Pure and Applied Chemistry

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• Cahill Katharine J., Johnson Richard P.: Beyond Frontier Molecular Orbital Theory: A Systematic Electron Transfer Model (ETM) for Polar Bimolecular Organic Reactions. J. Org. Chem. 2013, 78, 1864. <http://dx.doi.org/10.1021/jo301731v>
• Leopoldini Monica, Chiodo Sandro G., Russo Nino, Toscano Marirosa: Detailed Investigation of the OH Radical Quenching by Natural Antioxidant Caffeic Acid Studied by Quantum Mechanical Models. J Chem Theory and Comput 2011, 7, 4218. <http://dx.doi.org/10.1021/ct200572p>
• Muya Jules Tshishimbi, De Proft Frank, Geerlings Paul, Nguyen Minh Tho, Ceulemans Arnout: Theoretical Study on the Regioselectivity of the B₈₀ Buckyball in Electrophilic and Nucleophilic Reactions Using DFT-Based Reactivity Indices. J Phys Chem A 2011, 115, 9069. <http://dx.doi.org/10.1021/jp2050367>
• Huang Mingqiang, Wang Zhenya, Hao Liqing, Zhang Weijun, Remko Milan, Mota Antonio J., Cienfuegos Luis ��lvarez de, Robles Rafael, Perea-Buceta Jes��s E., Colacio Enrique, Tim��n Vicente, Hern��ndez-Laguna Alfonso: Density functional theory study on the mechanism of OH-initiated atmospheric photooxidation of ethylbenzene. Journal of Molecular Structure: THEOCHEM 2010, 944, 21. <http://dx.doi.org/10.1016/j.theochem.2009.12.015>
• Chiodo Sandro G., Leopoldini Monica, Russo Nino, Toscano Marirosa: The inactivation of lipid peroxide radical by quercetin. A theoretical insight. Phys Chem Chem Phys 2010, 12, 7662. <http://dx.doi.org/10.1039/b924521a>
• Mota Antonio J., Prados-Joya Gonzalo, Arráez-Román David, Sánchez-Polo Manuel, Robles Rafael, Ferro-García MaÁngeles, Rivera-Utrilla José: A convenient antibiotic indicator in the ozone treatment of wastewaters. An experimental and theoretical study. New J Chem 2010, 34, 2205. <http://dx.doi.org/10.1039/c0nj00171f>
• Ramírez-Anguita Juan M., González-Lafont Àngels, Lluch José M.: Formation pathways of DMSO from DMS-OH in the presence of O₂ and NO_x: A theoretical study. J Comput Chem 2009, 30, 173. <http://dx.doi.org/10.1002/jcc.21049>
• Ramírez-Anguita Juan M., González-Lafont Àngels, Lluch José M.: Formation pathways of DMSO₂ in the addition channel of the OH-initiated DMS oxidation: A theoretical study. J Comput Chem 2009, 30, 1477. <http://dx.doi.org/10.1002/jcc.21168>
• Ramírez-Anguita Juan M., González-Lafont Àngels, Lluch José M.: Formation pathways of CH3SOH from CH3S(OH)CH3 in the presence of O2: a theoretical study. Theor Chem Acc 2009, 123, 93. <http://dx.doi.org/10.1007/s00214-009-0547-7>
• Martínez Jorge, Toro-Labbé Alejandro: The reaction force. A scalar property to characterize reaction mechanisms. J Math Chem 2009, 45, 911. <http://dx.doi.org/10.1007/s10910-008-9478-0>
• STARIKOV EVGENI B., HENNIG DIRK, NORDÉN BENGT: PROTEIN FOLDING AS A RESULT OF 'SELF-REGULATED STOCHASTIC RESONANCE': A NEW PARADIGM?. Biophys. Rev. Lett. 2008, 03, 343. <http://dx.doi.org/10.1142/S1793048008000800>
• González-García Núria, González-Lafont Àngels, Lluch José M.: Kinetic Study on the Reaction of OH Radical with Dimethyl Sulfide in the Absence of Oxygen. Chem Eur J of Chem Phys 2007, 8, 255. <http://dx.doi.org/10.1002/cphc.200600398>
• González-García Núria, González-Lafont Àngels, Lluch José M.: Electronic structure study of the initiation routes of the dimethyl sulfide oxidation by OH. J Comput Chem 2005, 26, 569. <http://dx.doi.org/10.1002/jcc.20190>
• Gonz��lez-Lafont ��ngels, Lluch Jos�� M.: Rate constants of gas-phase hydrogen abstraction reactions: a balance between the association and the abstraction dynamical bottlenecks. Journal of Molecular Structure: THEOCHEM 2004, 709, 35. <http://dx.doi.org/10.1016/j.theochem.2003.10.071>
• Masgrau Laura, González-Lafont Àngels, Lluch José M: On the evaluation of quasi-thermodynamic magnitudes from rate constant values. Influence of the variational and tunnelling contributions. chem phys letts 2002, 353, 154. <http://dx.doi.org/10.1016/S0009-2614(01)01489-0>
• Bauerfeldt Glauco F., de Albuquerque Leila M.M., Arbilla Graciela, da Silva Edilson C.: Unimolecular reactions on formaldehyde S0 PES. Journal of Molecular Structure: THEOCHEM 2002, 580, 147. <http://dx.doi.org/10.1016/S0166-1280(01)00609-1>
• Bauerfeldt G.F., Arbilla G., da Silva E.C.: Theoretical study and rate constants for the unimolecular isomerization of YONO (Y=F, Cl and Br). Journal of Molecular Structure: THEOCHEM 2001, 539, 223. <http://dx.doi.org/10.1016/S0166-1280(00)00791-0>
