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| | Derechos | Preview | Fecha Public. | Título | Autor(es) | Tipo |
| 1 | closedAccess |  | 19-nov-2010 | Experimental and computational thermochemical study of α-alanine (DL) and β-alanine | Ribeiro da Silva, Manuel A. V.; Ribeiro da Silva, Maria das Dores M. C.; Santos, Ana Filipa L.O.M.; Roux, María Victoria CSIC ; Foces-Foces, Concepción CSIC; Notario, Rafael CSIC ORCID; Guzmán-Mejía, R.; Juaristi, E. | artículo |
| 2 | closedAccess |  | 6-abr-2012 | Substituent effects on the thermochemistry of thiophenes. a theoretical (G3(MP2)//B3LYP and G3) study | Notario, Rafael CSIC ORCID; Temprado, Manuel CSIC ORCID; Roux, María Victoria CSIC ; Liebman, Joel F. | artículo |
| 3 | closedAccess |  | 2017 | Thermochemistry of halogen-containing organic compounds with influence on atmospheric chemistry | Dávalos, J.Z. CSIC ORCID ; Notario, Rafael CSIC ORCID; Cuevas, Carlos A. CSIC ORCID; Oliva, José M. CSIC ORCID; Saiz-Lopez, A. CSIC ORCID | artículo |
| 4 | closedAccess |  | 2013 | Thermochemistry of uracils. experimental and computational enthalpies of formation of 5,6-dimethyl-, 1,3,5-trimethyl-, and 1,3,5,6-tetramethyluracils | Notario, Rafael CSIC ORCID; Emel'Yanenko, Vladimir N.; Roux, María Victoria CSIC ; Ros Cebriá, Francisco CSIC ORCID; Verevkin, Sergey P.; Chickos, James S.; Liebman, Joel F. | artículo |
| 5 | closedAccess |  | 2015 | Thermochemistry of uracil and thymine revisited | Emel'Yanenko, Vladimir N.; Verevkin, Sergey P.; Notario, Rafael CSIC ORCID | artículo |
| 6 | closedAccess |  | 26-sep-2011 | Thermophysical study of several α- And β-amino acid derivatives by differential scanning calorimetry (DSC) | Roux, María Victoria CSIC ; Notario, Rafael CSIC ORCID; Segura, Marta; Guzmán-Mejía, R.; Juaristi, E.; Chickos, James S. | artículo |
| 7 | openAccess |  | 14-mar-2013 | Diosgenone synthesis, anti-malarial activity and QSAR of analogues of this natural product | Pabón, Adriana; Escobar, Gustavo; Vargas, Esteban; Cruz, Víctor L. CSIC ORCID; Notario, Rafael CSIC ORCID; Blair, Silvia; Echeverri, Fernando | artículo |
| 8 | closedAccess |  | 2016 | Ab initio quantum-chemical computations of the electronic states in HgBr2 and IBr: Molecules of interest on the Earth’s atmosphere | Sitkiewicz, S.P.; Oliva, José M. CSIC ORCID; Dávalos, J.Z. CSIC ORCID ; Notario, Rafael CSIC ORCID; Saiz-Lopez, A. CSIC ORCID; Alcoba, Diego Ricardo; Oña, Ofelia B.; Roca-Sanjuán, D. | artículo |
| 9 | openAccess |  | 15-nov-2018 | Photoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and deposition | Saiz-Lopez, A. CSIC ORCID; Sitkiewicz, S.P.; Roca-Sanjuán, D.; Oliva, José M. CSIC ORCID; Dávalos, J.Z. CSIC ORCID ; Notario, Rafael CSIC ORCID; Jiskra, M.; Xu, Yang; Wang, Feiyue; Thackray, C.P.; Sunderland, Elsie M.; Jacob, Daniel J.; Travnikov, O.; Cuevas, Carlos A. CSIC ORCID; Acuña, A. Ulises CSIC; Rivero, Daniel CSIC; Plane, John M.C.; Kinnison, Douglas E.; Sonke, Jeroen E. | artículo |
| 10 | closedAccess |  | 2010 | Experimental and theoretical study of the structures and enthalpies of formation of 3 H -1,3-benzoxazole-2-thione, 3 H -1,3-benzothiazole-2-thione, and their tautomers | Roux, María Victoria CSIC ; Temprado, Manuel CSIC ORCID; Jiménez Sierra, M. Pilar CSIC ; Foces-Foces, Concepción CSIC; Notario, Rafael CSIC ORCID; Parameswar, Archana R.; Demchenko, Alexei V.; Chickos, James S.; Deakyne, Carol A.; Liebman, Joel F. | artículo |
