Ab-initio studies of pressure induced phase transitions in BaO

By Uludoğan Mustafa   ÇağIn Tahir   Strachan Alejandro   Goddard William  

Journal of Computer-Aided Materials Design, Vol. 8, Iss. 2-3, 2001-05 ,pp. : 193-202

Springer Publishing Company

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Quantitative structure–activity relationships from optimised ab initio bond lengths: steroid binding affinity and antibacterial activity of nitrofuran derivatives

By Smith P.J.   Popelier P.L.A.  

Journal of Computer-Aided Molecular Design, Vol. 18, Iss. 2, 2004-02 ,pp. : 135-143

Springer Publishing Company

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Modelling of carbohydrate–aromatic interactions: ab initio energetics and force field performance

By Spiwok Vojtěch   Lipovová Petra   Skálová Tereza   Vondráčková Eva   Dohnálek Jan   Hašek Jindřich   Králová Blanka  

Journal of Computer-Aided Molecular Design, Vol. 19, Iss. 12, 2005-12 ,pp. : 887-901

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Flexibility of a biotinylated ligand in artificial metalloenzymes based on streptavidin—an insight from molecular dynamics simulations with classical and ab initio force fields

By Panek Jarosław   Ward Thomas   Jezierska-Mazzarello Aneta   Novič Marjana  

Journal of Computer-Aided Molecular Design, Vol. 24, Iss. 9, 2010-09 ,pp. : 719-732

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Two-level parallelization of Ehrenfest force calculations in ab initio molecular dynamics simulation

By Li Hongjian  

Cluster Computing, Vol. 15, Iss. 3, 2012-09 ,pp. : 255-263

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