Ab Initio Calculations of the Atomic and Electronic Structure of SrZrO₃ (111) Surfaces

By Eglitis R. I.  

Ferroelectrics, Vol. 436, Iss. 1, 2012-01 ,pp. : 5-11

Taylor & Francis Ltd

Access to resources Recommend Favorite

Ab initio Compton maps of small molecules

By Staroverov Viktor N.   Davidson Ernest R.  

Molecular Physics, Vol. 99, Iss. 3, 2001-02 ,pp. : 175-186

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

Ab initio study on stacking sequences, free energy, dynamical stability and potential energy surfaces of graphite structures

By Anees P   Chandra Sharat   Panigrahi B K   Valsakumar M C  

Modelling and Simulation in Materials Science and Engineering, Vol. 22, Iss. 3, 2014-04 ,pp. : 35016-35029

IOP Publishing

Access to resources Recommend Favorite

Full-dimensional, ab initio potential energy surface for CH₃OH → CH₃+OH

By Qu Chen   Bowman Joel M.  

Molecular Physics, Vol. 111, Iss. 14-15, 2013-08 ,pp. : 1964-1971

Taylor & Francis Ltd

Access to resources Recommend Favorite