Department Publications

2010

23. AtomSim: web-deployed atomistic dynamics simulator

    J. Brandon Keith^‡, Jacob R. Fennick, Daniel R. Nelson^‡, Chad E. Junkermeier^†, Jiao Y. Y. Lin, Chen W. Li, … James P. Lewis, … (2 other authors)

    J. Appl. Crystallogr. 43, 1553-1559 (2010).
    

2009

22. A web-deployed interface for performing ab initio molecular dynamics, optimization, and electronic structure in FIREBALL

    J. Brandon Keith^‡, Jacob R. Fennick, Chad E. Junkermeier^†, Daniel R. Nelson, and James P. Lewis

    Comput. Phys. Commun. 180 (3), 418-426 (2009).
    
23. Amorphous nature of small CdS nanoparticles: Molecular dynamics simulations

    Chad E. Junkermeier^†, James P. Lewis, and Garnett W. Bryant

    Phys. Rev. B 79 (12), 125323 (2009).
    

2008

20. Ab initio tight-binding analysis of CdS nanocrystals

    Chad E. Junkermeier^†, James P. Lewis, and Garnett W. Bryant

    Phys. Rev. B 77 (20), 205125 (2008).
    

2007

19. Electronic structures and conductivity in peptide nanotubes

    R. Takahashi^†, H. Wang, and J. P. Lewis

    J. Phys. Chem. B 111 (30), 9093-9098 (2007).
    
20. Bilayer sliding mechanism for the wurtzite-to-rocksalt transition

    Harold T. Stokes, Jesse Gunter^†, Dorian M. Hatch, Jianjun Dong, Hao Wang^†, and James P. Lewis

    Phys. Rev. B 76 (1), 012102 (2007).
    
21. Theoretical study of water decomposition on TiO2 surface

    Wei Zhi-Gang, Li Qian-Shu, Zhang Hong-Xing, and James P. Lewis

    Chem. Res. Chin. Univ. 28 (2), 350-351 (2007).
    

2006

16. Self-assembled carbon nanotubes for electronic circuit and device applications

    Nicolas A. Bruque, Khairul Alam, Rajeev R. Pandey, Roger K. Lake, James P. Lewis, X. U. Wang, … (4 other authors)

    J. Nanoelectron. Optoelectron. 1 (1), 74-81 (2006).
    
17. Second-generation photocatalytic materials: anion-doped TiO2

    H. Wang^† and J. P. Lewis

    J. Phys.: Condens. Matter 18 (2), 421-434 (2006).
    

2005

14. Base sequence effects on charge carrier generation in DNA: A theoretical study

    E. B. Starikov, J. P. Lewis, and O. F. Sankey

    Int. J. Mod. Phys. B 19 (29), 4331-4357 (2005).
    
15. Electronic transport through a CNT-Pseudopeptide-CNT hybrid material

    N. Bruque, R. R. Pandey, R. K. Lake, H. Wang^†, and J. P. Lewis

    Mol. Simul. 31 (12), 859-864 (2005).
    
16. Effects of dopant states on photoactivity in carbon-doped TiO2

    Hao Wang^† and James P Lewis

    J. Phys.: Condens. Matter 17 (21), L209-L213 (2005).
    
17. Multicenter approach to the exchange-correlation interactions in ab initio tight-binding methods

    P. Jelinek, H. Wang^†, J. P. Lewis, O. F. Sankey, and J. Ortega

    Phys. Rev. B 71 (23), 235101 (2005).
    
18. Bilayer sliding mechanism for the zinc-blende rocksalt transition in SiC

    Dorian M. Hatch, Harold T. Stokes, Jianjun Dong, Jesse Gunter^†, Hao Wang^†, and James P. Lewis

    Phys. Rev. B 71 (18), 184109 (2005).
    
19. Photoemission study of poly(dA)-poly(dT) DNA: Experimental and theoretical approach to the electronic density of states

    Hiroki Wadati, Kozo Okazaki, Yasuhiro Niimi, Atsushi Fujimori, Hitoshi Tabata, Jared Pikus^‡, and James P. Lewis

    Appl. Phys. Lett. 86 (2), 023901 (2005).
    

2004

8. Chemical reactivity of single-walled carbon nanotubes to amidogen from density functional calculations

   Mingwen Zhao, Yueyuan Xia, James P. Lewis, and Liangmo Mei

   J. Phys. Chem. B 108 (28), 9599-9603 (2004).
   
9. Band-gap tunneling states in DNA

   Hao Wang^†, James P. Lewis, and Otto F. Sankey

   Phys. Rev. Lett. 93 (1), 016401 (2004).
   
10. Mechanisms for the reconstructive phase transition between the B1 and B2 structure types in NaCl and PbS

    Harold T. Stokes, Dorian M. Hatch, Jianjun Dong, and James P. Lewis

    Phys. Rev. B 69 (17), 174111 (2004).
    

2003

5. First-principles calculations for nitrogen-containing single-walled carbon nanotubes

   M. W. Zhao, Y. Y. Xia, J. P. Lewis, and R. Q. Zhang

   J. Appl. Phys. 94 (4), 2398-2402 (2003).
   
6. Massively parallel linear-scaling algorithm in an ab initio local-orbital total-energy method

   Spencer D. Shellman, James P. Lewis, Kurt R. Glaesemann, Krzysztof Sikorski, and Gregory A. Voth

   J. Comput. Phys. 188 (1), 1-15 (2003).
   
7. Energetics of intermolecular HONO formation in condensed-phase octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX)

   J. P. Lewis

   Chem. Phys. Lett. 371 (5-6), 588-593 (2003).
   
8. Dynamically amorphous character of electronic states in poly(dA)-poly(dT) DNA

   J. P. Lewis, T. E. Cheatham, E. B. Starikov, H. Wang, and O. F. Sankey

   J. Phys. Chem. B 107 (11), 2581-2587 (2003).
   

2002

1. A comparison of electronic states in periodic and aperiodic poly(dA)-poly(dT) DNA

   J. P. Lewis, J. Pikus^†, T. E. Cheatham, E. B. Starikov, H. Wang, J. Tomfohr, and O. F. Sankey

   Phys. Status Solidi B 233 (1), 90-100 (2002).
   

^‡Undergraduate Student Author

^†Graduate Student Author