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van der Waals interactions are critical in Car-Parrinello molecular dynamics simulations of porphyrin-fullerene dyads.
Topi Karilainen
Oana Cramariuc
Mikael Kuisma
Kirsi Tappura
Terttu I. Hukka
Published in:
J. Comput. Chem. (2015)
Keyphrases
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van der waals
molecular dynamics simulations
molecular dynamics
databases
total energy