Density functional theory study of the adsorption of oxygen molecule on iron phthalocyanine and cobalt phthalocyanine

By Wang Guofeng   Ramesh Nitia   Hsu Andrew   Chu Deryn   Chen Rongrong  

Molecular Simulation, Vol. 34, Iss. 10-15, 2008-09 ,pp. : 1051-1056

Taylor & Francis Ltd

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Underpotential deposition of hydrogen on Pt(111): a combined direct molecular dynamics/density functional theory study

By Mateo Juan   Tryk Donald   Cabrera Carlos   Ishikawa Yasuyuki  

Molecular Simulation, Vol. 34, Iss. 10-15, 2008-09 ,pp. : 1065-1072

Taylor & Francis Ltd

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Density functional study of sulphur hexafluoride (SF6) and its hydrogen derivatives

By Bruska Marta Kinga   Piechota Jacek  

Molecular Simulation, Vol. 34, Iss. 10-15, 2008-09 ,pp. : 1041-1050

Taylor & Francis Ltd

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Density functional theory study on the mechanism and thermochemistry of olefins addition to nickel dithiolenes

By Sun Li-Li   Zhang Sheng-Fei   Qing-Zhen Han   Yue-Hong Zhao   Hao Wen  

Molecular Simulation, Vol. 37, Iss. 10, 2011-09 ,pp. : 813-823

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Electronic properties of poly(vinylidene fluoride): a density functional theory study

By Ortiz E.   Cuan A.   Badillo C.   Cortes-Romero C. M.   Wang Q.   Norena L.  

Molecular Simulation, Vol. 35, Iss. 6, 2009-05 ,pp. : 477-482

Taylor & Francis Ltd

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