎‡a combiningmultinuclearhighresolutionsolidstatemasnmrandcomputationalmethodsforresonanceassignmentofglutathionetripeptide‏ ‎‡A Combining multinuclear high-resolution solid-state MAS NMR and computational methods for resonance assignment of glutathione tripeptide.‏ ‎‡9 1‏
919 ‎‡a comparativecomputationalandexperimentalstudyonthethermochemistryofthechloropyrimidines‏ ‎‡A Comparative computational and experimental study on the thermochemistry of the chloropyrimidines‏ ‎‡9 1‏
919 ‎‡a computationalandexperimentalstudyofthebehaviorofcyanobasedionicliquidsinaqueoussolution‏ ‎‡A Computational and experimental study of the behavior of cyano-based ionic liquids in aqueous solution.‏ ‎‡9 1‏
919 ‎‡a computationalstudyonthebonddissociationenthalpiesintheenolicandketonicformsofbetadiketonestheirinfluenceonmetalligandbondenthalpies‏ ‎‡A Computational study on the bond dissociation enthalpies in the enolic and ketonic forms of beta-diketones: their influence on metal-ligand bond enthalpies‏ ‎‡9 1‏
919 ‎‡a controlofcrystalliteandparticlesizeinthesynthesisoflayereddoublehydroxidesmacromolecularinsightsandacomplementarymodelingtool‏ ‎‡A Control of crystallite and particle size in the synthesis of layered double hydroxides: Macromolecular insights and a complementary modeling tool.‏ ‎‡9 1‏
919 ‎‡a cordataanopendatamanagementwebapplicationtoselectcorrosioninhibitors‏ ‎‡A CORDATA: an open data management web application to select corrosion inhibitors‏ ‎‡9 1‏
919 ‎‡a corrigendumcinnamicacidchloroquinolineconjugatesaspotentagentsagainstchloroquineresistantplasmodiumfalciparum‏ ‎‡A Corrigendum: Cinnamic Acid/Chloroquinoline Conjugates as Potent Agents against Chloroquine-ResistantPlasmodium falciparum‏ ‎‡9 1‏
919 ‎‡a corrosioninhibitionofcopperinaqueouschloridesolutionby1h123triazoleand124triazoleandtheircombinationselectrochemicalramanandtheoreticalstudies‏ ‎‡A 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 ‎‡9 1‏
919 ‎‡a densityfunctionalstudyofcoandnoadsorptionon2dopedmgo‏ ‎‡A Density functional study of CO and NO adsorption on Ni-doped MgO‏ ‎‡9 1‏
919 ‎‡a densityfunctionalstudyofcoandnoadsorptionon2dopedmgo100‏ ‎‡A Density functional study of CO and NO adsorption on Ni-doped MgO(100)‏ ‎‡9 1‏
919 ‎‡a densityfunctionaltheorymodelstudyofsizeandstructureeffectsonwaterdissociationbyplatinumnanoparticles‏ ‎‡A Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticles.‏ ‎‡9 1‏
919 ‎‡a densityfunctionaltheorystudyofcorhandiratomsdepositedontheαal2o30001surface‏ ‎‡A Density Functional Theory Study of Co, Rh, and Ir Atoms Deposited on the α-Al2O3(0001) Surface‏ ‎‡9 1‏
919 ‎‡a densityfunctionaltheorystudyofthewaterdissociationonplatinumsurfacesgeneraltrends‏ ‎‡A Density functional theory study of the water dissociation on platinum surfaces: general trends‏ ‎‡9 1‏
919 ‎‡a dftstudyoftheadsorptionof500‏ ‎‡A DFT study of the adsorption of D-‏ ‎‡9 1‏
919 ‎‡a dftstudyoftheadsorptionof50050cysteineonflatandchiralsteppedgoldsurfaces‏ ‎‡A DFT study of the adsorption of D-(L-)cysteine on flat and chiral stepped gold surfaces‏ ‎‡9 1‏
919 ‎‡a effectoftheexchangecorrelationpotentialandofsurfacerelaxationonthedescriptionoftheh2odissociationoncu111‏ ‎‡A Effect of the exchange-correlation potential and of surface relaxation on the description of the H(2)O dissociation on Cu(111)‏ ‎‡9 1‏
