George Mason University

  Computational Materials Science Center
 
Home
People
Research Interests
Seminars and Colloquia
Publications
Student Projects
PhD Requirements
Graduate Courses
Nanotech Initiative

Publications

In Year 2005:

1.      Dong, X., S.M. Gatica, and E. Blaisten-Barojas. "Tight-binding Calcium Clusters from Adaptive Tempering Monte Carlo Simulation." Computing Letters 1 (2005): 152-57

2.      Dong, X., S.M. Gatica, and E. Blaisten-Barojas. "Tight-binding Adaptive Tempering Monte Carlo." In Lecture Series on Computer and Computational Science Vol. 5, edited by G. Maroulis, Brill Academic Pub. The Netherlands, 2005.

3.      Dong, X.,, and E. Blaisten-Barojas, “Adaptive Monte Carlo Method” (Abstract), Proceedings of the 2005 March Meeting American Physical Society, Los Angeles, CA, Bulletin of the American Physical Soc. Vol 50, p. 1010 (2005).

4.      Lyver, J.,  and E. Blaisten-Barojas. “Thermal Conductivity Studies of Binary Lennard Jones Systems” (Abstract), Proceedings of the 2005 March Meeting American Physical Society, Los Angeles, CA, Bulletin of the American Physical Soc. Vol 50, p. 1010 (2005).

5.      Dong, X., and E. Blaisten-Barojas, “Adaptive Monte Carlo Method for Calcium Clusters” (Abstract), Proceedings of the 230th National Meeting of the American Chemical Society, Washington D.C., August 28 2005, #PHYS 334.

6.      Patrick, A., E. Blaisten-Barojas, P. Williams and A. Skene, “Energetics in Small Metallized Carbon Clusters” (Abstract), Proceedings of the 230th National Meeting of the American  Chemical Society, Washington D.C., August 28 2005. #PHYS 337.

7.      Dai, Y., E. Blaisten-Barojas, and E. Smela, "Study the charge distribution in oxidized pyrrole oligomers" (Abstract), Proceedings of the 230th National Meeting of the American Chemical Society, Washington D.C., August 28 2005. #PHYS 336.

8.      Lyver, J. and E. Blaisten-Barojas, “Computational Study of Heat Transport in Binary Solids” (Abstract), Proceedings of the 230th National Meeting of the American Chemical Society, Washington D.C., August 28 2005, #PHYS 335

9.      Blaisten-Barojas, E., "Electronic structure and dynamics of calcium: From bulk to nano and sub-nano clusters" (Abstract), Proceedings of the 230th National Meeting of the American Chemical Society, Washington D.C., August 28 2005, #PHYS 58

10.  Buot, F.A., "Foundation of Computational Nanoelectronics", in Handbook of Theoretical and Computational Nanotechnology,  Eds. Michael Rieth and Wolfram Schommers, Vol. 1, pp. 1-90 (American Scientific Publishers, NY 2005).

11.  Carr, D.B.,  "Some Recent Graphics Templates and Software for Showing Statistical Summaries." In Handbook of Statistics, edited by C.R. Rao, E. Wegman and J. Solka, 415-36 North Holland, New York: Data Mining and Visualization, 2005.

12.  Carr, D.B., D. White, and A.M. MacEachren. "Conditioned Choropleth Maps and Hypothesis Generation." Annals of the Association of American Geographers 95, no. 1 (2005)：32-53

13.  Gatica S.M., M. J. Bojan M. W. Cole, M. M. Calbi and J. K. Johnson ."Adsorbed gases in bundles of carbon nanotubes: theory and simulation." In Adsorption in Carbons, edited by J.M. D. Tascon, Elsevier Science Publishing, 2005 to be published.

14.  Gatica, S.M., and M. W. Cole."Capillary Condensation in Cylindrical Nanopores."Phys. Rev. E 72 (2005): 041602

15.  Urban,N.M., S. M. Gatica, M. W. Cole and J. L. Riccardo ."Thermodynamic properties and correlation functions of Ar films on the surface of a bundle of nanotubes."Phys. Rev. E 71 (2005): 245410

16.  Gatica, S.M., M. W. Cole and D. Velegol."Designing van der Waals Forces Between Nanocolloids."Phys. Rev. E 72 (2005): 041602

17.  Taniguchi, J., A.Yamaguchi, H. Ishimoto, H. Ikegami, T. Matsushita, N. Wada,S. M. Gatica, M. W. Cole, F. Ancilotto, S. Inagaki and Y. Fukushima."Possible One-Dimensional 3He Quantum Fluid Formed in Nanopores."Phys. Rev. Lett. 94 (2005): 065301

18.  Guharay,S.K., J.Orloff,and M. Wada. "Ion Beams and Their Applications in High-Resolution Probe Formation." IEEE Transactions in Plasma Science 33, No. 6 (2005): 1911-1930

