Density Functional Theory Calculations of Molecular Hyperpolarizabilities

By Monev V.  

Molecular Engineering, Vol. 8, Iss. 3, 1998-01 ,pp. : 217-234

Springer Publishing Company

Access to resources Recommend Favorite

Density functional theory calculations on the nitrogenase cofactor and synthetic analogs

By Coucouvanis D.   Han J.   Ahlrichs R.   Nava P.   Huniar U.  

Journal of Inorganic Biochemistry, Vol. 96, Iss. 1, 2003-07 ,pp. : 19-19

Elsevier

Access to resources Recommend Favorite

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

By Niu Shuqiang   Ichiye Toshiko  

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

Taylor & Francis Ltd

Access to resources Recommend Favorite

Testing the feasibility of using the density functional theory route for pore size distribution calculations of ordered microporous carbons

By Roussel T.   Jagiello J.   Pellenq R. J.-M.   Thommes M.   Bichara C.  

Molecular Simulation, Vol. 32, Iss. 7, 2006-06 ,pp. : 551-555

Taylor & Francis Ltd

Access to resources Recommend Favorite

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

Access to resources Recommend Favorite