919 ‎‡a effectoftheexchangecorrelationpotentialonthetransferabilityofbronstedevanspolanyirelationshipsinheterogeneouscatalysis‏ ‎‡A Effect of the Exchange-Correlation Potential on the Transferability of Brønsted-Evans-Polanyi Relationships in Heterogeneous Catalysis‏ ‎‡9 1‏
919 ‎‡a energeticandstructuralcharacterizationof2r3methylquinoxaline14dioxidesrbenzoylortertbutoxycarbonylexperimentalandcomputationalstudies‏ ‎‡A Energetic and structural characterization of 2-R-3-methylquinoxaline-1,4-dioxides (R = benzoyl ortert-butoxycarbonyl): experimental and computational studies‏ ‎‡9 1‏
919 ‎‡a energeticstudiesandphasediagramofthioxanthene‏ ‎‡A Energetic studies and phase diagram of thioxanthene.‏ ‎‡9 1‏
919 ‎‡a energeticsofthenobondsin2hydroxyphenazine501noxide‏ ‎‡A Energetics of the N−O Bonds in 2-Hydroxyphenazine-di-N-oxide‏ ‎‡9 1‏
919 ‎‡a enhancementofethaneselectivityinethaneethylenemixturesbyperfluorogroupsinzrbasedmetalorganicframeworks‏ ‎‡A Enhancement of Ethane Selectivity in Ethane-Ethylene Mixtures by Perfluoro Groups in Zr-Based Metal-Organic Frameworks‏ ‎‡9 1‏
919 ‎‡a erratumgoodperformanceofthem06familyofhybridmetageneralizedgradientapproximationdensityfunctionalsonadifficultcasecoadsorptiononmgo001jchemphys129124710‏ ‎‡A 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)]‏ ‎‡9 1‏
919 ‎‡a evaluationofthegromos56acarboforcefieldforthecalculationofstructuralvolumetricanddynamicpropertiesofaqueousglucosesystems‏ ‎‡A Evaluation of the GROMOS 56ACARBO Force Field for the Calculation of Structural, Volumetric, and Dynamic Properties of Aqueous Glucose Systems.‏ ‎‡9 1‏
919 ‎‡a evidencefortheinteractionsoccurringbetweenionicliquidsandtetraethyleneglycolinbinarymixturesandaqueousbiphasicsystems‏ ‎‡A Evidence for the interactions occurring between ionic liquids and tetraethylene glycol in binary mixtures and aqueous biphasic systems‏ ‎‡9 1‏
919 ‎‡a experimentalandcomputationalinvestigationoftheenergeticsofthe3isomersofmonochloroaniline‏ ‎‡A Experimental and Computational Investigation of the Energetics of the Three Isomers of Monochloroaniline‏ ‎‡9 1‏
919 ‎‡a experimentalandcomputationalinvestigationofthethermochemistryofthe6isomersofdichloroaniline‏ ‎‡A Experimental and computational investigation of the thermochemistry of the six isomers of dichloroaniline.‏ ‎‡9 1‏
919 ‎‡a experimentalandcomputationalstudiesonthemolecularenergeticsofchlorobenzophenones‏ ‎‡A Experimental and computational studies on the molecular energetics of chlorobenzophenones.‏ ‎‡9 1‏
919 ‎‡a experimentalandcomputationalstudyofthethermochemistryofthefluoromethylanilineisomers‏ ‎‡A Experimental and Computational Study of the Thermochemistry of the Fluoromethylaniline Isomers‏ ‎‡9 1‏
919 ‎‡a experimentalandcomputationalstudyonthemolecularenergeticsofindolineandindole‏ ‎‡A Experimental and computational study on the molecular energetics of indoline and indole.‏ ‎‡9 1‏
919 ‎‡a experimentalandcomputationalstudyonthethermochemistryofbromoanilines‏ ‎‡A Experimental and Computational Study on the Thermochemistry of Bromoanilines‏ ‎‡9 1‏
919 ‎‡a experimentalandcomputationalstudyonthethermochemistryoftheisomersofiodoanilineanddiiodoaniline‏ ‎‡A Experimental and computational study on the thermochemistry of the isomers of iodoaniline and diiodoaniline‏ ‎‡9 1‏