19.  Cheung, M.S., D. Klimov, and D. Thirumalai. "Molecular crowding enhances native state stability and refolding rates of globular proteins." Proc Natl Acad Sci U S A 102, no. 13 (2005): 4753-8

20.  Dunlavy, D.M., P. O'Leary D, D. Klimov, and D. Thirumalai. "HOPE: A Homotopy Optimization Method for Protein Structure Prediction." J Comput Biol 12, no. 10 (2005): 1275-88

21.  Klimov, D.K., and D. Thirumalai. "Symmetric connectivity of secondary structure elements enhances the diversity of folding pathways." J Mol Biol 353, no. 5 (2005): 1171-86

22.  Li, M.S., D.K. Klimov, and D. Thirumalai. "Finite size effects on calorimetric cooperativity of two-state proteins." Physica A: Statistical and Theoretical Physics 350 (2005): 38-44

23.  Brown, J. A., Y. Mishin, “Segregation and structural transformation at Σ=3 grain boundaries in NiAl: A monte-Carlo study”, Acta materialia 53 (2005): 2149 – 2156

24.  Mishin, Y., M. J. Mehl and D. A. Papaconstantopoulos, “Phase stability in the Fe-Ni system: Investigation by first-principles calculations and atomistic simulations”, Acta Mater. , 2005, 53, 4029-4041.

25.  Hartley, C. S. and Y. Mishin, Characterization and vizualization of the lattice misfit associated with dislocation cores , Acta Mater. , 2005, 53, 1313-1321.

26.  Bacalis, N.C., A.Metropoulos, and D.A. Papaconstantopoulos. "Description of the lowest-energy surface of the CH+O system:Interpolationof ab-initio configuration-interaction total energies by a tight-binding Hamiltonian." Phys. Rev. A 71 (2005): 022707

27.  Bernstein, N., H.J. Gotsis, D.A. Papaconstantopoulos, and M.J. Mehl. "Tight-binding Calculations of the Band Structure and Total Energies of the Various Polytypes of Silicon Carbide." Phys.Rev. B 71 (2005): 075203

28.  Mehl, M. J., and D.A. Papaconstantopoulos. "Tight-Binding Total Energy Methods for Magnetic Materials and Multi-element Systems." In Handbook of Materials Modeling, Volume I: Methods and Models edited by S. Yip, 2005.

29.  Ioannou, DE. “Scaling limits and reliability of SOI CMOS technology”, Journal of Physics: Conference Series, vol.10, no.1, 2005, pp. 1-6.

30.  Papaconstantopoulos, D.A., and M.J. Mehl. "Tight-Binding Method in Electronic Structure. " In Encyclopedia of Condensed Matter Physics, Elsevier, 2005.

31.  Sauer, T., "Computer arithmetic and sensitivity of natural measure." Journal of Difference Equations and Applications 11 (2005): 669-76

32.  Sauer, T., "Affine diameters of convex bodies--a survey." Expositiones Math. 23 (2005): 47-63

33.  Jerger, K., S. Weinstein, T. Sauer, and S. Schiff. "Multivariate linear discrimination of seizures." Clinical Neurophysiology 116 (2005): 545-51

34.  Tsiper, E.V.,  “Polarization forces in water deduced from single molecule data”, Phys. Rev. Lett. 94, 013204 (2005)

35.  Abakumov, A.M., M.G. Rozova, E.V. Antipov, J. Hadermann, G. Van Tendeloo, M.V. Lobanov, M. Greenblatt, M. Croft, E.V. Tsiper, A. Llobet, K.A. Lokshin and Y. Zhao, ”Synthesis, cation ordering and magnetic properties of the (Sb1-xPbx)2(Mn1-ySby)O4 solid solutions with the Sb2MnO4-type structure”, Chem. Mater. 17, 1123 (2005)

36.  Barenboim, M., D.C. Jamison, and I.I. Vaisman. "Statistical geometry approach to the study of functional effects of human nonsynonymous SNPs." Hum Mutat 26, no. 5 (2005): 471-6

37.  Pushkarsky, T., V. Yurchenko, C. Vanpouille, B. Brichacek, I.I. Vaisman, S. Hatakeyama, K.I. Nakayama, B. Sherry, and M.I. Bukrinsky. "Cell surface expression of CD147/EMMPRIN is regulated by cyclophilin 60." J Biol Chem 280, no. 30 (2005): 27866-71

38.  Taylor, T., M. Rivera, G. Wilson, and I.I. Vaisman. "New method for protein secondary structure assignment based on a simple topological descriptor." Proteins 60, no. 3 (2005): 513-24

39.   Park, Y., B. Veytsman, B. Coleman, M. Painter, ”The Miscibility Of Hydrogen-Bonded Polymer Blends: Two Self-Associating Polymers.” Macromolecules, 38, no. 9( 2005): 3703—3707

 

Last update: April 28, 2006