Theoretical Study of the Monomer Reaction Mechanism on Phillips CrO x /SiO 2 Catalyst Using Density Functional Theory (DFT) and Paired Interacting Orbitals (PIO) Methods

By Liu Boping   Fang Yuwei   Terano Minoru  

Molecular Simulation, Vol. 30, Iss. 13-15, 2004-11 ,pp. : 963-971

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DFT calculations of carbon monoxide adsorbed on anatase TiO₂ (101) and (001) surfaces: correlation between the binding energy and the CO stretching frequency

By Scaranto Jessica   Giorgianni Santi  

Molecular Simulation, Vol. 39, Iss. 3, 2013-03 ,pp. : 245-249

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DFT study of hydrogen adsorption on Al13 clusters

By Yarovsky Irene   Goldberg Alexander  

Molecular Simulation, Vol. 31, Iss. 6-7, 2005-05 ,pp. : 475-481

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Influence of HOCl…O3 and HOCl…HOCl interactions on the stability of O3(HOCl)2 complexes: a theoretical study

By Roohi Hossein   Nowroozi Ali-Reza   Ebrahimi Ali   Eshghi Fazlola   Ahmadepour Elham  

Molecular Simulation, Vol. 37, Iss. 5, 2011-04 ,pp. : 386-393

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A DFT study of the effect of K and SiO2 on syngas conversion to methane and methanol over an Mo6P3 cluster

By Zaman Sharif   Smith Kevin  

Molecular Simulation, Vol. 36, Iss. 2, 2010-02 ,pp. : 118-126

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