919 ‎‡a fluegasadsorptiononperiodicmesoporousphenylenesilicaadftapproach‏ ‎‡A Flue gas adsorption on periodic mesoporous phenylene-silica: a DFT approach‏ ‎‡9 1‏
919 ‎‡a fluorescentlabelingagentsforquorumsensingreceptors‏ ‎‡A Fluorescent labeling agents for quorum-sensing receptors‏ ‎‡9 1‏
919 ‎‡a fluorescentlabelingagentsforquorumsensingreceptorsflaqsinlivecells‏ ‎‡A Fluorescent labeling agents for quorum-sensing receptors (FLAQS) in live cells‏ ‎‡9 1‏
919 ‎‡a formaltotalsynthesisofjiadifenolideandsyntheticstudiestowardsecoprezizaanetypesesquiterpenes‏ ‎‡A Formal Total Synthesis of (-)-Jiadifenolide and Synthetic Studies toward seco-Prezizaane-Type Sesquiterpenes.‏ ‎‡9 1‏
919 ‎‡a geoarchaeologyofpleistoceneopenairsitesinthevilanovadabarquinhasantacitaarealowertejoriverbasincentralportugal‏ ‎‡A Geoarchaeology of Pleistocene open-air sites in the Vila Nova da Barquinha-Santa Cita area (Lower Tejo River basin, central Portugal)‏ ‎‡9 1‏
919 ‎‡a goodperformanceofthem06familyofhybridmetageneralizedgradientapproximationdensityfunctionalsonadifficultcasecoadsorptiononmgo‏ ‎‡A Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO‏ ‎‡9 1‏
919 ‎‡a goodperformanceofthem06familyofhybridmetageneralizedgradientapproximationdensityfunctionalsonadifficultcasecoadsorptiononmgo001‏ ‎‡A Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001)‏ ‎‡9 1‏
919 ‎‡a howdensityfunctionaltheorysurfaceenergiesmayexplainthemorphologyofparticlesnanosheetsandconversionfilmsbasedonlayereddoublehydroxides‏ ‎‡A How Density Functional Theory Surface Energies May Explain the Morphology of Particles, Nanosheets, and Conversion Films Based on Layered Double Hydroxides‏ ‎‡9 1‏
919 ‎‡a hydrogenbondingnetworksingabapentinproticpharmaceuticalsaltsnmrandinsilicostudies‏ ‎‡A Hydrogen bonding networks in gabapentin protic pharmaceutical salts: NMR and in silico studies‏ ‎‡9 1‏
919 ‎‡a implicitsolventeffectsinthedeterminationofbronstedevanspolanyirelationshipsforheterogeneouslycatalyzedreactions‏ ‎‡A Implicit solvent effects in the determination of Brønsted-Evans-Polanyi relationships for heterogeneously catalyzed reactions‏ ‎‡9 1‏
919 ‎‡a interactionofco2andch4withfunctionalizedperiodicmesoporousphenylenesilicaperiodicdftcalculationsandgasadsorptionmeasurements‏ ‎‡A Interaction of CO2 and CH4 with Functionalized Periodic Mesoporous Phenylene–Silica: Periodic DFT Calculations and Gas Adsorption Measurements‏ ‎‡9 1‏
919 ‎‡a kineticsandmechanismofhydrolysisofnacyloxymethylderivativesofazetidin21‏ ‎‡A Kinetics and mechanism of hydrolysis of N-acyloxymethyl derivatives of azetidin-2-one‏ ‎‡9 1‏
919 ‎‡a mechanismofionicliquidbasedacidicaqueousbiphasicsystemformation‏ ‎‡A Mechanism of ionic-liquid-based acidic aqueous biphasic system formation‏ ‎‡9 1‏
919 ‎‡a mechanismsofphaseseparationintemperatureresponsiveacidicaqueousbiphasicsystems‏ ‎‡A Mechanisms of phase separation in temperature-responsive acidic aqueous biphasic systems‏ ‎‡9 1‏
919 ‎‡a microwaveassistednndialkylationofaminefunctionalizedperiodicmesoporousphenylenesilicaaneasyandfastwaytodesignmaterials‏ ‎‡A Microwave-assisted N, N -dialkylation of amine-functionalized periodic mesoporous phenylene-silica: An easy and fast way to design materials‏ ‎‡9 1‏
