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REDONDO CRISTOBAL, MARIA DEL PILAR

CATEDRATICOS DE UNIVERSIDAD
Química Física y Química Inorgánica
Química Teórica y Computacional
 
pilar.redondo@uva.es

Índice H en Scopus: 22
 

[][com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=76802]], camposKey:0035-8711 2023-01-01 Structure, spectroscopic signatures, and formation of hydroxy-azirine: a potential interstellar prebiotic molecule16591671, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=75022]], camposKey:0004-637X 2022-12-01 Structure and Spectroscopic Signatures of Interstellar Sodium Isocyanate Isomers00, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=75003]], camposKey:0953-8984 2022-07-20 Computational study on the affinity of potential drugs to SARS-CoV-2 main protease00, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=75023]], camposKey:0004-637X 2022-03-01 Hydroaluminum Isocyanide Isomers: Prediction of Spectroscopic Properties00, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=76801]], camposKey:0004-6361 2022-01-01 Toward the limits of complexity of interstellar chemistry: Rotational spectroscopy and astronomical search for n- and i-butanal00, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=66550]], camposKey:0004-6361 2021-02-01 Revisiting the OH + H2¿ H2O + H reaction at the molecular level: The plausible catalytic role of ice in its own reconstruction00, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=54664]], camposKey:0035-8711 2020-01-01 Amino acetaldehyde conformers: structure and spectroscopic properties18271833, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=54675]], camposKey:0004-6361 2020-01-01 Reconstruction of water ice: the neglected process OH + OH => H2O + O19, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=57486]], camposKey:0004-637X 2020-01-01 Structure and Spectroscopic Properties of Hydrocalcium Isocyanide Isomers: Plausible Astronomical Ca-bearing Molecules00, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=50466]], camposKey:2472-3452 2019-01-01 Formation of Protonated Glycine Isomers in the Interstellar Medium11701181, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=43235]], camposKey:0004-637X 2019-01-01 Spectroscopic parameters of HTiCN/HTiNC: New titanium compounds of astrochemical interest18, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=37981]], camposKey:1089-5639 2018-01-11 Structural Trends in Monoboronyl Compounds: Analysis of the Interaction of Second-Row Elements with BO398409, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=37979]], camposKey:1520-6106 2018-01-01 Intrinsic Antioxidant Potential of the Aminoindole Structure. A Computational Kinetics Study of Tryptamine00, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=43236]], camposKey:0035-8711 2018-01-01 Structure and spectroscopic properties of imine acetaldehyde: A possible interstellar molecule30423048, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=893]], camposKey:1432-0746 2017-07-01 Prebiotic molecules formation through the gas-phase reaction between HNO and CH2CHOH2+00, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=914]], camposKey:0004-637X 2017-02-20 Complex Organic Molecules Formation in Space Through Gas Phase Reactions: A Theoretical Approach00, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=50468]], camposKey:2472-3452 2017-01-01 Structure and Spectroscopic Properties of [Mg,C,N,O] Isomers: Plausible Astronomical Molecules158167, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=921]], camposKey:0004-637X 2016-01-01 PREDICTION OF THE SPECTROSCOPIC PARAMETERS OF NEW IRON COMPOUNDS: HYDRIDE OF IRON CYANIDE/ISOCYANIDE, HFeCN/HFeNC00, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=54723]], camposKey:0065-7727 2015-01-01 Computational study of possible ion-molecule reactions leading to precursors of biomolecules in the interstellar medium00, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=924]], camposKey:0004-6361 2015-01-01 Is the reaction between formic acid and protonated aminomethanol a possible source of glycine precursors in the interstellar medium?00, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=922]], camposKey:0021-9606 2015-01-01 Structure and spectroscopic properties of neutral and cationic tetratomic [C,H,N,Zn] isomers: A theoretical study00, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=1006]], camposKey:0004-637X 2014-01-01 Computational prediction of the spectroscopic parameters of methanediol, an elusive molecule for interstellar detection10, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=967]], camposKey:1463-9076 2014-01-01 Halogen-abstraction reactions from chloromethane and bromomethane molecules by alkaline-earth monocations1612116136, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=916]], camposKey:0004-637X 