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Derechos | Preview | Fecha Public. | Título | Autor(es) | Tipo |
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 |
openAccess | | 2014 | A Computational Study of 2-Selenobarbituric Acid: Conformational Analysis, Enthalpy of Formation, Acidity and Basicity. | Notario, Rafael CSIC ORCID | artículo |
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 |
closedAccess | | 2016 | An integral equation and simulation study of hydrogen inclusions in a molecular crystal of short-capped nanotubes | Lomba, Enrique CSIC ORCID ; Bores, Cecilia CSIC ORCID; Notario, Rafael CSIC ORCID; Sánchez-Gil, V. CSIC | artículo |
openAccess | | 10-feb-2022 | Author Correction: 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. | corrigenda |
closedAccess | | 10-jul-2001 | Calorimetric and computational study of 1,3,5-trithiane | Roux, María Victoria CSIC ; Jiménez Sierra, M. Pilar CSIC ; Dávalos, J.Z. CSIC ORCID ; Notario, Rafael CSIC ORCID; Juaristi, E. | artículo |
closedAccess | | 17-ene-2007 | Calorimetric and computational study of 1,3-and 1,4-oxathiane sulfones | Roux, María Victoria CSIC ; Temprado, Manuel CSIC ORCID; Jiménez Sierra, M. Pilar CSIC ; Notario, Rafael CSIC ORCID; Guzmán-Mejía, R.; Juaristi, E. | artículo |
closedAccess | | 28-ene-2004 | Calorimetric and Computational Study of 1,3-Dithiacyclohexane 1,1-Dioxide (1,3-Dithiane Sulfone) | Roux, María Victoria CSIC ; Temprado, Manuel CSIC ORCID; Jiménez Sierra, M. Pilar CSIC ; Notario, Rafael CSIC ORCID; Guzmán-Mejía, R.; Juaristi, E. | artículo |
closedAccess | | 3-mar-2006 | Calorimetric and computational study of 1,4-dithiacyclohexane 1,1-dioxide (1,4-dithiane sulfone) | Roux, María Victoria CSIC ; Temprado, Manuel CSIC ORCID; Jiménez Sierra, M. Pilar CSIC ; Notario, Rafael CSIC ORCID; Guzmán-Mejía, R.; Juaristi, E. | artículo |
closedAccess | | 6-ago-2005 | Calorimetric and computational study of 3-buten-1-ol and 3-butyn-1-ol. Estimation of the enthalpies of formation of 1-alkenols and 1-alkynols | Vélez, Ederley; Quijano, Jairo; Gaviria, J.; Roux, María Victoria CSIC ; Jiménez Sierra, M. Pilar CSIC ; Temprado, Manuel CSIC ORCID; Martín-Valcárcel, Gloria CSIC; Pérez-Parajón, Juan; Notario, Rafael CSIC ORCID | artículo |
closedAccess | | 2005 | Calorimetric and computational study of sulfur-containing six-membered rings | Juaristi, E.; Notario, Rafael CSIC ORCID; Roux, María Victoria CSIC | artículo de revisión |
closedAccess | | 6-feb-2003 | Calorimetric and computational study of thiacyclohexane 1-oxide and thiacyclohexane 1,1-dioxide (thiane sulfoxide and thiane sulfone). Enthalpies of formation and the energy of the S=O bond | Roux, María Victoria CSIC ; Temprado, Manuel CSIC ORCID; Jiménez Sierra, M. Pilar CSIC ; Zenón Dávalos, Juan; Notario, Rafael CSIC ORCID; Guzmán-Mejía, R.; Juaristi, E. | artículo |
closedAccess | | 3-dic-1999 | Calorimetric, computational (G2(MP2) and G3) and conceptual study of the energetics of the isomeric 1,3- and 1,4-dithianes | Dávalos, J.Z. CSIC ORCID ; Flores, H.; Jiménez Sierra, M. Pilar CSIC ; Notario, Rafael CSIC ORCID; Roux, María Victoria CSIC ; Juaristi, E.; Ramachandra Shastry, M.C.; Liebman, Joel F. | artículo |
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 |
closedAccess | | 26-may-2006 | Computational study of 1,3-dithiane 1,1-dioxide (1,3-dithiane sulfone). Description of the inversion process and manifestation of stereoelectronic effects on1JC-H coupling constants | Notario, Rafael CSIC ORCID; Roux, María Victoria CSIC ; Cuevas, Gabriel; Cárdenas, Julio; Leyva, Verónica; Juaristi, E. | artículo |
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 |
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 |
closedAccess | | 4-jun-2005 | Cubane, cuneane, and their carboxylates: A calorimetric, crystallographic, calculational, and conceptual coinvestigation | Roux, María Victoria CSIC ; Dávalos, J.Z. CSIC ORCID ; Jiménez Sierra, M. Pilar CSIC ; Notario, Rafael CSIC ORCID; Castaño, Obis; Chickos, James S.; Hanshaw, William; Zhao, Hui; Rath, Nigam; Liebman, Joel F. | artículo |
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 |
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 |