| 11 | openAccess |  | 27-feb-2011 | Thermal behavior and polymorphism in medium-high temperature range of the sulfur containing amino acids l-cysteine and l-cystine | Foces-Foces, Concepción CSIC; Roux, María Victoria CSIC ; Notario, Rafael CSIC ORCID; Segura, Marta | artículo |
| 12 | closedAccess |  | 24-feb-2010 | Experimental and computational thermochemical study and solid-phase structure of 5,5-dimethylbarbituric acid | Roux, María Victoria CSIC ; Notario, Rafael CSIC ORCID; Foces-Foces, Concepción CSIC; Temprado, Manuel CSIC ORCID; Ros Cebriá, Francisco CSIC ORCID; Emel'Yanenko, Vladimir N.; Verevkin, Sergey P. | artículo |
| 13 | closedAccess |  | 22-dic-2010 | Thermophysical study of several barbituric acid derivatives by differential scanning calorimetry (DSC) | Temprado, Manuel CSIC ORCID; Roux, María Victoria CSIC ; Ros Cebriá, Francisco CSIC ORCID; Notario, Rafael CSIC ORCID; Segura, Marta; Chickos, James S. | artículo |
| 14 | openAccess |  | 27-ene-2013 | Intrinsic relative scales of electrophilicity and nucleophilicity | Chamorro, Eduardo; Duque-Noreña, Mario; Notario, Rafael CSIC ORCID; Pérez Ramírez, Patricia CSIC ORCID | artículo |
| 15 | closedAccess |  | 2017 | Stereoelectronic Interactions as a Probe for the Existence of the Intramolecular α-Effect | Juaristi, E.; Dos Passos Gomes, G.; Terent'Ev, A.O.; Notario, Rafael CSIC ORCID; Alabugin, I.V. | artículo |
| 16 | closedAccess |  | 23-mar-2011 | Experimental and computational thermochemical study of barbituric acids: Structure-energy relationship in 1,3-dimethylbarbituric acid | Roux, María Victoria CSIC ; Notario, Rafael CSIC ORCID; Foces-Foces, Concepción CSIC; Temprado, Manuel CSIC ORCID; Ros Cebriá, Francisco CSIC ORCID; Emel'Yanenko, Vladimir N.; Verevkin, Sergey P. | artículo |
| 17 | closedAccess |  | 2018 | Volatility and chemical stability of chromium, molybdenum, and tungsten hexacarbonyls | Monte, M.J.S.; Almeida, A.R.R.P.; Notario, Rafael CSIC ORCID | artículo |
| 18 | closedAccess |  | 2016 | Theoretical evidence for the relevance of n(F) → πc(C-X) (X = H, C, O, S) Stereoelectronic Interactions | Juaristi, E.; Notario, Rafael CSIC ORCID | artículo |
| 19 | closedAccess |  | mar-2013 | Experimental and computational study on the energetics of the cyclic anhydrides of glycine and alanine | Santos, Ana Filipa L.O.M.; Amaral, L. M. P. F.; Ribeiro da Silva, Maria das Dores M. C.; Roux, María Victoria CSIC ; Notario, Rafael CSIC ORCID | artículo |
| 20 | openAccess |  | 2014 | A Computational Study of 2-Selenobarbituric Acid: Conformational Analysis, Enthalpy of Formation, Acidity and Basicity. | Notario, Rafael CSIC ORCID | artículo |
| 21 | closedAccess |  | 2010 | What is the enthalpy of formation of acrylonitrile? | Notario, Rafael CSIC ORCID; Roux, María Victoria CSIC ; Liebman, Joel F. | artículo |
| 22 | closedAccess |  | 2018 | Stereoelectronic Interactions Exhibited by 1 J C-H One-Bond Coupling Constants and Examination of the Possible Existence of the Intramolecular α-Effect in Six-Membered Oxygen-Containing Heterocycles | Juaristi, E.; Notario, Rafael CSIC ORCID | artículo |
| 23 | closedAccess |  | 28-oct-2010 | Energetics of the lighter chalcogen analogues of carboxylic acid esters | Deakyne, Carol A.; Ludden, Alicia K.; Roux, María Victoria CSIC ; Notario, Rafael CSIC ORCID; Demchenko, Alexei V.; Chickos, James S.; Liebman, Joel F. | artículo |