2014-01-01 PEPTIDE BOND FORMATION THROUGH GAS-PHASE REACTIONS IN THE INTERSTELLAR MEDIUM: FORMAMIDE AND ACETAMIDE AS PROTOTYPES00, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=985]], camposKey:0004-637X 2014-01-01 SOME INSIGHTS INTO FORMAMIDE FORMATION THROUGH GAS-PHASE REACTIONS IN THE INTERSTELLAR MEDIUM00, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=963]], camposKey:1089-5639 2013-08-22 Kinetics Studies of the Reactions of Main Fourth-Period Monocations (Ga+, Ge+, As+, and Se+) with Methyl Fluoride77427753, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=1002]], camposKey:1089-5639 2013-04-11 Reactivity of First-Row Transition Metal Monocations (Sc+, Ti+, V+, Zn+) with Methyl Fluoride: A Computational Study29322943, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=1008]], camposKey:1463-9076 2013-01-01 Computational study of peptide bond formation in the gas phase through ion-molecule reactions1300513012, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=980]], camposKey:0004-637X 2012-01-01 GAS-PHASE SYNTHESIS OF PRECURSORS OF INTERSTELLAR GLYCINE: A COMPUTATIONAL STUDY OF THE REACTIONS OF ACETIC ACID WITH HYDROXYLAMINE AND ITS IONIZED AND PROTONATED DERIVATIVES00, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=974]], camposKey:1463-9076 2012-01-01 Small carbides of third-row main group elements: structure and bonding in C3X compounds (X = K-Br)1492314932, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=990]], camposKey:0009-2614 2011-03-10 Structure and stability of neutral cyanide complexes of copper and zinc125129, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=1004]], camposKey:1432-881X 2011-03-01 Theoretical study of the C-F bond activation in methyl fluoride by alkaline-earth metal monocations609618, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=972]], camposKey:0009-2614 2010-11-10 Neutral cyanide complexes of iron: Structure and stability913, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=975]], camposKey:0021-9606 2010-09-28 Structure and bonding in third-row main group dicarbides C2X (X=K-Br)00, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=957]], camposKey:0009-2614 2010-01-26 A computational study of arsenic dicarbide (C2As)286289, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=954]], camposKey:1387-3806 2010-01-01 Could the reactions of formic acid with CH3NH2+/CH3NH3+ produce protonated glycine?2125, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=955]], camposKey:0004-6361 2010-01-01 The reaction between NH3+ and CH3COOH: a possible process for the formation of glycine precursors in the interstellar medium00, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=9449]], camposKey:0021-9606 2009-10-14 Gas-phase reaction between calcium monocation and fluoromethane: Analysis of the potential energy hypersurface and kinetics calculations00, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=995]], camposKey:0021-9606 2009-09-07 Cyanide complexes of Ti(IV): A computational study00, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=9442]], camposKey:1742-6588 2009-01-01 A Comparative Study of the DR Reactions of c-C3H3+ and 1-C3H3+: Preliminary Theoretical Studies00, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=9444]], camposKey:0301-0104 2009-01-01 Charged FeCn clusters: A comparison with TMCn+/TMCn- (TM = Sc, Ti, V, Co and Zn, n=1-8) systems113, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=961]], camposKey:1089-5639 2009-01-01 Polyisocyanides of Titanium15741577, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=9447]], camposKey:0021-9606 2009-01-01 Small iron doped carbon clusters: A comparison with early and late first-row transition metal doped clusters00, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=948]], camposKey:0009-2614 2009-01-01 Stability of protonated and ionized hydroxylamine in the interstellar medium174177, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=976]], camposKey:0020-7608 2008-08-15 A density functional study of CoCn (n=1-8) clusters: Structures and stabilities16841695, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=968]], camposKey:1387-3806 2008-06-15 Structural and electronic properties of ZnCn+/- clusters8794, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=970]], camposKey:1387-3806 2008-05-01 Structures and stabilities of charged cobalt-doped carbon clusters187198, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=946]], camposKey:1549-9618 2008-01-01 Gas-Phase Reaction of NH(2)(+) with Acetic Acid: Implications in Astrochemistry20852093, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=993]], camposKey:1089-5639 2007-07-19 Structure and bonding in first-row transition metal dicarbide cations MC2+63456353, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=960]], camposKey:1387-3806 