Welcome @ Molecular Modelling Group

Publications of the Molecular Modelling Group from surface

This page provides a complete list of our publications. We have provided the pdf version of the paper as well as added the links to provide quick access. However, do not hesitate to get in touch if you have any queries.

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58. view Computational Studies on SAMs of {Mn6} SMMs on Au(111): Do properties change upon grafting?
Totti*, F.; Rajaraman, G.; Iannuzzi, M. and Sessoli, R.
J. Phys. Chem. C. 2013, 117, 7186 DOI:10.1021/jp4009916.


43. view On the Kinetics of S-X (X=H, Me, S, Acetyl, CN) cleavage in the formation of Self-Assembled Monolayers of alkylthiols in Au(111)
Madhavan, J. Gopalan Rajaraman* and Federico Totti
Theo. Chem. Acc. 2012, 131,1150 DOI:10.1007/s00214-012-1150-x.


39. view Density functional studies on the energetic of methyl thiols and other alkyl/aromatic substituted thiols on Au(111)
Rajaraman, G.; Caneschi, A.; Gatteschi, D. and Totti, F.
Phys. Chem. Chem. Phys. 2011, 13, 3886 DOI:10.1039/C0CP02042G.


38. view A DFT exploration of the organization of thiols on Au(111): A route to SAM of Magnetic molecules
Rajaraman, G.; Caneschi, A.; Gatteschi, D. and Totti, F.
J. Mater. Chem. 2010, 20, 10747 DOI: 10.1039/C0JM02481C.

Publications from outside


34. view Modeling thiols on Au(111). Structural, thermodynamic, and magnetic properties of simple thiols and thiol- radicals   Bencini, A.; Rajaraman, G.; Totti, F. and Tusa, M.
Superlattice Mircrost. 2009, 46, 4 DOI:10.1016/j.spmi.2008.12.006.