22. J. Raúl Alvarez-Idaboy, Yves G. Smeyers, Alfonso Hernández-Laguna and Raúl González-Jonte, "Reaction Mechanism of the Acyl-Enzyme Formation in β-Lactam Hydrolysis by means of Quantum Chemical Modeling". Journal of Molecular Structure, (THEOCHEM) 2000, 504, 13. Abstract

23. J. Raúl Alvarez-Idaboy, Nelaine Mora-Diez, Annik Vivier-Bunge “A Quantum Chemical and CTST Explanation of Negative Activation Energies in OH-Addition to Substituted Ethenes” J. Am. Chem. Soc. 2000, 122, 3715. Abstract, HTML, PDF

24. J. Raul Alvarez-Idaboy, Nelaine Mora-Diez, Russell J. Boyd, and Annik Vivier-Bunge. "On the Importance of Prereactive Complexes in Molecule-Radical Reactions: Hydrogen Abstraction from Aldehydes by OH". J. Am. Chem. Soc. 2001, 123, 2018. Abstract, HTML, PDF

25. L. Bounaim, N. J. Smeyers, R. González-Jonte, J.R. Alvarez-Idaboy, A. Ezzamarty, Y. G. Smeyers, "A study of the nucleophilic attack of the beta-lactamic bond of antibiotics in water solution"  Journal of Molecular Structure (THEOCHEM) 2001, 539, 233. Abstract

26 A. Galano, J. R. Alvarez-Idaboy, L A. Montero, A. Vivier-Bunge, “OH Hydrogen Abstraction Reactions from Alanine and Glycine:A Quantum Mechanical Approach”. J. Comput. Chem.2001, 22, 1138. Abstract , HTML, PDF 

27 J. R. Alvarez-Idaboy, A. Galano, G. Bravo-Pérez, Ma. Esther Ruiz-Santoyo, “Rate Constants Dependence on the Size of Aldehydes in the NO3 + Aldehydes Reaction. An explanation via Quantum Chemical Calculations and CTST”.  J. Am. Chem. Soc. 2001, 123, 8387. Abstract Full: HTML / PDF 

28. Nelaine Mora-Diez, J. Raúl Alvarez-Idaboy, Russell J. Boyd. "A Quantum Chemical and TST Study of the OH Hydrogen-Abstraction Reaction from Substituted Aldehydes: FCHO and ClCHO". J. Phys. Chem. A
2001, 105, 9034. Abstract, HTML, PDF

29. Rocio Cartas Rosado, Ma. Esther Ruiz-Santoyo, J. Raúl Alvarez-Idaboy and Annik Vivier-Bunge. "Evidence of a Possible Cycloaddition Channel in the Ethene+NO3 Reaction". J. Phys. Chem. A 2001, 105, 9222. Abstract, HTML, PDF

30. Graciela Bravo-Pérez, J. Raúl Alvarez-Idaboy, Armando Cruz-Torres, Ma. Esther Ruíz, "Quantum Chemical and CTST Calculations of Rate Constants for the NO3+Alkane Reaction", J. Phys. Chem. A 2002, , 106, 4645. Abstract, HTML, PDF

31 A. Galano, J. R. Alvarez-Idaboy, G. Bravo-Perez, Ma. E. Ruiz-Santoyo, “Gas Phase Reactions of C1-C4 Alcohols with the OH radical: A Quantum Mechanical Approach”. Phys. Chem. Chem. Phys. 20024, 4648. Abstract , PDF, HTML Article 

32 A. Galano, J. R. Alvarez-Idaboy, M. E. Ruiz-Santoyo, A. Vivier-Bunge, “Rate Coefficient and Mechanism of the Gas Phase OH Hydrogen Abstraction Reaction from Formic Acid”, J. Phys. Chem. A 2002, 106, 9520. Abstract, HTML,  PDF 

33 A. Galano, J. R. Alvarez-Idaboy, G. Bravo-Perez, Ma. E. Ruiz-Santoyo, “Mechanism and Rate Coefficients of the Gas Phase OH Hydrogen Abstraction Reaction from Asparagine: A Quantum Mechanical Approach”, J. Mol. Struct. (Theochem)
2002, 617, 77. Abstract , HTML , PDF 

34 A. Galano Jiménez, L. A. Montero Cabrera, R. Álvarez Idaboy, Addis Londaitsbehere Trujillo, J. C. García Piñeiro, “Un Modelo Computacional de Reacciones Relacionadas con el Mal de Alzheimer en el Nivel Molecular” Rev. Cubana Invest. Biomed.
2002, 21, 54. Abstract , text (spanish) , pdf (spanish) 

35 M. Francisco-Marquez, J. R. Alvarez-Idaboy, A Galano, A. Vivier-Bunge, “Theoretical Study of the Initial Reaction between OH and Isoprene”, Phys. Chem. Chem. Phys.
2003, 5, 1392. Abstract , PDF , HTML

36 A. Galano, J. R. Alvarez-Idaboy, A. Cruz-Torres, M. E. Ruiz-Santoyo, “Kinetics and Mechanism of the Gas Phase OH Hydrogen abstraction Reaction from Methionine: A Quantum Mechanical Approach”. Int. J. Chem. Kinet.
2003, 35, 212. Abstract , HTML, PDF 

37 A. Galano, J. R. Alvarez-Idaboy, A. Cruz-Torres, Ma. Esther Ruiz-Santoyo, “Rate coefficients and mechanism of the gas phase OH hydrogen abstraction reaction from serine: a quantum mechanical approach”, J. Mol. Struct. (Theochem)
2003, 629, 165-174 (). Abstract , HTML , PDF  .

