Science, Technology and Society





Prof. Xue

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
Google Scholar Citations

Publications in Human, Social, and Political Sciences (2017- )

(2) J. Mao and Y. Alex Xue, "Salvaging adulthood at youth work: Dignity, social disrespect, and the micro-politics of recognition in a polarized world", Organization (Nov., 2020). Online at   

(1) J. Mao and Y. Xue, "Career contingencies and perspectives of work in McJobs: A case study of fast food work", paper presented at the 2017 American Sociological Association Annual Meeting, Montreal, 2017

Publications in Theoretical and Computational Nanoscience (1999-2016)


(47) C. Stiles and Y. Xue, "High density ratio Lattice Boltzmann method simulations of multicomponent multiphase transport of H2o in air", Computers & Fluids 131, 81-90 (2016).
(46) A. Hmiel and Y. Xue, "Quantum confinement and surface relaxation effects in rutile TiO2 nanowires", Phys. Rev. B 85, 235461 (June, 2012).

(45) Y. Xue, "Dissociation of water on Ti-decorated fullerene clusters", AIP Advances 2, 012163 (Mar., 2012).

(44) Y. Xue, "Water monomer interaction with gold nanoclusters from van der Waals density functional theory",  J. Chem. Phys. 136, 024702 (Jan., 2012).

(43)  C. Stiles and Y. Xue, "Lattice Boltzmann simulation of transport phenomena in nanostructured cathode catalyst layer for proton exchange membrane fuel cells", in Advanced Materials for Fuel Cells, edited by J. Hertz (Mat. Res. Soc. Symp. Proc. 1834, Warrendale, PA, 2011), B06-02.

(42) A. Hmiel and Y. Xue, "Water interaction with H-passivated Si nanowires from density functional theory with dispersion correction", Phys. Rev. B 83, 033304 (2011).

(41) J.H. Lee, I.N. Lund, E.T. Eisenbraun, Y. Xue, and R.E. Geer, "Synthesis and characterization of templated Si-based nanowires via vapor-liquid-solid (VLS) growth for electrical transport", Proc. 3rd International Nanoelectronics Conference (INEC) (Mar., 2010)

(40) A. Hmiel and Y. Xue, "Shape-tunable electronic properties of monohydride and trihydride [112]-oriented Si nanowires", Phys. Rev. B Rapid Communication 80, 241410(R) (Dec., 2009).

(39) 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).

(38) Y. Xue, A. Hmiel, and C. Stiles, "Atomic, electronic and transport properties of quasi-one-diemnsional nanostructures", Proc. SPIE 7037,70370X (Aug., 2008).

(37) J.H. Lee, P.H. Rogers, M.A. Carpenter, E.T. Eisenbraum, Y. Xue, and R.E. Geer, "Synthesis and properties of templated Si-based nanowiresfor electrical transport", Proc. 8th IEEE Conference on Nanotechnology (IEEE NANO'08) (Aug., 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).

(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). 

(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, Berlin, 2006).

(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", 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).


(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 Rapid Communication 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 nanotubeinterfaces", Phys. Rev. B Rapid Communication 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 metallicnanoparticles", 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). 

(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. Proc. 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). 

(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). 


(5)  Y. Xue (Ph.D. Dissertation),  "Molecular Electronic Devices: Electronic Structure and Transport Properties", Purdue University, Sept. 2000. 

(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 Tomanek 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 Rapid Comunication 59, R7852 (1999).