Contains the keyword ab-initio calculations
Icosahedral short-range order in amorphous Cu80Si20 by ab initio molecular dynamics simulation study. Intermetallics. 2012;30:122-6. Abstract
Fragmentation Methods: A Route to Accurate Calculations on Large Systems. Chem Rev. 2012;112:632-72.
Using a Reactive Force Field To Correlate Mobilities Obtained from Solid-State (13)C NMR on Mesoporous Silica Nanoparticle Systems. J Phys Chem C. 2011;115:16333-9. Abstract