919 ‎‡a modelingadsorptioninmetalorganicframeworkswithopenmetalsitespropanepropyleneseparations‏ ‎‡A Modeling adsorption in metal-organic frameworks with open metal sites: propane/propylene separations.‏ ‎‡9 1‏
919 ‎‡a modelingselfassemblyofsilicasurfactantmesostructuresinthetemplatedsynthesisofnanoporoussolids‏ ‎‡A Modeling self-assembly of silica/surfactant mesostructures in the templated synthesis of nanoporous solids‏ ‎‡9 1‏
919 ‎‡a modelingtracerdiffusioncoefficientsofanytypeofsolutesinpolarandnonpolardensesolvents‏ ‎‡A Modeling Tracer Diffusion Coefficients of Any Type of Solutes in Polar and Non-Polar Dense Solvents‏ ‎‡9 1‏
919 ‎‡a moleculardockingand3dquantitativestructureactivityrelationshipanalysesofpeptidylvinylsulfonesplasmodiumfalciparumcysteineproteasesinhibitors‏ ‎‡A Molecular docking and 3D-quantitative structure activity relationship analyses of peptidyl vinyl sulfones: Plasmodium Falciparum cysteine proteases inhibitors.‏ ‎‡9 1‏
919 ‎‡a moleculardynamicssimulationoftheearlystagesofthesynthesisofperiodicmesoporoussilica‏ ‎‡A Molecular dynamics simulation of the early stages of the synthesis of periodic mesoporous silica‏ ‎‡9 1‏
919 ‎‡a moleculardynamicssimulationstudiesoftheinteractionsbetweenionicliquidsandaminoacidsinaqueoussolution‏ ‎‡A Molecular Dynamics Simulation Studies of the Interactions between Ionic Liquids and Amino Acids in Aqueous Solution‏ ‎‡9 1‏
919 ‎‡a molecularenergeticsofcytosinerevisitedajointcomputationalandexperimentalstudy‏ ‎‡A Molecular energetics of cytosine revisited: a joint computational and experimental study‏ ‎‡9 1‏
919 ‎‡a molecularsimulationofsilicasurfactantselfassemblyinthesynthesisofperiodicmesoporoussilicas‏ ‎‡A Molecular simulation of silica/surfactant self-assembly in the synthesis of periodic mesoporous silicas‏ ‎‡9 1‏
919 ‎‡a molecularsimulationoftheadsorptionofmethaneinengelhardtitanosilicateframeworks‏ ‎‡A Molecular simulation of the adsorption of methane in Engelhard titanosilicate frameworks‏ ‎‡9 1‏
919 ‎‡a ncinnamoylatedchloroquineanaloguesasdualstageantimalarialleads‏ ‎‡A N-cinnamoylated chloroquine analogues as dual-stage antimalarial leads‏ ‎‡9 1‏
919 ‎‡a newmodelforpredictingadsorptionofpolarmoleculesinmetalorganicframeworkswithunsaturatedmetalsites‏ ‎‡A New Model for Predicting Adsorption of Polar Molecules in Metal-Organic Frameworks with Unsaturated Metal Sites‏ ‎‡9 1‏
919 ‎‡a newplatformforgravitationalmicrofluidicusingferrofluids‏ ‎‡A New Platform for Gravitational Microfluidic Using Ferrofluids‏ ‎‡9 1‏
919 ‎‡a novelcinnamicacid4aminoquinolineconjugatesbearingnonproteinogenicaminoacidstowardsthedevelopmentofpotentialdualactionantimalarials‏ ‎‡A Novel cinnamic acid/4-aminoquinoline conjugates bearing non-proteinogenic amino acids: towards the development of potential dual action antimalarials‏ ‎‡9 1‏
919 ‎‡a ontheneedforspinpolarizationinheterogeneouslycatalyzedreactionsonnonmagneticmetallicsurfaces‏ ‎‡A On the Need for Spin Polarization in Heterogeneously Catalyzed Reactions on Nonmagnetic Metallic Surfaces‏ ‎‡9 1‏
919 ‎‡a onthetheoreticalunderstandingoftheunexpectedo2activationbynanoporousgold‏ ‎‡A On the theoretical understanding of the unexpected O2 activation by nanoporous gold‏ ‎‡9 1‏
