A Density Functional Theory Study of the Reactions of Dichlorocarbene and Isodichloromethane with H₂O

By Li Yun-Liang   Zuo Peng   Phillips David Lee  

Molecular Simulation, Vol. 30, Iss. 2-3, 2004-02 ,pp. : 173-178

Taylor & Francis Ltd

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Molecular structure, vibrational spectra and HOMO, LUMO analysis of 4-piperidone by density functional theory and ab initio Hartree-Fock calculations

By Sundaraganesan N.   Elango G.   Meganathan C.   Karthikeyan B.   Kurt M.  

Molecular Simulation, Vol. 35, Iss. 9, 2009-08 ,pp. : 705-713

Taylor & Francis Ltd

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

By Zaman Sharif   Smith Kevin  

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

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Study on Surface Tension for Non-polar and Associating Fluids Based on Density Functional Theory

By Liu Jin-Chen   Li Yi-Gui   Lu Jiu-Fang   Fu Dong  

Molecular Simulation, Vol. 29, Iss. 12, 2003-12 ,pp. : 809-815

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Density functional theory, restricted Hartree-Fock simulations and vibrational spectroscopic studies of nicorandil

By Meenakshi R.   Jaganathan Lakshmi   Gunasekaran S.   Srinivasan S.  

Molecular Simulation, Vol. 36, Iss. 6, 2010-05 ,pp. : 425-433

Taylor & Francis Ltd

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