2007-05-15 Structures and stabilities of non-linear VCn+/- (n=1-8) clusters101112, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=964]], camposKey:1549-9618 2007-03-01 Structure and stability of small ZnCn clusters657664, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=997]], camposKey:0009-2614 2007-01-01 A theoretical study of the [FeCN](+) system: Cyanide-isocyanide competition and isomerization barrier2227, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=9448]], camposKey:1387-3806 2007-01-01 Charged titanium-doped carbon clusters: Structures and energetics5061, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=994]], camposKey:1089-5639 2007-01-01 Cyanides and isocyanides of first-row transition metals: Molecular structure, bonding, and isomerization barriers63346344, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=982]], camposKey:0166-1280 2006-09-14 Ionization potential and electron affinity of VCn (n=1-8) open-chain clusters: A theoretical study225236, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=984]], camposKey:0947-6539 2006-09-06 Structure and bonding in first-row transition-metal dicarbides: Are they related to the stability of met-cars?69636975, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=978]], camposKey:1549-9618 2006-05-01 Small carbon clusters doped with vanadium metal: A density functional study of VCn (n=1-8)885893, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=999]], camposKey:0009-2614 2006-04-28 Structure of binary titanium-carbon ions: A theoretical study of TiC2+ and Ti2C4+289293, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=947]], camposKey:1089-5639 2006-03-23 Small ScCn cyclic clusters: A density functional study of their structure and stability40574064, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=9437]], camposKey:0032-0633 2006-02-01 Theoretical survey of the NH+CH3 potential energy surface in relation to Titan atmospheric chemistry181187, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=9445]], camposKey:0301-0104 2006-01-01 Structure of small TiCn clusters: A theoretical study431440, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=969]], camposKey:1089-5639 2005-09-29 Small carbon clusters doped with early transition metals: A theoretical study of ScCn, ScCn+, and ScCn- (n=1-8) open-chain clusters85948603, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=989]], camposKey:1089-5639 2004-12-16 Theoretical study of the structures and stabilities of small CaCn, CaCn+, and CaCn- (n=1-8) cyclic clusters1113211140, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=996]], camposKey:0002-7863 2004-11-10 On the competition between linear and cyclic isomers in second-row dicarbides1461114619, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=944]], camposKey:0166-1280 2004-11-08 Structures and stabilities of CaC3+ and CaC3H+ isomers143155, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=959]], camposKey:1089-5639 2004-07-29 Structure and properties of the open-chain calcium-doped carbon clusters CaCn, CaCn+, and CaCn- (n=1-8)64216429, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=966]], camposKey:0020-7608 2004-06-15 Theoretical study of possible ion-molecule reactions leading to precursors of glycine in the interstellar medium355360, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=953]], camposKey:0020-7608 2004-02-20 Theoretical study of the structures and stabilities of AlCn, AlCn+, and AlCn- (n=1-7) monocyclic clusters615626, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=949]], camposKey:1089-5639 2004-01-08 Structure and stability of small NaCn, NaCn+, and NaCn-, clusters: A theoretical study212224, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=945]], camposKey:0009-2614 2003-11-28 Structure and stability of binary calcium-carbon compounds: a comparative ab initio and DFT study of CaC2150159, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=971]], camposKey:1089-5639 2003-08-14 Theoretical study of small MgCn, MgCn+, and MgCn- cyclic clusters63176325, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=920]], camposKey:1089-5639 2003-07-31 Theoretical study of the reaction of HCl with C3H2+: A possible source of carbon-chlorine compounds in space58445853, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=991]], camposKey:1089-5639 2003-06-12 Theoretical study of MgCn, MgCn+, MgCn- (n=1-7) open-chain clusters46764682, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=934]], camposKey:0166-1280 2003-02-03 Structures and stabilities of C3Cl2 and C3Cl2+ isomers: a theoretical study5973, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=54676]], camposKey:0166-1280 2003-01-01 Ionization and protonation of NaC3: a theoretical study5973, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=911]], camposKey:1089-5639 