Ab Initio and DFT Study of the Structures, Vibrations and Energetics of the Urea Dimer and Trimer

By Belosludov R.V.   Li Z-Q.   Kawazoe Y.  

Molecular Engineering, Vol. 8, Iss. 2, 1998-01 ,pp. : 105-120

Springer Publishing Company

Access to resources Recommend Favorite

Molecular physisorption on graphene and carbon nanotubes: a comparative ab initio study

By Henwood Daniel   David Carey J.  

Molecular Simulation, Vol. 34, Iss. 10-15, 2008-09 ,pp. : 1019-1023

Taylor & Francis Ltd

Access to resources Recommend Favorite

Ab initio DFT study of 6-mercapto-hexane SAMs: effect of Au surface defects on the monolayer assembly

By Hu Hang   Reven Linda   Rey Alejandro D.  

Molecular Simulation, Vol. 39, Iss. 4, 2013-04 ,pp. : 292-298

Taylor & Francis Ltd

Access to resources Recommend Favorite

Ab initio predictions of structural and elastic properties of struvite: contribution to urinary stone research

By Piechota Jacek   Prywer Jolanta   Torzewska Agnieszka  

Computer Methods in Biomechanics and Biomedical Engineering, Vol. 15, Iss. 12, 2012-12 ,pp. : 1329-1336

Taylor & Francis Ltd

Access to resources Recommend Favorite

Dynamic properties of methane, water and methane hydrates using computational simulations

By Castillo-Borja F.   Vazquez-Roman R.   Bravo-Sanchez U. I.  

Molecular Simulation, Vol. 36, Iss. 3, 2010-03 ,pp. : 229-239

Taylor & Francis Ltd

Access to resources Recommend Favorite