The importance of global minimization and adequate theoretical tools for cluster optimization: the Ni₆ cluster caseRUETTE, Fernando; GONZALEZ, Carlos.Chemical physics letters. 2002, Vol 359, Num 5-6, pp 428-433, issn 0009-2614Article

Modeling Free-Radical Reactions, Produced by Hydrocarbon Cracking, with AsphaltenesPERAZA, Alexander; SANCHEZ, Morella; RUETTE, Fernando et al.Energy & fuels. 2010, Vol 24, Num JULAOU, pp 3990-3997, issn 0887-0624, 8 p.Article

A parametrical embedding method for catalytic modelingPOVEDA, Flor Marina; FERNANDEZ-SANZ, Javier; RUETTE, Fernando et al.Journal of molecular catalysis. A, Chemical. 2003, Vol 191, Num 1, pp 101-112, issn 1381-1169, 12 p.Article

Modeling extra framework aluminum (EFAL) formation in the zeolite ZSM-5 using parametric quantum and DFT methodsLISBOA, Orlando; SANCHEZ, Morella; RUETTE, Fernando et al.Journal of molecular catalysis. A, Chemical. 2008, Vol 294, Num 1-2, pp 93-101, issn 1381-1169, 9 p.Article

Theoretical modeling of molecular interactions of iron with asphaltenes from heavy crude oilROSALES, Sergio; MACHIN, Ivan; SANCHEZ, Morella et al.Journal of molecular catalysis. A, Chemical. 2006, Vol 246, Num 1-2, pp 146-153, issn 1381-1169, 8 p.Article

Theoretical study of dimeric dioxo-μ-oxo and oxo-bis (μ-oxo) of molybdenum complexes used in catalytic oxidations reactionsGRIFFE, Beulah; AGRIFOGLIO, Giuseppe; BRITO, Joaquin L et al.Catalysis today. 2005, Vol 107-08, pp 388-396, issn 0920-5861, 9 p.Conference Paper

An ab initio and DFT study of the interaction between ethanethiol and zeolitesSOSCUN, Humberto; CASTELLANO, Olga; HERNANDEZ, Javier et al.Journal of molecular catalysis. A, Chemical. 2007, Vol 278, Num 1-2, pp 165-172, issn 1381-1169, 8 p.Article

Theoretical study of the Ga/SAPO-11 catalyst Extra-framework gallium species and n-butane transformationSIERRAALTA, Anibal; GUILLEN, Yajaira; LOPEZ, Carmen M et al.Journal of molecular catalysis. A, Chemical. 2005, Vol 242, Num 1-2, pp 233-240, issn 1381-1169, 8 p.Article

Application of computational methods to catalytic systemsRUETTE, Fernando; SANCHEZ, Morella; ROSA-BRUSSIN, Marcos et al.Journal of molecular catalysis. A, Chemical. 2005, Vol 228, Num 1-2, pp 211-225, issn 1381-1169, 15 p.Conference Paper

The interaction of cis-2-butene over a 10-ring Brönsted acid site of zeolite: a theoretical studySOSCUN, Humberto; HERNANDEZ, Javier; CASTELLANO, Olga et al.Journal of molecular catalysis. A, Chemical. 2003, Vol 192, Num 1-2, pp 63-72, issn 1381-1169, 10 p.Article

Theoretical study of catalytic steam cracking on a asphaltene model moleculeMACHIN, Ivan; DE JESUS, Juan Carlos; RIVAS, Guaicaipuro et al.Journal of molecular catalysis. A, Chemical. 2005, Vol 227, Num 1-2, pp 223-229, issn 1381-1169, 7 p.Article