| 24 | closedAccess |  | 2018 | Density Functional Theory Computational Reexamination of the Anomeric Effect in 2-Methoxy- and 2-Cyano-1,3-dioxanes and 1,3-Dithianes. Stereoelectronic Interactions Involving the Cyano (C=N:) Group Revealed by Natural Bond Orbital (NBO) Analysis | Juaristi, E.; Notario, Rafael CSIC ORCID | artículo |
| 25 | closedAccess |  | 2016 | Thermodynamic properties of 2,7-di-tert-butylfluorene - An experimental and computational study | Oliveira, J.A.S.A.; Freitas, V.L.S.; Notario, Rafael CSIC ORCID; Ribeiro da Silva, Maria das Dores M. C.; Monte, M.J.S. | artículo |
| 26 | closedAccess |  | 2015 | Theoretical examination of the S-C-P anomeric effect | Juaristi, E.; Notario, Rafael CSIC ORCID | artículo |
| 27 | closedAccess |  | 26-sep-2011 | Knowledge of a molecule: An experimental and theoretical study of the structure and enthalpy of formation of tetrahydro-2 H -1,3-oxazine-2-thione | Roux, María Victoria CSIC ; Temprado, Manuel CSIC ORCID; Jiménez Sierra, M. Pilar CSIC ; Notario, Rafael CSIC ORCID; Parameswar, Archana R.; Demchenko, Alexei V.; Chickos, James S.; Deakyne, Carol A.; Liebman, Joel F. | artículo |
| 28 | closedAccess |  | 2014 | Thermodynamic and conformational study of proline stereoisomers | Santos, Ana Filipa L.O.M.; Notario, Rafael CSIC ORCID; Ribeiro da Silva, Manuel A. V. | artículo |
| 29 | closedAccess |  | 2018 | Gas-Phase Acidities and Basicities of Alanines and N-Benzylalanines by the Extended Kinetic Method | Notario, Rafael CSIC ORCID; Dávalos, J.Z. CSIC ORCID ; Guzmán-Mejía, R.; Juaristi, E. | artículo |
| 30 | closedAccess |  | 2018 | Computational study of the thermal decomposition and the thermochemistry of allyl ethers and allyl sulfides | Aristizabal, L.; Ángel, Mariana; Orozco, Camila; Ruiz, Pablo; Quijano, J.; Notario, Rafael CSIC ORCID | artículo |
| 31 | closedAccess |  | 2014 | The enthalpy of formation of selenocysteine: A G3 and G4 quantum chemical study | Notario, Rafael CSIC ORCID; Chickos, James S.; Liebman, Joel F. | artículo |
| 32 | closedAccess |  | nov-2012 | The enthalpy of formation of methionine revisited | Roux, María Victoria CSIC ; Notario, Rafael CSIC ORCID; Segura, Marta; Chickos, James S.; Liebman, Joel F. | artículo |
| 33 | closedAccess |  | 17-sep-2018 | Vapour pressures and thermodynamic stability of the three aminophenol isomers | Almeida, A.R.R.P.; Notario, Rafael CSIC ORCID; Monte, M.J.S. | artículo |
| 34 | closedAccess |  | 2016 | Molecular magnetism in closo -azadodecaborane supericosahedrons | Alcoba, Diego Ricardo; Oña, Ofelia B.; Massaccesi, Gustavo E.; Torre, A.; Lain, L.; Notario, Rafael CSIC ORCID; Oliva, José M. CSIC ORCID | artículo |
| 35 | closedAccess |  | 2017 | Enthalpies of formation of four isoxazole derivatives in the solid and gas phases: application to the study of chemical equilibria | Perdomo, G.; Flores, H.; Notario, Rafael CSIC ORCID; Camarillo, E.A.; Amador, M.P. | artículo |
| 36 | closedAccess |  | 2017 | Halodiazirines and halodiazo compounds: a computational study of their thermochemistry and isomerization reaction | Zapata, L.A.; López, S.; Ruiz, P.; Quijano, J.; Notario, Rafael CSIC ORCID | artículo |
| 37 | closedAccess |  | 2012 | Thermophysical study of 2-thiobarbituric acids by differential scanning calorimetry | Roux, María Victoria CSIC ; Notario, Rafael CSIC ORCID; Segura, Marta; Chickos, James S. | artículo |
| 38 | closedAccess |  | 10-nov-2012 | Rediscovering the wheel. Thermochemical analysis of energetics of the aromatic diazines | Verevkin, Sergey P.; Emel'Yanenko, Vladimir N.; Notario, Rafael CSIC ORCID; Roux, María Victoria CSIC ; Chickos, James S.; Liebman, Joel F. | artículo |
