index

Theoretical and Computational Nanoscience

In science one tries to tell people, in such a way as to be understood by everyone, something that no one ever knew before. But in poetry, it's the exact opposite. P.A.M. Dirac

List of Publications
*Total number of citations: 1000+.
*All papers published in PRB/JCP/APL after 2000 were featured in the Virtual Journal of Nanoscale Science & Technology.

2009

(42) Y. Xue, "Stochastic models of single-molecule spectroscopy", to be submitted.
(41) A. Hmiel and Y. Xue, "Shape-tunable electronic properties of monohydride and trihydride [112] Si nanowires", submiited.
(40) J.H. Lee, B. Altemus, Y. Xue, J. Castracane, and A. Gadre, “Fabrication and Characterization of Aligned Continuous Polymeric
Electrospun Nanofibers”, Micro and Nanosystems 1, 116-122 (July, 2009).
2008

(39) Y. Xue, A. Hmiel, and C. Stiles, "Atomic, electronic and transport properties of quasi-one-diemnsional nanostructures", Proc. SPIE 7037,
70370X (Aug., 2008).
(38) J.H. Lee, P.H. Rogers, M.A. Carpenter, E.T. Eisenbraum, Y. Xue, and R. Geer, "Synthesis and properties of templated Si-based nanowires
for electrical transport", Proc. 8th IEEE Conference on Nanotechnology (IEEE NANO'08) (Aug., 2008).

(37) J.H. Lee, M.A. Carpenter, E.T. Eisenbraum, Y. Xue, and R. Geer, "Synthesis and characterization of Ni/Si nanowires for electrical transport",
         in Nanotechnology 2008: Microsystems, Photonics, Sensors, Fluidics, Modeling and Simulation (CRC Press, 2008).
(36) Y. Xue and W. Kennerly, "Quantum trajectory analysis of single-photon control from a single-molecule source",
         J. Chem. Phys. 128, 54104 (Feb., 2008). Selected by Virtual Journal of Ultrafast Science.
2007
(35) A.K. Kaleyeros, M.R. Stan, B. Arkles, R. Geer, E. T. Eisenbraun, J. Raynolds, Y. Xue, A. Gadre, and J. Ryan, “Conformational
         molecular switches for post-CMOS nanoelectronics", IEEE Trans. Circuits Syst. 54, 2345 (Nov., 2007).
(34) Y. Xue and W. Kennerly, "Control of single-photon emission from a two-level single-molecule source: A quantum trajectory analysis",
         in Coherence and Quantum Optics IX , edited by N.P. Bigelow, J.H. Eberly, and C.R. Stround (Optical Society of America, 2007).
2006
(33) Y. Xue and M. Chen, "Dynamics of molecules translocating through carbon nanotubes as nanofluidic channels",
        Nanotechnology 17, 5216 (Nov. 2006).

(32) Y. Xue, "Atomi-scale theory and simulation of electronic and fluidic transport in carbon nanotubes",
       Proc. SPIE 6328, 632810 (Aug., 2006).
(31) C. Zhang, L.-L. Wang, H.-P. Cheng, X.-G. Zhang, and Y. Xue, “Spin-dependent transport through a magnetic carbon
        nanotube-molecule junction”, J. Chem. Phys. 124, 201107 (May, 2006).
(30) C. Zhang, Y. He, H.-P. Cheng, Y. Xue, M.A. Ratner, X.-G. Zhang, and P. Kristic, “Current-voltage characteristics through
        a single light-sensitive molecule”, Phys. Rev. B 73, 125445 (Mar., 2006).

(29) T. Shimazaki, Y. Xue, M.A. Ratner, and K. Yamashita, “A Theoretical study of molecular conduction: III. A Nonequilibrium
Green's Function-based Hartree-Fock approach”, J. Chem. Phys. 124, 114708 (Mar., 2006).

(28) Y. Xue and M.A. Ratner, “Molecular Electronics: From Physics to Computing”, in Nanotechnology: Science and
Computation, edited by J. Chen, N. Jonoska, and G. Rozenberg (Springer-Verlag, Berlin, 2006).
Available at: cond-mat/0508477.

2005
(27) Y. Xue and M. Chen, “Transport of molecules through carbon nanotube channels in aqueous environment: A molecular dynamics study”,
in Dynamics in Small Confining Systems VIII, edited by J.T. Fourkas, P. Levitz, R. Overney, M. Urbakh
(Mat. Res. Soc. Symp. Proc. 899E, Warrendale, PA, 2005), N03-08.
(26) Y. Xue, “Microscopic near-field optics of nanostructured systems”, Proc. SPIE 5971, 597111 (Sept., 2005).
(25) C.W. Bauschlicher and Y. Xue, “Current-voltage curves for molecular junctions: Metal basis set vs cluster size”,bbbbbbbbbbb

       Chem. Phys. 315, 293 (Aug., 2005).
(24) Y. Xue, “Atomic-scale physics and modeling of Schottky barrier effect in carbon nanotube nanoelectronics”, in Functional Carbon
       Nanotubes, edited by D.L. Carroll, B. Weisman, S. Roth, and A. Rubio (Mater. Res. Soc. Symp. Proc. 858E, Warrendale, PA, 2005).
(23) Y. Xue and M.A. Ratner, “Theoretical principles of single-molecule electronics: A chemical and mesoscopic view”,
        Inter. J. of Quantum Chem. 102, 911-924 (Mar., 2005) (Available at: cond-mat/0410539).