919 ‎‡a predictinghydrationgibbsenergiesofalkylaromaticsusingmolecularsimulationacomparisonofcurrentforcefieldsandthedevelopmentofanewparametersetforaccuratesolvationdata‏ ‎‡A 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 ‎‡9 1‏
919 ‎‡a predictionofmetallicnanotubereactivityforh2oactivation‏ ‎‡A Prediction of metallic nanotube reactivity for H2O activation.‏ ‎‡9 1‏
919 ‎‡a recyclingclassicaldrugsformalaria‏ ‎‡A "Recycling" classical drugs for malaria‏ ‎‡9 1‏
919 ‎‡a roleoftheorganiclinkerintheearlystagesofthetemplatedsynthesisofpmos‏ ‎‡A Role of the organic linker in the early stages of the templated synthesis of PMOs‏ ‎‡9 1‏
919 ‎‡a saltinginwithasaltingoutagentexplainingthecationspecificeffectsontheaqueoussolubilityofaminoacids‏ ‎‡A Salting-in with a salting-out agent: explaining the cation specific effects on the aqueous solubility of amino acids.‏ ‎‡9 1‏
919 ‎‡a slowreleaseofnobymicroporoustitanosilicateets4‏ ‎‡A Slow Release of NO by Microporous Titanosilicate ETS-4‏ ‎‡9 1‏
919 ‎‡a standardmolarenthalpiesofformationvapourpressuresandenthalpiesofsublimationof2chloro4nitroanilineand2chloro5nitroaniline‏ ‎‡A Standard molar enthalpies of formation, vapour pressures, and enthalpies of sublimation of 2-chloro-4-nitroaniline and 2-chloro-5-nitroaniline‏ ‎‡9 1‏
919 ‎‡a strikinghiv1entrybytargetinghiv1gp41butwhereshouldwetarget‏ ‎‡A Striking HIV-1 Entry by Targeting HIV-1 gp41. But, Where Should We Target?‏ ‎‡9 1‏
919 ‎‡a structureofchemisorbedco‏ ‎‡A Structure of Chemisorbed CO‏ ‎‡9 1‏
919 ‎‡a structureofchemisorbedco2speciesinaminefunctionalizedmesoporoussilicasstudiedbysolidstatenmrandcomputermodeling‏ ‎‡A Structure of Chemisorbed CO(2) Species in Amine-Functionalized Mesoporous Silicas Studied by Solid-State NMR and Computer Modeling.‏ ‎‡9 1‏
919 ‎‡a surfacemodelandexchangecorrelationfunctionaleffectsonthedescriptionofpdαal2o3‏ ‎‡A Surface model and exchange-correlation functional effects on the description of Pd/α-Al2O3‏ ‎‡9 2‏
919 ‎‡a synthesisandthermochemicalstudyofquinoxalinenoxidesenthalpiesofdissociationofthenobond‏ ‎‡A Synthesis and thermochemical study of quinoxaline-N-oxides: enthalpies of dissociation of the N-O bond‏ ‎‡9 1‏
919 ‎‡a enthalpiesofdissociationofthenobondsin2quinoxalinederivatives‏ ‎‡A The enthalpies of dissociation of the NO bonds in two quinoxaline derivatives‏ ‎‡9 1‏
919 ‎‡a originofthelcstontheliquidliquidequilibriumofthiophenewithionicliquids‏ ‎‡A The Origin of the LCST on the Liquid–Liquid Equilibrium of Thiophene with Ionic Liquids‏ ‎‡9 1‏
919 ‎‡a theoreticalstudyonthestabilityofformylphenolandformylanilinecompoundsandcorrespondingradicalsohornhvs100hbonddissociation‏ ‎‡A Theoretical study on the stability of formylphenol and formylaniline compounds and corresponding radicals: O-H or N-H vs C-H bond dissociation.‏ ‎‡9 1‏
919 ‎‡a thermochemicalstudieson3methylquinoxaline2carboxamide14dioxidederivativesenthalpiesofformationandofnobonddissociation‏ ‎‡A Thermochemical Studies on 3-Methyl-quinoxaline-2-carboxamide-1,4-dioxide Derivatives: Enthalpies of Formation and of N−O Bond Dissociation‏ ‎‡9 1‏
919 ‎‡a thermochemistryof2amino3quinoxalinecarbonitrile14dioxideevaluationofthemeandissociationenthalpyofthenobond‏ ‎‡A Thermochemistry of 2-amino-3-quinoxalinecarbonitrile-1,4-dioxide. Evaluation of the mean dissociation enthalpy of the (N-O) bond.‏ ‎‡9 1‏
