Related content

Effect of microsolvation on zwitterionic glycine: an ab initio and density functional theory study

By Sahu Prabhat   Lee Shyi-Long  

Journal of Molecular Modeling, Vol. 14, Iss. 5, 2008-05 ,pp. : 385-392

Springer Publishing Company

Access to resources Recommend Favorite

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

Elsevier

Access to resources Recommend Favorite

A study of hydrogen bonds in p -substituted calix[4]-and calix[6]arenes by ab initio and electron density functional methods

By Novikov A.  

Journal of Structural Chemistry, Vol. 51, Iss. 6, 2010-12 ,pp. : 1024-1033

Springer Publishing Company

Access to resources Recommend Favorite

Structure, Energetics, and Electronic Properties of the Surface of a Promoted MoS₂ Catalyst: An ab Initio Local Density Functional Study

By Raybaud P.   Hafner J.   Kresse G.   Kasztelan S.   Toulhoat H.  

Journal of Catalysis, Vol. 190, Iss. 1, 2000-02 ,pp. : 128-143

Academic Press

Access to resources Recommend Favorite

Timescale of π‐Stacking Formation in a Benzene Trimer Cation Formed by Ionization of the Parent Neutral Trimer: A Direct Ab Initio Molecular Dynamics Study

By  

ChemistrySelect, Vol. 3, Iss. 4, 2018-01 ,pp. : 1113-1119

John Wiley & Sons Inc

Access to resources Recommend Favorite