Femtosecond-laser-induced bond breaking and structural modifications in silicon, TiO [TEX equation: _2] , and defective graphene: an ab initio molecular dynamics study

By Zijlstra Eeuwe   Zier Tobias   Bauerhenne Bernd   Krylow Sergej   Geiger Philipp   Garcia Martin  

Applied Physics A, Vol. 114, Iss. 1, 2014-01 ,pp. : 1-9

Springer Publishing Company

Access to resources Recommend Favorite

The Effect of the Electronic Nature of Spectator Ligands in the C–H Bond Activation of Ethylene by Cr(III) Silicates: An ab initio Study

By Núñez-Zarur Francisco   Comas-Vives Aleix  

CHIMIA International Journal for Chemistry, Vol. 69, Iss. 4, 2015-04 ,pp. : 225-229

Swiss Chemical Society

Access to resources Recommend Favorite

Dividing a complex reaction involving a hypervalent iodine reagent into three limiting mechanisms by ab initio molecular dynamics

By  

JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol. 36, Iss. 11, 2015-04 ,pp. : 785-794

John Wiley & Sons Inc

Access to resources Recommend Favorite

Gas‐Phase Reaction of CeV2O7+ with C2H4: Activation of CC and CH Bonds

By  

CHEMPHYSCHEM, Vol. 15, Iss. 18, 2014-12 ,pp. : 4117-4125

John Wiley & Sons Inc

Access to resources Recommend Favorite

An ab initio molecular dynamics study of hydronium complexation in Na-montmorillonite

By Churakov Sergey   Kosakowski Georg  

Philosophical Magazine, Vol. 90, Iss. 17-18, 2010-06 ,pp. : 2459-2474

Taylor & Francis Ltd

Access to resources Recommend Favorite