Areas of Interest
With my group, we are exploring properties of nanoscale materials and biomolecules. Most recent interests have focused on (i) methodological developments for multiscale, biomolecular simulations; (ii) quantum transport through nanoscale devices; (iii) action and function of select biomolecules; and (iv) physics of carbon nanotube and related systems. To explore the interesting physics of these systems, we use a range of computational methods such as quantum chemistry, density functional theory, classical molecular dynamics, phase field models, and kinetic Monte Carlo simulations, all coupled with the principles of statistical mechanics.
Recent Publications
"First principles investigation of vancomycin and teicoplanin binding to bacterial cell wall termini,"
J. Am. Chem. Soc. (Comm.).
126.
J.-G. Lee, C. Sagui, and C. Roland.
(2004). p. 8384.
"Ab initio calculation of electrostatic multipole moments with Wannier functions for large-scale biomolecular simulations,"
J. Chem. Phys. .
120.
C. Sagui, P. Pomorski, T. Darden, and C. Roland.
(2004). p. 4530.
"Capacitance, induced charges, and bound states of biased carbon nanotube systems,"
Phys. Rev. B.
69.
P. Pomorski, L. Pastewka, C. Roland, H. Guo, and J. Wang.
(2004). p. 115418.
"First principles investigation of carbon nanotube capactance,"
Phys. Rev. B (Rapid Communication).
67.
P. Pomorski, C. Roland, H. Guo, and J. Wang.
(2003). p. 161404.
"Charge transport through small silicon clusters,"
Phys. Rev. B.
66.
C. Roland, V. Meunier, B. Larade, and H. Guo.
(2002). p. 035332.
"Ab initio investigations of lithium diffusion in carbon nanotube systems,"
Phys. Rev. Lett. .
88.
V. Meunier, J. Kephart, C. Roland and J. Bernholc.
(2002). p. 075506.
"Resonant Andreev reflections in superconducting carbon nanotube devices,"
Phys. Rev. B.
63.
Y. Wei, J. Wang, H. Guo, H. Mehrez, and C. Roland.
(2001). p. 195412.
"Carbon nanotube based magnetic tunnel junctions,"
Phys. Rev. Lett. .
84.
H. Mehrez, J. Taylor, H. Guo, J. Wang and C. Roland.
(2000). p. 2682.
"Theoretical STM signatures and transport properties of native defects in carbon nanotubes,"
Phys. Rev. B.
61.
D. Orlikowski, M. Buongiorno-Nardelli, J. Bernholc and C. Roland.
(2000). p. 14194.
"Two- and three-dimensional simulations of the phase transition of elastically coherent binary alloys subject to external stresses,"
Phys. Rev. B.
62.
D. Orlikowski, C. Sagui, A.M. Somoza, and C. Roland.
(2000). p. 3160.
|