2002-07-04 Reaction of C3H2+ with atomic chlorine: A theoretical study63466351, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=3676]], camposKey:1089-5639 2002-04-25 Theoretical study of AlCn, AlCn+, and AlCn- (n = 1-7) clusters42174225, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=986]], camposKey:0009-2614 2002-04-08 Structures and stabilities of CaC3 isomers509516, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=958]], camposKey:0020-7608 2002-01-05 Ionization and protonation of MgC3: A theoretical study114121, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=3677]], camposKey:0020-7608 2001-09-20 Theoretical study of AlC3 +660669, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=965]], camposKey:0009-2614 2001-08-10 Theoretical study of the structures and stabilities of NaC3 isomers563570, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=987]], camposKey:0020-7608 2001-07-15 Theoretical study of CnCl, CnCl+, CnCl- (n=1-7) clusters127135, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=992]], camposKey:0009-2614 2001-02-16 Structures and stabilities of MgC3 isomers: a theoretical study6470, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=983]], camposKey:1089-5639 2000-12-14 Reaction of C3H2+ with atomic nitrogen: A theoretical study1154111548, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=956]], camposKey:1089-5639 2000-11-02 Theoretical study of the reaction of Cl+ with C3H297339739, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=3678]], camposKey:1432-881X 2000-07-01 Theoretical study of the reaction of CN with C2H+2199202, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=913]], camposKey:0166-1280 2000-06-26 Structures and energies of the chlorine-substituted analogues of C3H2: an ab initio and density functional theory comparative study221232, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=973]], camposKey:0009-2614 2000-04-14 Theoretical study of AlC3: linear or cyclic ground state?481486, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=950]], camposKey:0009-2614 1999-12-24 Theoretical study of the C3Cl radical and its cation224232, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=981]], camposKey:1089-5639 1999-11-11 Theoretical study of the reaction of S+ with C3H291259131, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=979]], camposKey:0009-2614 1999-06-11 Theoretical study of the reaction of S+ with acetylene168178, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=962]], camposKey:1089-5639 1999-04-29 Theoretical study of the reaction of Si+ with C3H233103320, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=927]], camposKey:1089-5639 1998-05-28 Theoretical study of SiC3+39533958, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=9439]], camposKey:0026-8976 1997-11-01 A theoretical study of the dynamics of the reaction of P+ with ammonia743755, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=9438]], camposKey:0009-2614 1995-06-23 A THEORETICAL-STUDY OF THE REACTION OF SI+ WITH AMMONIA193198, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=9435]], camposKey:0009-2614 1994-12-02 A THEORETICAL-STUDY OF THE REACTION OF P+ WITH WATER - POTENTIAL-ENERGY SURFACES AND REACTION DYNAMICS358364, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=9440]], camposKey:0192-8651 1994-07-01 HIGH-PRECISION ATOMIC COMPUTATIONS FROM FINITE-ELEMENT TECHNIQUES - 2ND-ORDER CORRELATION ENERGIES FOR BE, CA, SR, CD, BA, YB, AND HG782790, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=9443]], camposKey:0953-4075 1993-08-14 COMPUTATION OF 2ND-ORDER CORRELATION ENERGIES USING A FINITE-ELEMENT METHOD FOR ATOMS WITH D-ELECTRONS22512261, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=1007]], camposKey:0022-3654 1993-02-25 THEORETICAL-STUDY OF POSSIBLE PROCESSES FOR THE INTERSTELLAR PRODUCTION OF PHOSPHORUS-COMPOUNDS - REACTION OF P+ WITH SH215211525, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=952]], camposKey:0022-3654 1993-01-07 THEORETICAL-STUDY OF A BASIC PROCESS IN INTERSTELLAR CHLORINE CHEMISTRY - REACTION OF C+ WITH HCL173176, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=9441]], camposKey:0020-7608 1993-01-01 ACCURATE 2ND-ORDER CORRELATION ENERGIES FOR MG AND AR563572, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=915]], camposKey:0166-1280 1992-01-31 PROTON AFFINITIES OF SNH AND HSN - AN ABINITIO STUDY OF THE STRUCTURES AND STABILITIES OF (H2NS)+261273, com.sigma.fs3.argos.domain.gpc.GpcArticlesRev[id=com.sigma.fs3.argos.domain.gpc.GpcArticlesRevPK[ifcactivitat=ARE, ifccomptador=1012]], camposKey:0022-3654 1991-07-11 THEORETICAL-STUDIES OF POSSIBLE PROCESSES FOR THE INTERSTELLAR PRODUCTION OF PHOSPHORUS-COMPOUNDS - REACTION OF P+ WITH WATER54435445, 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AYUDA A LA INVESTIGACIÓN