| 39 | closedAccess |  | 16-jun-2011 | Experimental and computational thermochemical study of N-benzylalanines | Notario, Rafael CSIC ORCID; Roux, María Victoria CSIC ; Foces-Foces, Concepción CSIC; Ribeiro da Silva, Manuel A. V.; Ribeiro da Silva, Maria das Dores M. C.; Santos, Ana Filipa L.O.M.; Guzmán-Mejía, R.; Juaristi, E. | artículo |
| 40 | closedAccess |  | 2013 | A combined experimental and computational thermodynamic study of fluorene-9-methanol and fluorene-9-carboxylic acid | Oliveira, J.A.S.A.; Calvinho, M.M.; Notario, Rafael CSIC ORCID; Monte, M.J.S.; Ribeiro da Silva, Maria das Dores M. C. | artículo |
| 41 | closedAccess |  | 2014 | Thermochemical insights on the conformational energetics of azepan and azepan-1-ylacetonitrile | Freitas, V.L.S.; Leirosa, S.; Notario, Rafael CSIC ORCID; Ribeiro da Silva, Maria das Dores M. C. | artículo |
| 42 | closedAccess |  | 2014 | Experimental and computational thermochemical study of 1,3,5-trimethyl-, 1,5,5-trimethyl-, and 1,3,5,5-tetramethyl-barbituric acids | Notario, Rafael CSIC ORCID; Roux, María Victoria CSIC ; Ros Cebriá, Francisco CSIC ORCID; Emel'Yanenko, Vladimir N.; Verevkin, Sergey P. | artículo |
| 43 | closedAccess |  | 2014 | Thermochemistry of 1,3-diethylbarbituric and 1,3-diethyl-2-thiobarbituric acids: Experimental and computational study | Notario, Rafael CSIC ORCID; Roux, María Victoria CSIC ; Ros Cebriá, Francisco CSIC ORCID; Emel'Yanenko, Vladimir N.; Zaitsau, Dzmitry H.; Verevkin, Sergey P. | artículo |
| 44 | closedAccess |  | 2014 | Thermochemistry of methoxythiophenes: Measurement of their enthalpies of vaporization and estimation of their enthalpies of formation in the condensed phase | Temprado, Manuel CSIC ORCID; Notario, Rafael CSIC ORCID; Roux, María Victoria CSIC ; Verevkin, Sergey P. | artículo |
| 45 | closedAccess |  | 2013 | Computational reexamination of the eclipsed conformation in cis-2-tert-butyl-5-(tert-butylsulfonyl)-1,3-dioxane | Juaristi, E.; Notario, Rafael CSIC ORCID | artículo |
| 46 | closedAccess |  | 2018 | Thermochemistry of R-SH group in gaseous phase: Experimental and theoretical studies of three sulfur imidazole derivatives | Perdomo, G.; Flores, H.; Ramos, F.; Notario, Rafael CSIC ORCID; Freitas, V.L.S.; Ribeiro da Silva, Maria das Dores M. C.; Camarillo, E.A.; Dávalos, J.Z. CSIC ORCID | artículo |
| 47 | closedAccess |  | 2018 | Predicted Gas-Phase and Liquid-Phase Acidities of Carborane Carboxylic and Dicarboxylic Acids | Oliva, José M. CSIC ORCID; Humbel, S.; Santaballa, J.A.; Alkorta, Ibon CSIC ORCID ; Notario, Rafael CSIC ORCID; Dávalos, J.Z. CSIC ORCID ; Canle-L., M.; Bernhardt, E.; Holub, J.; Hnyk, D. | artículo |
| 48 | closedAccess |  | 2011 | Thermochemistry and quantum chemical calculations of two dibenzocycloalkane nitriles | Perişanu, Ştefan; Contineanu, Iulia; Neacşu, Ana; Notario, Rafael CSIC ORCID; Roux, María Victoria CSIC ; Liebman, Joel F.; Dodson, Bryan J. | artículo |
| 49 | closedAccess |  | 16-abr-2012 | Experimental and computational thermochemical study of 2-thiobarbituric acid: Structure-energy relationship | Roux, María Victoria CSIC ; Notario, Rafael CSIC ORCID; Zaitsau, Dzmitry H.; Emel'Yanenko, Vladimir N.; Verevkin, Sergey P. | artículo |
| 50 | closedAccess |  | 2016 | Computational study of the thermal decomposition of 2-methylbutyraldehyde and 2-pentanone through retro-ene reactions | Ruiz, P.; Castro, M.; López, S.; Zapata, Á.; Quijano, J.; Notario, Rafael CSIC ORCID | artículo |
