TGQR 2010Q4 Report.pdf - Teragridforum.org

Chemistry
CHE060025
193. S. R. Stoyanov, A. V. Titov and P. Kr´al, Transition metal and nitrogen doped carbon
nanostructures, Coord. Chem. Rev., 253, 2852 (2009).
194. L. Vukovi´c and P. Kr´al, Coulombically driven rolling of nanorods on water, Phys. Rev. Lett. 103,
246103 (2009).
195. Titov B. Wang, K. Sint and P. Kr´al, Controllable synthetic molecular channels: Biomimetic
ammonia switch, J. Phys. Chem. B 114, 1174 (2010).
CHE080076
196. Azaria S. Eisenberg , Vasiliy Zenamenskiy , Iya Likhtina, and Ronald L. Birke, “Electronic
Spectroscopy and Computational Studies of Glutathionylco(III)balamin ” in preparation. (2010)
197. R. L. Birke, V. Znamenskiy, and J. R. Lombardi, “ A charge-transfer surface enhanced Raman
scatter model from time-dependent density functional theory calculations on a Ag 10-pyridine complex,” J.
Chem. Phys. 132, 214707(1-15) ( 2010).
198. J. R. Lombardi and R. L. Birke , “ A Unified View of Surface-Enhanced Raman Spectroscopy” ,
Acct. Chem. Res., 42, 734-742 (2109)
CHE080083
199. E. Chagarov, A.C. Kummel, “Density Functional Theory Simulations of High-k Oxides on III-V
Semiconductors”, Book Chapter in the book “Fundamentals of III-V Semiconductor MOSFET’s”, editors S.
Oktyabrsky, P. Ye, by Springer Science+Business Media LLC (2010).
200. M. Houssa, E. Chagarov, A. Kummel, “Surface Defects and Passivation of Ge and III-V Interfaces”,
MRS Bulletin 34, 504 (2009). (Research results of Dr. Chagarov and Prof. Kummel were presented on
the journal cover page).
201. E.A. Chagarov, A.C. Kummel,” Molecular dynamics simulation comparison of atomic scale
intermixing at the amorphous Al2O3/semiconductor interface for a-Al2O3/Ge, a-Al2O3/InGaAs, and a-
Al2O3/InAlAs/InGaAs”, Surface Science 603, 3191 (2009).
202. E.J. Kim, E. Chagarov, J. Cagnon, Y. Yuan, A. C. Kummel, P. M. Asbeck, S. Stemmer, K. C.
Saraswat, and P. C. McIntyre, “Atomically abrupt and unpinned Al2O3 / In0.53Ga0.47As interfaces:
Experiment and simulation”, Journal of Applied Physics 106 (12), 124508 (2009).
203. E.A. Chagarov, A.C. Kummel, “Ab initio molecular dynamics simulations of properties of a-
Al2O3/vacuum and a-ZrO2/vacuum vs. a-Al2O3/Ge(100)(2x1) and a-ZrO2/Ge(100)(2x1) interfaces”, Journal
of Chemical Physics 130, 124717 (2009).
204. M. Rodwell, W. Frensley, S. Steiger, E. Chagarov, S. Lee, H. Ryu, Y. Tan. G. Hegde, L. Wang, J.
Law, T. Boykin, G. Klimek, P. Asbeck, A. Kummel “III-V FET Channel Designs for High Current Densities
and Thin Inversion Layers” IEEE Proceedings of the Device Research Conference 2010
205. Jian Shen, Jonathon B. Clemens, Darby L. Feldwinn, Wilhelm Melitz, Tao Song, Evgueni A.
Chagarov, Ravi Droopad and Andrew C. Kummel, “Structural and Electronic Properties of Group III Rich
In0.53Ga0.47As(001)”, Surface Science, (In press) (2010)
206. E. Chagarov, A. Kummel, “Density Functional Theory Simulations of Amorphous High-k Oxides on
A Compound Semiconductor Alloy: a-Al2O3/InGaAs(4x2)(100), a-HfO2/InGaAs(4x2)(100), a-
HfO2/OH/InGaAs(4x2)(100) and a-ZrO2/InGaAs(4x2)(100).” (in preparation).
207. E.A. Chagarov, A.C. Kummel, “Density-Functional Theory Molecular Dynamics Simulations of
Oxide, Nitride, and OxyNitride High-k/Ge(100)(2x1) interface passivation”, (research paper) (in preparation).