Hydration structure of Na⁺ and K⁺ from ab initio molecular dynamics based on modern density functional theory

By Bankura Arindam   Carnevale Vincenzo   Klein Michael L.  

Molecular Physics, Vol. 112, Iss. 9-10, 2014-05 ,pp. : 1448-1456

Taylor & Francis Ltd

Access to resources Recommend Favorite

Structure of NaCl and KCl concentrated aqueous solutions by ab initio molecular dynamics

By Cavallari Manuela   Cavazzoni Carlo   Ferrario Mauro  

Molecular Physics, Vol. 102, Iss. 9-10, 2004-01 ,pp. : 959-966

Taylor & Francis Ltd

Access to resources Recommend Favorite

Mechanisms of oxygen plasma damage of amine and methyl terminated organosilicate low-k dielectrics from ab initio molecular dynamics simulations

By Rimsza J M   Kelber J A   Du Jincheng  

Journal of Physics D: Applied Physics, Vol. 47, Iss. 33, 2014-08 ,pp. : 335204-335209

IOP Publishing

Access to resources Recommend Favorite

Ab initio Simulations of Fe and TiC clusters

By Postnikov A.V.   Entel P.  

Phase Transitions: A Multinational Journal, Vol. 77, Iss. 1-2, 2004-01 ,pp. : 149-159

Taylor & Francis Ltd

Access to resources Recommend Favorite

Generalised hydrodynamic description of the time correlation functions of liquid metals: ab initio molecular dynamics study

By Bryk Taras   Ruocco Giancarlo  

Molecular Physics, Vol. 111, Iss. 22-23, 2013-12 ,pp. : 3457-3464

Taylor & Francis Ltd

Access to resources Recommend Favorite