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.

Jump to year: 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015

2013

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.


2012

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.


2011

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.


2010

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

2009

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.