Yongqiang (Alex) Xue

• Theoretical and Computational Nanoscience
• Science, Technology and Society

Prof. Y. Alex Xue is a theorist who conducts research across the boundaries of traditional disciplines. His scholarly interests range from theoretical and computational studies of the electronic, atomic, and mesoscale processes in nanostructured systems to empirical and critical studies of the cultural, economic, and political processes involved in the rise of the knowledge society.

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 29(6), 1056–1080 (2022). https://doi.org/10.1177/1350508420973335.

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, 2017.

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). https://doi.org/10.1016/j.compfluid.2016.03.003.

A. Hmiel and Y. Xue, "Quantum confinement and surface relaxation effects in rutile TiO2 nanowires", Phys. Rev. B 85, 235461 (2012).

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

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

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.

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).  

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) (2009).

Y. Xue and W. Kennerly, "Quantum trajectory analysis of single-photon control from a single-molecule source", J. Chem. Phys. 128, 54104 (2008).

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 (2007).

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).

Y. Xue and M. Chen, "Dynamics of molecules translocating through carbon nanotubes as nanofluidic channels", Nanotechnology 17, 5216 (Nov. 2006).

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 (2006).

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 (2006).

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 (2006).

Y. Xue and M.A. Ratner, Molecular Electronics: From Physics to Computing, (Invited) in Nanotechnology: Science and Computation, edited by J. Chen, N. Jonoska, and G. Rozenberg (Springer, Berlin, 2006).

Y. Xue, Microscopic near-field optics of nanostructured systems, Proc. SPIE 5971, 597111 (2005).

Y. Xue and M.A. Ratner, Theoretical principles of single-molecule electronics: A chemical and mesoscopic view, Invited paper, Inter. J. of Quantum Chem. 102, 911 (2005).

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

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 (2004).

Y. Xue and M.A. Ratner, Nanomechanical modulation of single-electron tunneling through molecular-assembled metallic nanoparticles, Phys. Rev. B 70, 155408 (2004).

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 (2004).

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 (2004).

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 (2004).

Y. Xue and M.A. Ratner, Scaling analysis of Schottky barrier at metal-embedded semiconducting carbon nanotube interfaces, Phys. Rev. B 69, 161402(R) (2004).

Y. Xue and M.A. Ratner, End group effect on electrical transport through individual molecules: A microscopic study, Phys. Rev. B 69, 85403 (2004).

Y. Xue and M.A. Ratner, Microscopic theory of single-electron tunneling through molecular-assembled metallic nanoparticles, Phys. Rev. B 68, 235410 (2003).

Y. Xue and M.A. Ratner, Schottky barrier at metal-finite semiconducting carbon nanotube interfaces, Appl. Phys. Lett. 83, 2429 (2003).

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 (2003).

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 (2003).

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).

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).

M.P. Anantram, S. Datta and Y. Xue, Coupling of nanotubes with metallic contacts, Phys. Rev. B 61, 14219 (2000).

Y. Xue and S. Datta, Fermi-level alignment at metal-carbon nanotube interfaces: Application to scanning tunneling spectroscopy, Phys. Rev. Lett. 83, 4844 (1999).

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).