PUBLICACIONES

Artículos de revista (106)

Redondo P.; Sanz-Novo M.; Barrientos C.; Largo A. Structure, spectroscopic signatures, and formation of hydroxy-azirine: a potential interstellar prebiotic molecule. MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY 2023; 520(2): 1659-1671

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Proyectos (20)

SIMULACIONES COMPUTACIONALES EN ASTROQUÍMICA: PROPIEDADES ESPECTROSCÓPICAS Y REACTIVIDAD DE MOLÉCULAS INTERESTELARES. Equipo Investigadores: BARRIENTOS BENITO, MARIA CARMEN (IP); MARTINEZ GARCIA, MARIA DEL HENAR; REDONDO CRISTOBAL, MARIA DEL PILAR; LARGO CABRERIZO, ANTONIO; RAYON RICO, VICTOR MANUEL. Equipo de Trabajo: SANZ NOVO, MIGUEL. PID2020-117742GB-I00. Entidades Participantes: UNIVERSIDAD DE VALLADOLID (UVa). Entidades Financiadoras: AGENCIA ESTATAL DE INVESTIGACIÓN, 10.13039/501100011033, MICINN. MINISTERIO DE CIENCIA E INNOVACIÓN . 01/09/2021-31/08/2025

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Convenios/Contratos OTC (6)

MASTER EN QUÍMICA EXPERIMENTAL Y LABORATORIOS. Equipo Investigadores: ESPINET RUBIO, PABLO (IP); MIGUEL SAN JOSE, DANIEL; BARRADO ESTEBAN, ENRIQUE; MAYOR REAL, FERNANDO; VILLAFAÑE GONZALEZ, FERNANDO; GONZALEZ ORTEGA, ALFONSO; PEREZ ENCABO, ALFONSO; NIETO ROMAN, FRANCISCO JAVIER; PULIDO PELAZ, FRANCISCO JOSE; MIGUEL GARCIA, JESUS ANGEL; BERNAL YAGUE, JOSE LUIS; ANDRES GARCIA, JOSE MARIA; MARTIN ALVAREZ, JOSE MIGUEL; FERRERAS RODRIGUEZ, JOSE MIGUEL; CASARES GONZALEZ, JUAN ANGEL; LOPEZ ALONSO, JUAN CARLOS; JIMENEZ SEVILLA, JUAN JOSE; TORIBIO RECIO, LAURA; ALBENIZ JIMENEZ, ANA CARMEN; CALVO BLEYE, LUIS ANTONIO; DEBAN MIGUEL, LUIS MARIANO; BARBERO PEREZ, MARIA ASUNCION; SAÑUDO RUIZ, MARIA DEL CARMEN; VAZQUEZ BARBADO, MARIA DOLORES MARTINA; CUADRADO CURTO, MARIA PURIFICACION; BARDAJI LUNA, MANUEL; GONZALEZ NOGAL, ANA MARIA; REDONDO CRISTOBAL, MARIA DEL PILAR; IGLESIAS ALVAREZ, MARIA DEL ROSARIO; VEGA ALEGRE, MARIA DEL SOL; NOZAL NALDA, MARIA JESUS DEL; BAENA ALONSO, MARIA JESUS; TASCON GARCIA, MARIA LUZ; RODRIGUEZ MENDEZ, MARIA LUZ; MARTIN GOMEZ, MARIA TERESA; PARDO ALMUDI, RAFAEL; PEDROSA SAEZ, RAFAEL; COCO CEA, SILVERIO; GIRBES JUAN, TOMAS; CASTRILLEJO HERNANDEZ, MARIA YOLANDA; LESARRI GOMEZ, ALBERTO EUGENIO; ANDRES JUAN, CELIA. Entidades Participantes: UNIVERSIDAD DE VALLADOLID (UVa).. Entidades Financiadoras: SINENTIDADFINAN.. 30/10/2007

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OTROS

Tesis doctorales (2)

LARGO ESCUDERO, LAURA SÍNTESIS DE PRECURSORES DE GLICINA EN EL MEDIO INTERESTELAR: ESTUDIO TEÓRICO. Universidad de Valladolid; 2011.

 
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Congresos (14)

12th Congress on Electronic Structure: Principles and Applications (ESPA2022), Vigo ( ESPAÑA ) 20/06/2022 - 24/06/2022
(Póster). P. Redondo, M. Sanz-Novo, C. Barrientos, and A. Largo. Characterization of hydroxy-azirine: a possible interstellar prebiotic molecule
(Póster). C. Barrientos, M. Sanz-Novo, A. Largo and P. Redondo. Synthesis of Protonated Glycine Isomers in the Interstellar Medium
(Póster). A. Largo, P. Redondo, M. Sanz-Novo and C. Barrientos. Structure and Spectroscopic Properties of Hydrometal Isocyanide Isomers: Plausible Astronomical Ca- and Al-bearing Molecules
(Comunicación). Verónica Martín, Miguel Sanz-Novo, Iker León, Pilar Redondo, Antonio Largo, Carmen Barrientos and Henar Martínez. Computational study on the affinity of potential drugs to SARS-CoV-2 main protease
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Estancias de investigación (1)

AYUDAS UVA A LA INVESTIGACION: ESTANCIA DE INVESTIGACION : UNIVERSIAD PIERRE ET MARIE. 01/09/2009 - 09/12/2009
     UNIVERSIDAD PIERRE MARIE CURIE. PARIS ( FRANCIA )


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Participación en comités (3)

Evaluador en la primera convocatoria de movilidad personal académico del curso 2023-24 del programa Erasmus+ KA171. 27/10/2023
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Proyectos de innovación docente (11)

Estrategias de gamificación en las asignaturas de Química Física - PID2022/117. Universidad de Valladolid. 01/09/2022.
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