Publications

  1. Importance of High Angular-Momentum Channels in Pseudopotentials for Quantum Monte Carlo.
    W. W. Tipton, N. D. Drummond, and R. G. Hennig.
    arXiv:1203.5458 (2012). [web]
  2. Predicting Nanocrystal Shape Through Consideration of Surface-Ligand Interactions.
    C. R. Bealing, W. J. Baumgardner, J. J. Choi, T. Hanrath, and R. G Hennig.
    ACS Nano, in print (2012). [web]
  3. Tailored Redox Functionality of Small Molecules for Pseudocapacitive Electrodes.
    S. E. Burkhardt, M. A. Lowe, S. Conte, W. Zhou, H. Qian, G. G. Rodriguez-Calero, J. Gao, R. G. Hennig, H. D. Abruña.
    Energy and Environmental Science, in print (2012).
  4. Accuracy of Quantum Monte Carlo Methods for Point Defects in Solids.
    W. D. Parker, J. W. Wilkins, and R. G. Hennig.
    In Advanced Calculations for Defects in Materials: Electronic Structure Methods (ed. A. Alkauskas, P. Deak, J. Neugebauer, A. Pasquarello and C. G. Van de Walle), Wiley-VCH, Weinheim, Germany (2011). [web]
  5. Three-Dimensionally Isotropic Negative Refractive Index Materials from Block Copolymer Self-Assembled Chiral Gyroid Networks.
    K. Hur, Y. Francescato, V. Giannini, S. A. Maier, R. G. Hennig, U. Wiesner.
    Angewandte Chemie 50, 11985 (2011). [web]
  6. Coupled Quantum-Continuum Analysis of Crack Tip Processes in Aluminum.
    A. K. Nair, D. H. Warner, and R. G. Hennig.
    J. Mech. Phys. Solids 59, 2476 (2011). [web]
  7. Energy landscape of silicon tetra-interstitials using an optimized classical potential.
    Y. A. Du, T. J. Lenosky, R. G. Hennig, S. Goedecker, and J. W. Wilkins.
    Phys. Stat. Sol. B 248, 2050 (2011). [web]
  8. Towards Organic Energy Storage: Characterization of 2,5-bis(methylthio)thieno[3,2-b]thiophene.
    S. E. Burkhardt, S. Conte, G. G. Rodriguez-Calero, M. A. Lowe, H. Qian, W. Zhou, J. Gao, R. G. Hennig, Héctor D. Abruña.
    J. Mat. Chem. 21, 9553 (2011). [web]
  9. Computationally-Driven Experimental Discovery of the CeIr4In Compound.
    D. J. Fredeman, P. H. Tobash, M. A. Torrez, J. D. Thompson, E. D. Bauer, F. Ronning, W. Tipton, S. P. Rudin, and R. G. Hennig.
    Phys. Rev. B 83, 224102 (2011). [web]
  10. Softened Elastic Response and Unzipping in Chemical Vapor Deposition Graphene Membranes.
    C. S. Ruiz-Vargas, H. L. Zhuang, P. Y. Huang, A. M. van der Zande, S. Garg, P. L. McEuen, D. A. Muller, R. G. Hennig, and J. Park.
    Nanoletters 11, 2259 (2011), [web]
  11. The structural evolution and diffusion during the chemical transformation from cobalt to cobalt phosphide nanoparticles.
    D.-H. Ha, L. M. Moreau, C. R. Bealing, H. Zhang, R. G. Hennig, and R. D. Robinson.
    J. Mater. Chem. (2011). [web]
    Highlighted as Hot Article and selected for Inside Cover.
  12. Controlling nanocrystal superlattice symmetry and shape-anisotropic interactions through variable ligand surface coverage.
    J. J. Choi, C. R. Bealing, K. Bian, K. J. Hughes, W. Zhang, D.-M. Smilgies, R. G. Hennig, James R. Engstrom, and Tobias Hanrath.
    J. Am. Chem. Soc. 133, 3131 (2011). [web]
  13. Pressure-induced structure transitions in Eu metal to 92 GPa.
    W. Bi, Y. Meng, R. S. Kumar, A. L. Cornelius, W. W. Tipton, R. G. Hennig, Y. Zhang, C. Chen, and J. S. Schilling.
    Phys. Rev. B 83, 104106 (2011). [web]
  14. Spectroscopic Characterization of Charged Defects in Polycrystalline Pentacene by Time- and Wavelength-Resolved Electric Force Microscopy.