(22) Y. Xue and M.A. Ratner, “Electron transport through semiconducting carbon nanotubes with heterometallic contacts”,
Nanotechnology 16, 5 (Jan., 2005).

2001-2004
(21) Y. Xue and M.A. Ratner, “Scaling analysis of electrical transport through metal-semiconducting carbon nanotube
        interfaces: Evolution from the molecular limit to the bulk limit”, Phys. Rev. B 70, 205416 (Nov., 2004).
(20) Y. Xue and M.A. Ratner, “Nanomechanical modulation of single-electron tunneling through molecular-assembled
        metallic nanoparticles”, Phys. Rev. B 70, 155408 (Oct., 2004).
(19) Y. Xue and M.A. Ratner, “Local field effect in current transport through molecular electronic devices: Current density
        profiles and local nonequilibrium electron distributions”, Phys. Rev. B 70, 81404 (Aug., 2004).
(18) C.W. Bauschlicher, A. Ricca, Y. Xue and M.A. Ratner, “Current-voltage curves for molecular junctions: Pyrene
        versus diphenylacetylene”, Chem. Phys. Lett. 390, 246 (May, 2004).
(17) C.W. Bauschlicher, J.W. Lawson, A. Ricca, Y. Xue and M.A. Ratner, “Current-voltage curves for molecular junctions:
        The effect of CI substituents and basis set composition”, Chem. Phys. Lett. 388, 427 (April, 2004).
(16) Y. Xue and M.A. Ratner, “Scaling analysis of Schottky barrier at metal-embedded semiconducting carbon nanotube
        interfaces”, Phys. Rev. B 69, 161402(R) (April, 2004).
(15) Y. Xue and M.A. Ratner, “End group effect on electrical transport through individual molecules: A microscopic study”,
        Phys. Rev. B 69, 85403 (Feb., 2004).
(14) Y. Xue and M.A. Ratner, “Microscopic theory of electromagnetic energy transport in nanostructured media”, in Engineered
       Porosity for Microphotonics and Plasmonics, edited by R. Wehrspohn, F. Garcial-Vidal, M. Notomi, and Axel Scherer
       (Mat. Res. Soc. Symp. Proc. 797, Warrendale, PA, 2004), W5.16.
(13) Y. Xue and M.A. Ratner, “Microscopic theory of single-electron tunneling through molecular-assembled metallic
        nanoparticles”, Phys. Rev. B 68, 235410 (Dec., 2003).
(12) Y. Xue and M.A. Ratner, “Schottky barrier at metal-finite semiconducting carbon nanotube interfaces”,
        Appl. Phys. Lett. 83, 2429 (Sept., 2003).
(11) Y. Xue and M.A. Ratner, “Microscopic study of electrical transport through individual molecules with metallic contacts:
        II. Effect of the interface structure”, Phys. Rev. B 68, 115407 (Sept., 2003).
(10) Y. Xue and M.A. Ratner, “Microscopic study of electrical transport through individual molecules with metallic contacts:
        I. Band lineup, voltage drop and high-field transport”, Phys. Rev. B 68, 115406 (Sept., 2003). Number Cited: 120+
(9) Y. Xue and M.A. Ratner, “Application of a Non-equilibrium Green’s function method to electrical transport through single
       molecular-assembled metallic nanoparticles”, in Bioinspired Nanoscale Hybrid Systems, edited by U. Simon, G. Schmid,
       S. Hong, S.J. Stranick, and S.M. Arrivo (Mat. Res. Soc. Symp. Proc. 735, Warrendale, PA, 2003).
(8) Y. Xue and M.A. Ratner, “Microscopic study of electrical transport through single molecules with metallic contacts:
       Organic molecules and finite carbon nanotube”, in Polymer/Metal Interfaces and Defect Mediated Phenomena in
       Ordered Polymers, edited by E. Manias and G.G. Malliaras (Mat. Res. Soc. Symp. Pro. 734, Warrendale, PA, 2004).
(7) Y. Xue, S. Datta and M.A. Ratner, “First-principles based Matrix Green’s function approach to molecular electronic devices:
       General formalism”, Chem. Phys. 281, 151 (2002). Number Cited: 280+
(6) Y. Xue, S. Datta and M.A. Ratner, “Charge transfer and band lineup in molecular electronic devices: A chemical and
       numerical interpretation”, J. Chem. Phys. 115, 4292 (2001). Number Cited: 220+

1999-2000

(5) Y. Xue (Ph.D. Thesis), "Molecular Electronic Devices: Electronic Structure and Transport Properties",
Purdue University, Sept. 2000. PDF version upon request at: yxue@uamail.albany.edu.

(4) M.P. Anantram, S. Datta and Y. Xue, “Coupling of nanotubes with metallic contacts”, Phys. Rev. B 61, 14219 (2000).
(3) Y. Xue and S. Datta, “Physics of the metal-carbon nanotube interfaces: Charge transfers, Fermi-level pinning and
       application to the scanning tunneling spectroscopy”, in Science and Application of Nanotubes,edited by David Tománek
       and Richard Enbody (Kluwer Academic Publishers, New York, 2000).
(2) Y. Xue and S. Datta, “Fermi-level alignment at metal-carbon nanotube interfaces: Application to scanning
       tunneling spectroscopy”, Phys. Rev. Lett. 83, 4844 (1999).
(1) Y. Xue, S. Datta, S. Hong, R. Reifenberger, J.I. Henderson and C.P. Kubiak, “Negative differential resistance in the scanning
       spectroscopy of organic molecules”, Phys. Rev. B 59, R7852 (1999). Number Cited: 100+