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.
2002,
4, 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