    J. L. Luria, K. A. Schwarz, M. J. Jaquith, R. G. Hennig, and J. A. Marohn.
    Advanced Materials 23, 624 (2011). [web]
  15. Silver delafossite nitride, AgTaN2?
    A. Miuraa, M. Lowe, B. M. Leonard, C. V. Subban, Y. Masubuchi, S. Kikkawa, R. Dronskowski, R. G. Hennig, H. D. Abruna and F. J. DiSalvo.
    J. Solid State Chem. 184, 7 (2011). [web]
  16. Accuracy of quantum Monte Carlo methods for point defects in solids.
    W. D. Parker, J. W. Wilkins, and R. G. Hennig.
    Phys. Status Solidi B 248, 267 (2011). [web]
  17. Mesoscopic structure prediction of nanoparticle assembly and coassembly: Theoretical foundation.
    K. Hur, R. G. Hennig, F. A. Escobedo, and U. Wiesner.
    J. Chem. Phys. 133, 194108 (2010). [web]
  18. Random Search Methods.
    W. W. Tipton and R. G. Hennig.
    In Modern Methods of Crystal Structure Prediction (ed. A. R. Oganov), Wiley-VCH, Weinheim, Germany (2010). [web]
  19. First Blind Test of Inorganic Crystal Structure Prediction Methods.
    A. R. Oganov, J. C. Schon, M. Jansen, S. M. Woodley, W. W. Tipton, R. G. Hennig.
    In Modern Methods of Crystal Structure Prediction (ed. A. R. Oganov), Wiley-VCH, Weinheim, Germany (2010). [web]
  20. Phase Behavior of Pseudobinary Precious Metal−Carbide Systems.
    J. M. Gregoire, M. E. Tague, E. H. Smith, D. Dale, F. J. DiSalvo, H. D. Abruna, R. G. Hennig, and R. Bruce van Dover.
    J. Phys. Chem C 114, 21664 (2010). [web]
  21. Theoretical and electrochemical analysis of poly(3,4-alkylenedioxythiophenes): Electron-donating effects and onset of p-doped conductivity.
    S. E. Burkhardt, G. G. Rodriguez-Calero, M. A. Lowe, Y. Kiya, R. G. Hennig, and H. D. Abruna.
    J. Phys. Chem C 114, 16776 (2010). [web]
  22. Coupling quantum and continuum scales to predict crack tip dislocation nucleation.
    A. K. Nair, D. H. Warner, R. G. Hennig, and W. A. Curtin.
    Scripta Materialia 63, 1212 (2010). [web]
  23. Phase transformation in Si from semiconducting diamond to metallic beta-Sn phase in QMC and DFT under hydrostatic and anisotropic stress.
    R. G. Hennig, A. Wadehra, K. P. Driver, W. D. Parker, C. J. Umrigar, and J. W. Wilkins.
    Phys. Rev. B 82, 014101 (2010). [web]
  24. Energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods, and quantum Monte Carlo methods.
    S. Alireza Ghasemi, M. Amsler, R. G. Hennig, S. Roy, S. Goedecker, T. J. Lenosky, C. J. Umrigar, L. Genovese, T. Morishita, and K. Nishio.
    Phys. Rev. B 81, 214107 (2010). [web]
  25. Applying for computational time on NSF’s TeraGrid—the world’s largest cyberinfrastructure supporting open research.
    K. Thornton, D. R. Trinkle, and R. G. Hennig.
    JOM 62, 17 (2010). [web]
  26. Classical potential describes martensitic phase transformations between the alpha, beta, and omega titanium phases.
    R. G. Hennig, T. J. Lenosky, D. R. Trinkle, S. P. Rudin, and J. W. Wilkins.
    Phys. Rev. B 78, 054121 (2008). [web]
  27. Emergent reduction of electronic state dimensionality in dense ordered Li-Be alloys.
    J. Feng, R. G. Hennig, N. W. Ashcroft and Roald Hoffmann.
    Nature 451, 445 (2008). [web]
  28. Quantum Monte Carlo algorithms for electronic structure at the petascale; the endstation project.
    K. P. Esler, J. Kim, D. M. Ceperley, W. Purwanto, E. J. Walter, H. Krakauer, SW Zhang, P. R. C. Kent, R. G. Hennig, C. Umrigar, M. Bajdich, J. Kolorenc, L. Mitas, A. Srinivasan.