919 ‎‡a thermochemistryofbithiophenesandthienylradicalsacalorimetricandcomputationalstudy‏ ‎‡A Thermochemistry of bithiophenes and thienyl radicals. A calorimetric and computational study‏ ‎‡9 1‏
919 ‎‡a thermodynamicpropertiesofquinoxaline14dioxidederivativesacombinedexperimentalandcomputationalstudy‏ ‎‡A Thermodynamic properties of quinoxaline-1,4-dioxide derivatives: a combined experimental and computational study‏ ‎‡9 1‏
919 ‎‡a towardanunderstandingoftheaqueoussolubilityofaminoacidsinthepresenceofsaltsamoleculardynamicssimulationstudy‏ ‎‡A Toward an understanding of the aqueous solubility of amino acids in the presence of salts: a molecular dynamics simulation study.‏ ‎‡9 1‏
919 ‎‡a towardthediscoveryofinhibitorsofbabesipain1ababesiabigeminacysteineproteaseinvitroevaluationhomologymodelingandmoleculardockingstudies‏ ‎‡A Toward the discovery of inhibitors of babesipain-1, a Babesia bigemina cysteine protease: in vitro evaluation, homology modeling and molecular docking studies‏ ‎‡9 1‏
919 ‎‡a turningperiodicmesoporousorganosilicasselectivetoco2ch4separationdepositionofaluminiumoxidebyatomiclayerdeposition‏ ‎‡A Turning periodic mesoporous organosilicas selective to CO2/CH4 separation: deposition of aluminium oxide by atomic layer deposition‏ ‎‡9 1‏
919 ‎‡a unanticipatedstereoselectivityinthereactionofprimaquine Alpha aminoamideswithsubstitutedbenzaldehydesacomputationalandexperimentalstudy‏ ‎‡A Unanticipated stereoselectivity in the reaction of primaquine Alpha -aminoamides with substituted benzaldehydes: a computational and experimental study‏ ‎‡9 1‏
919 ‎‡a understandinggasadsorptionselectivityinirmof8usingmolecularsimulation‏ ‎‡A Understanding Gas adsorption selectivity in IRMOF-8 using molecular simulation‏ ‎‡9 1‏
919 ‎‡a understandingthereactivityofmetallicnanoparticlesbeyondtheextendedsurfacemodelforcatalysis‏ ‎‡A Understanding the reactivity of metallic nanoparticles: beyond the extended surface model for catalysis.‏ ‎‡9 1‏
919 ‎‡a universalmodelforaccuratecalculationoftracerdiffusioncoefficientsingasliquidandsupercriticalsystems‏ ‎‡A Universal model for accurate calculation of tracer diffusion coefficients in gas, liquid and supercritical systems‏ ‎‡9 1‏
919 ‎‡a unravellingthestructureofchemisorbedco2speciesinmesoporousaminosilicasacriticalsurvey‏ ‎‡A Unravelling the Structure of Chemisorbed CO2 Species in Mesoporous Aminosilicas: A Critical Survey‏ ‎‡9 1‏
919 ‎‡a vaporliquidequilibriaofimidazoliumionicliquidswithcyanocontaininganionswithwaterandethanol‏ ‎‡A Vapor-Liquid Equilibria of Imidazolium Ionic Liquids with Cyano Containing Anions with Water and Ethanol‏ ‎‡9 1‏
919 ‎‡a viralsurfaceglycoproteinsgp120andgp41aspotentialdrugtargetsagainsthiv1briefoverview1quarterofacenturypasttheapprovalofzidovudinethe1antiretroviraldrug‏ ‎‡A 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.‏ ‎‡9 1‏
919 ‎‡a washingoutionicliquidsfrompolyethyleneglycoltoformaqueousbiphasicsystems‏ ‎‡A “Washing-out” ionic liquids from polyethylene glycol to form aqueous biphasic systems‏ ‎‡9 1‏
919 ‎‡a whyaresomecyanobasedionicliquidsbetterglucosesolventsthanwater‏ ‎‡A Why are some cyano-based ionic liquids better glucose solvents than water?‏ ‎‡9 1‏
919 ‎‡a 1h1hdoublequantumcrampsnmratveryfastmas‏ ‎‡A 1H-1H double-quantum CRAMPS NMR at very-fast MAS‏ ‎‡9 1‏
