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By Dangi Ganga   Pillai Renjith   Somani Rajesh   Bajaj Hari   Jasra Raksh  

Molecular Simulation, Vol. 36, Iss. 5, 2010-04 ,pp. : 373-381

Taylor & Francis Ltd

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Density functional theory calculations of redox properties of iron-sulphur protein analogues

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Molecular Simulation, Vol. 37, Iss. 7, 2011-06 ,pp. : 572-590

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

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

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A study of synthesis gas conversion to methane and methanol over a Mo6P3 cluster using density functional theory

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Molecular Simulation, Vol. 34, Iss. 10-15, 2008-09 ,pp. : 1073-1084

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Structure and vibrational frequencies of 6-chloro-8-thia-1,4-epoxybicyclo[4.3.0]non-2-ene: density functional theory study

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Molecular Simulation, Vol. 34, Iss. 5, 2008-04 ,pp. : 567-574

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