van der Waals potential barrier for cobaltocene encapsulation into single-walled carbon nanotubes: classical molecular dynamics and ab initio study

By Azevedo David L.   Sato Fernando   Gomes de Sousa Filho Antonio   Galvão Douglas S.  

Molecular Simulation, Vol. 37, Iss. 9, 2011-08 ,pp. : 746-751

Taylor & Francis Ltd

Access to resources Recommend Favorite

Alternative scaling factor between Lennard-Jones and Exponential-6 potential energy functions

By Lim Teik-Cheng  

Molecular Simulation, Vol. 33, Iss. 13, 2007-11 ,pp. : 1029-1032

Taylor & Francis Ltd

Access to resources Recommend Favorite

The phase diagram of the Lennard-Jones fluid using temperature dependent interaction parameters

By Al-Matar Ali Kh.   Tobgy Ahmed   Suleiman Ibrahim  

Molecular Simulation, Vol. 34, Iss. 3, 2008-03 ,pp. : 289-294

Taylor & Francis Ltd

Access to resources Recommend Favorite

Potential energy surface of 4-hexyl-4′-cyanobiphenyl (6CB) on graphite surface: a DFT study with van der Waals corrections

By Sakuma Hiroshi  

Molecular Simulation, Vol. 38, Iss. 5, 2012-04 ,pp. : 425-431

Taylor & Francis Ltd

Access to resources Recommend Favorite

The bridge between first-principles calculations and grand canonical Monte Carlo simulations: Morse and Lennard-Jones force fields

By Li Kunjie   Cao Dapeng  

Molecular Simulation, Vol. 36, Iss. 14, 2010-12 ,pp. : 1157-1163

Taylor & Francis Ltd

Access to resources Recommend Favorite