919 ‎‡a 1h1hdoublequantumcrampsnmratveryfastmasnur35khzaresolutionenhancementmethodtoprobe1h1hproximitiesinsolids‏ ‎‡A 1H-1H double-quantum CRAMPS NMR at very-fast MAS (nuR=35 kHz): a resolution enhancement method to probe 1H-1H proximities in solids‏ ‎‡9 1‏
919 ‎‡a 2and3acetylpyrrolesacombinedcalorimetricandcomputationalstudy‏ ‎‡A 2- and 3-acetylpyrroles: a combined calorimetric and computational study‏ ‎‡9 1‏
919 ‎‡a computationaluvvisspectroscopicstudyofthechemicalspeciationof2mercaptobenzothiazolecorrosioninhibitorinaqueoussolution‏ ‎‡A A computational UV–Vis spectroscopic study of the chemical speciation of 2-mercaptobenzothiazole corrosion inhibitor in aqueous solution‏ ‎‡9 1‏
919 ‎‡a dftstudyofthenodissociationongoldsurfacesdopedwithtransitionmetals‏ ‎‡A A DFT study of the NO dissociation on gold surfaces doped with transition metals‏ ‎‡9 1‏
919 ‎‡a accountingforvanderwaalsinteractionsbetweenadsorbatesandsurfacesindensityfunctionaltheorybasedcalculationsselectedexamples‏ ‎‡A Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples‏ ‎‡9 1‏
919 ‎‡a adsorptionofcoontherutiletio2‏ ‎‡A Adsorption of CO on the rutile TiO2‏ ‎‡9 1‏
919 ‎‡a adsorptionofcoontherutiletio2110surfaceadispersioncorrecteddensityfunctionaltheorystudy‏ ‎‡A Adsorption of CO on the rutile TiO2(110) surface: a dispersion-corrected density functional theory study.‏ ‎‡9 1‏
919 ‎‡a alternativeapproachforestimatingstaturefromlongbonesthatisnotpopulationorgroupspecific‏ ‎‡A An alternative approach for estimating stature from long bones that is not population- or group-specific‏ ‎‡9 1‏
919 ‎‡a analysisand3dreconstructionofheterogeneityinmalignantbraintumorsaninterdisciplinarycasestudyusinganovelcomputationalvisualizationapproach‏ ‎‡A Analysis and 3D reconstruction of heterogeneity in malignant brain tumors: an interdisciplinary case study using a novel computational visualization approach‏ ‎‡9 1‏
919 ‎‡a azomethanedecompositioncatalyzedbypt‏ ‎‡A Azomethane Decomposition Catalyzed by Pt‏ ‎‡9 1‏
919 ‎‡a azomethanedecompositioncatalyzedbypt111anexampleofantibronstedevanspolanyibehavior‏ ‎‡A Azomethane Decomposition Catalyzed by Pt(111):  An Example of Anti-Brönsted−Evans−Polanyi Behavior‏ ‎‡9 1‏
919 ‎‡a bifunctionalmixedlanthanidecyanobridgedcoordinationpolymersln05ln05h2o5lnlneu3+tb3+eu3+gd3+tb3+sm3+‏ ‎‡A 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+).‏ ‎‡9 1‏
943 ‎‡a 200x‏ ‎‡A 2008‏ ‎‡9 1‏
943 ‎‡a 201x‏ ‎‡A 2016‏ ‎‡9 1‏
943 ‎‡a 000x‏ ‎‡A 0001‏ ‎‡9 1‏
946 ‎‡a b‏ ‎‡9 1‏
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996 ‎‡2 PTBNP|1799978‏
996 ‎‡2 BNF|16928939‏
996 ‎‡2 ISNI|0000000068510956‏
996 ‎‡2 ISNI|0000000068091472‏
996 ‎‡2 ISNI|0000000443606141‏
996 ‎‡2 PTBNP|121350‏
996 ‎‡2 PTBNP|1877434‏
996 ‎‡2 BLBNB|000306153‏
996 ‎‡2 BNF|13421910‏
996 ‎‡2 LC|no2001054521‏
996 ‎‡2 DNB|1057187054‏
996 ‎‡2 LC|n 2023254854‏
996 ‎‡2 LC|n 80042790‏
996 ‎‡2 J9U|987007439339905171‏
996 ‎‡2 PTBNP|1699307‏
996 ‎‡2 PTBNP|63714‏
997 ‎‡a 0 0 lived 0 0‏ ‎‡9 1‏
998 ‎‡a Gomes,‏ ‎‡b José Richard Baptista‏ ‎‡2 PTBNP|958409‏ ‎‡3 title: (0.64, 'tuningfunctionalizedperiodicmesoporousorganosilicasforco2ch4separation', 'turningperiodicmesoporousorganosilicasselectivetoco2ch4separationdepositionofaluminiumoxidebyatomiclayerdeposition')‏