3 papers
cond-mat.other2008★ 1 cited
Lipid thermodynamics : melting is molecular
Sailaja Krishnamurty, Milen Stefanov, Tzonka Mineva +5
This computational experiment demonstrates that chain melting in lipids is a molecular process. BOMD is certainly the best method to reproduce such dynamics properties, since the e…
cond-mat.other2008★ 1 cited
DFT-based Conformational Analysis of a Phospholipid Molecule (DMPC)
S. Krishnamurty, M. Stefanov, T. Mineva +5
The conformational space of the dimyristoyl phosphatidylcholine (DMPC) molecule has been studied using Density Functional Theory (DFT), augmented with a damped empirical dispersion…
cond-mat.mtrl-sci1998
The Effects of Finite Length on the Electronic Structure of Carbon Nanotubes
Alain Rochefort, Dennis R. Salahub, Phaedon Avouris
The electronic structure of finite-length armchair carbon nanotubes has been studied using several ab-initio and semi-empirical quantum computational techniques. The additional con…