• Masgrau Laura, González-Lafont Àngels, Lluch José M.: The reactions CH[sub n]D[sub 4−n]+OH→P and CH[sub 4]+OD→CH[sub 3]+HOD as a test of current direct dynamics computational methods to determine variational transition-state rate constants. I. J Chem Phys 2001, 114, 2154. <http://dx.doi.org/10.1063/1.1335655>
• Masgrau Laura, González-Lafont Àngels, Lluch José M.: The reactions CH[sub n]D[sub 4−n]+OH→P and CH[sub 4]+OD→CH[sub 3]+HOD as a test of current direct dynamics multicoefficient methods to determine variational transition state rate constants. II. J Chem Phys 2001, 115, 4515. <http://dx.doi.org/10.1063/1.1389848>
• Martínez-Núñez Emilio, Marques Jorge M. C., Vázquez Saulo A.: A direct dynamics study of the H[sub 2] elimination from 2,5-dihydrofuran. J Chem Phys 2001, 115, 7872. <http://dx.doi.org/10.1063/1.1409359>
• Benderskii V.A., Vetoshkin E.V., Irgibaeva I.S., Trommsdorff H.P.: Tunneling splittings in vibrational spectra of non-rigid molecules. Chemical Phys 2000, 262, 393. <http://dx.doi.org/10.1016/S0301-0104(00)00319-0>
• Berger Christian, Dieterich Stefan, Dilger Ulrich, Geuenich Daniel, Helios Heike, Herges Rainer, Kirchmer Peter, Röttele Herbert, Schröder Gerhard: Das thermische Verhalten der Spiroozonide aus Formaldehyd-O-oxid und Troponderivaten: eine eingeschnürte Reaktion. Angew Chem 1998, 110, 1954. <http://dx.doi.org/10.1002/(SICI)1521-3757(19980703)110:13/14<1954::AID-ANGE1954>3.0.CO;2-U>
• Bianchini Roberto, Lenoir Dieter, Herges Rainer, Grunenberg Jörg, Chiappe Cinzia, Lemmen Peter: Spektroskopischer Nachweis und theoretische Untersuchungen eines 2:1-Brom-Olefin-π-Komplexes. Angew Chem 1997, 109, 1339. <http://dx.doi.org/10.1002/ange.19971091208>
• Villà Jordi, González-Lafont Angels, Lluch José M., Corchado José C., Espinosa-Garcı́a Joaquı́n: Understanding the activation energy trends for the C[sub 2]H[sub 4]+OH→C[sub 2]H[sub 4]OH reaction by using canonical variational transition state theory. J Chem Phys 1997, 107, 7266. <http://dx.doi.org/10.1063/1.474967>
• Camanyes Santiago, Lluch JoséM., Bertrán Juan: On the deprotonation of the cation radicals of substituted ethylenes. A heterolytic or homolytic process?. Chemical Phys 1996, 204, 419. <http://dx.doi.org/10.1016/0301-0104(95)00336-3>
• Corchado J. C., Espinosa-García J.: Theoretical study of the CH4+F→CH3+FH reaction. I. Ab initio reaction path. J Chem Phys 1996, 105, 3152. <http://dx.doi.org/10.1063/1.472183>
• SOJKA ZBIGNIEW: Molecular Aspects of Catalytic Reactivity. Application of EPR Spectroscopy to Stuies of the Mechanism of Heterogeneous Catalytic Reactions. Catal Rev —Sci Eng 1995, 37, 461. <http://dx.doi.org/10.1080/01614949508006448>
• Espinosa-García J., Corchado J. C.: Variational transition-state theory calculation using the direct dynamics method: NH3+H→NH2+H2 reaction. J Chem Phys 1994, 101, 1333. <http://dx.doi.org/10.1063/1.467826>
• Espinosa-García J., Corchado J. C.: Analysis of certain factors in the direct dynamics method: Variational rate constant of the NH3+OH→NH2+H2O reaction. J Chem Phys 1994, 101, 8700. <http://dx.doi.org/10.1063/1.468065>
• Murray Jane S., Brinck Tore, Politzer Peter, Sol�� M., Carbonell E., Lled��s A., Duran M., Bertran J., Ritchie James P.: Applications of calculated local surface ionization energies to chemical reactivity. Journal of Molecular Structure: THEOCHEM 1992, 255, 271. <http://dx.doi.org/10.1016/0166-1280(92)85016-E>
• Giménez Xavier, Moreno Miquel, Lluch José M.: Ab initio study of the NH3 + OH reaction. Chemical Phys 1992, 165, 41. <http://dx.doi.org/10.1016/0301-0104(92)80041-S>
• Bosch Enric, Moreno Miquel, Lluch José M.: A semiclassical simulation for tunneling dynamics of malonaldehyde and hydrogenoxalate anion. Chemical Phys 1992, 159, 99. <http://dx.doi.org/10.1016/0301-0104(92)80063-2>
• Bosch Enric, Moreno Miquel, Lluch José M., Bertrán Juan: Comparison between intramolecular proton transfers involving the carboxylate and alkoxide groups. Chemical Phys 1990, 148, 77. <http://dx.doi.org/10.1016/0301-0104(90)89008-E>
• Bosch Enric, Moreno Miquel, Lluch José M., Bertrán Juan: Bidimensional tunneling dynamics of malonaldehyde and hydrogenoxalate anion. A comparative study. J Chem Phys 1990, 93, 5685. <http://dx.doi.org/10.1063/1.459562>