38 M. Francisco-Márquez, J. R. Alvarez-Idaboy, A. Galano, Annik Vivier-Bunge, “On the Role of s-cis Conformers in the Reaction of Dienes with OH Radicals”,  Phys. Chem. Chem. Phys.
2004, 6, 2237. Abstract, PDF , HTML

39 J. R. Alvarez-Idaboy, A. Cruz-Torres, A. Galano, Ma. E. Ruiz-Santoyo, “Structure-Reactivity Relationship in Ketones + OH Reactions: A Quantum Mechanical and TST Approach”, J. Phys. Chem. A.
2004, 108, 2740. Abstract Full: HTML / PDF 

40 A. Galano, J. R. Alvarez-Idaboy, E. Agacino-Valdés, Ma. E. Ruiz-Santoyo, “Quantum Mechanical Approach to Isoleucine + OH Gas Phase Reaction. Mechanism and Kinetics”, J. Mol. Struct. (Theochem)
2004, 676, 97. Abstract , HTML, PDF

41 R. Cartas-Rosado, J. R. Alvarez-Idaboy, A. Galano, A. Vivier-Bunge, “A theoretical Investigation of the Mechanism of the NO3 Addition to Alkenes”, J. Mol. Struct. (Theochem)
2004, 684, 51. Abstract , HTML , PDF  

42 A., Galano, J. R. Alvarez-Idaboy, M. E. Ruiz-Santoyo, A. Vivier-Bunge, “Mechanism and kinetics of the reaction of OH radicals with glyoxal and methylglyoxal: A Quantum Chemistry + CVT/SCT approach”. ChemPhysChem.
2004, 5, 1379. Abstract , HTML, PDF 

43 A., Galano, J. R. Alvarez-Idaboy, E. Agacino-Valdes, M. E. Ruiz-Santoyo, “Quantum mechanical approach to Leucine + OH gas phase reaction. Mechanism and kinetics” Rev. Soc. Mex. Quim. 2004, 48, 139. Full Paper 

44 A. Galano, J. R. Alvarez-Idaboy, Ma. E. Ruiz-Santoyo, A. Vivier-Bunge, “Glycolaldehide + OH gas phase reaction: A Quantum Chemistry + CVT/SCT Approach”, J. Phys. Chem. A. 2004, 109, 169. Abstract, HTML, PDF 

45 G. Bravo-Pérez, J. R. Alvarez-Idaboy, A. Galano, A. Cruz-Torres, “Quantum Chemical and Conventional TST Calculations of Rate Constants for the OH + Alkane Reaction” Chemical Physics. 2005, 310, 213. Abstract, PDF 

46 A. Galano, J. R. Alvarez-Idaboy “Ab initio Study of b-Alanine Conformers in Gas Phase” ARKIVOC, Issue in Honor of Prof. Eusebio Juaristi, 2005, vi, 7.  Full Paper 

47 Martín A. Iglesias-Arteaga, Gustavo A. Velázquez-Huerta, José M. Méndez-Stivalet, Annia Galano, J. Raúl Alvarez-Idaboy, “The Baeyer-Villiger reaction of 23-oxosapogenins” ARKIVOC, Issue in Honor of Prof. Eusebio Juaristi, 2005, vi, 109. Full Paper 

48 M. Francisco-Márquez, J. R. Alvarez-Idaboy, A. Galano, A. Vivier-Bunge, “A Possible Mechanism for Furan Formation in the Tropospheric Oxidation of Dienes”, Env. Sci. Technol. 2005, 39, 8797. Abstract, HTML, PDF, Supporting Information 

49 A. Cruz-Torres, A. Galano, J. R. Alvarez-Idaboy, “Kinetics and Mechanism of b-Alanine + OH Gas Phase Reaction: A Quantum Mechanical Approach”, PhysChemCemPhys. 2006, 8, 285. Abstract , PDF , HTML Article  

50 A. Galano, A. Cruz-Torres, J. R. Alvarez-Idaboy, “Isopropylcyclopropane + OH gas phase reaction: A Quantum Chemistry + CVT/SCT Approach”, J. Phys. Chem. A 2006, 110, 1917. Abstract, HTML, PDF 

51 A. Galano, J. R. Alvarez-Idaboy, A. Vivier-Bunge, “Computational quantum chemistry, a reliable tool in the understanding of gas phase reactions”
J. Chem. Ed. 2006, 83, 481. Abstract ,  Full text

52. J. Raúl Alvarez-Idaboy Lino Reyez, Julian Cruz; A New Specific Mechanism for the Acid Catalysis of the Addition Step in the Baeyer-Villiger Rearrangement, Org. Lett.  2006, 8, 1763. 
Abstract, HTML, PDF

53 A. Galano, J. R. Alvarez-Idaboy, “A new approach to Counterpoise correction to BSSE”, J. Comput. Chem. 2006, 27, 1203. Abstract, HTML, PDF

54 Uc, V. H.; Alvarez-Idaboy, J. R.; Galano, A.; Garcia-Cruz, I.; Vivier-Bunge, A. "Theoretical Determination of the Rate Constant for OH Hydrogen Abstraction from Toluene".  J. Phys. Chem. A 2006, 110, 10155. Abstract, HTML PDF, Supporting Information

 

 

 

 

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