Additive intermolecular potentials from ab initio calculations: trends in Rg 2 -dihalogen van der Waals trimers

By Diez-Pardos Carmen   Valdés Alvaro   Prosmiti Rita  

Theoretical Chemistry Accounts, Vol. 118, Iss. 3, 2007-09 ,pp. : 511-517

Springer Publishing Company

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Computing the Fukui function from ab initio quantum chemistry: approaches based on the extended Koopmans’ theorem

By Ayers Paul   Melin Junia  

Theoretical Chemistry Accounts, Vol. 117, Iss. 3, 2007-03 ,pp. : 371-381

Springer Publishing Company

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Vertical Ionization Energies of α-L-Amino Acids as a Function of Their Conformation: an Ab Initio Study

By Dehareng Dominique   Dive Georges  

International Journal of Molecular Sciences, Vol. 5, Iss. 11, 2004-11 ,pp. : 301-332

MDPI

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Ab initio approach to calculating activation energies as functions of electrode potential Trial application to four-electron reduction of oxygen

By Anderson A.B.   Albu T.V.  

Electrochemistry Communications, Vol. 1, Iss. 6, 1999-06 ,pp. : 203-206

Elsevier

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Computer Simulation on Supercritical Carbon Dioxide Fluid - A potential model for the benzene-carbon dioxide system from ab initio calculations

By Shen J.-W.   Domanski K.B.   Kitao O.   Nakanishi K.  

Fluid Phase Equilibria, Vol. 104, Iss. unknown, 1995-03 ,pp. : 375-390

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