    J. Phys.: Conf. Ser. 125, 012057 (2008). [web]
  29. From compact point defects to extended structures in silicon.
    Y. A. Du, R. G. Hennig, T. J. Lenosky and J. W. Wilkins.
    Eur. Phys. J. B 57, 229 (2007). [web]
  30. Alleviation of the Fermion-Sign Problem by Optimization of Many-Body Wave Functions.
    C. J. Umrigar, J. Toulouse, C. Filippi, S. Sorella and R. G. Hennig.
    Phys. Rev. Lett. 98, 110201 (2007). [web]
  31. Questioning the existence of a unique ground-state structure for Si clusters.
    W. Hellmann, R. G. Hennig, S. Goedecker, C. J. Umrigar, B. Delley and T. Lenosky.
    Phys. Rev. B 75, 085411 (2007). [web]
  32. Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects.
    E. R. Batista, J. Heyd, R. G. Hennig, B. P. Uberuaga, R. L. Martin, G. E. Scuseria, C. J. Umrigar, and J. W. Wilkins.
    Phys. Rev. B 74, 121102(R) (2006). [web]
  33. Diffusion mechanisms for silicon di-interstitials.
    Y. A. Du, R. G. Hennig, and J. W. Wilkins.
    Phys. Rev. B 73, 245203 (2006). [web]
  34. Location and energy of interstitial hydrogen in the 1/1 approximant W-TiZrNi of the icosahedral TiZrNi quasicrystal: Rietveld refinement of x-ray and neutron diffraction data and density-functional calculations.
    R. G. Hennig, E. H. Majzoub and K. F. Kelton.
    Phys. Rev. B 73, 184205 (2006). [web]
  35. An empirical tight-binding model for titanium phase transformations.
    D. R. Trinkle, M. D. Jones, R. G. Hennig, S. P. Rudin, R. C. Albers and J. W. Wilkins.
    Phys. Rev. B, 73 094123 (2006). [web]
  36. Hydrogen storage in Ti-Zr and Ti-Hf-based quasicrystals.
    K. F. Kelton, J. J. Hartzell, R. G. Hennig, V. T. Huett and A. Takasaki.
    Philosophical Magazine 86, 957 (2006). [web]
  37. Impurities block the alpha to omega martensitic transformation in titanium.
    R. G. Hennig, D. R. Trinkle, J. Bouchet, S. G. Srinivasan, R. C. Albers, and J. W. Wilkins.
    Nature Materials 4, 129 (2005). [web]
  38. Systematic pathway generation and sorting in martensitic transformations: Titanium alpha to omega.
    D. R. Trinkle, D. M. Hatch, H. T. Stokes, R. G. Hennig and R. C. Albers.
    Physical Review B 72, 014105 (2005). [web]
  39. Fast diffusion mechanism of silicon tri-interstitial defects.
    Y. A. Du, S. A. Barr, K. R. A. Hazzard, T. J. Lenosky, R. G. Hennig, and J. W. Wilkins.
    Physical Review B Rapid Communications 72, 241306(R) (2005). [web]
  40. Ab initio Ti-Zr-Ni phase diagram predicts stability of icosahedral TiZrNi quasicrystal.
    R. G. Hennig, A. E. Carlsson, K. F. Kelton, and C. L. Henley.
    Physical Review B 71, 144103 (2005). [web]
  41. Hydrogen absorption in Ti-Zr-Ni quasicrystals and 1/1 approximants.
    J. Y. Kim, R. Hennig, V. T. Huett, P. C. Gibbons, K. F. Kelton.
    Journal of Alloys and Compounds 404, 388 (2005). [web]
  42. Complexity of small silicon self-interstitial defects.
    D. A. Richie, J. Kim, S. A. Barr, K. R. A. Hazzard, R. G. Hennig, and J. W. Wilkins.
    Physical Review Letters 92, 045501 (2004). [web]
  43. Ti-Zr-Ni and Ti-Hf-Ni quasicrystals and approximants as hydrogen storage alloys.
    P. C. Gibbons, R. G. Hennig, V. T. Huett, K. F. Kelton.
    Journal of Non-Crystalline Solids 334-335, 461 (2004). [web]
  44. A new mechanism for the alpha to omega martensitic transformation in pure titanium.
    D. R. Trinkle, R. G. Hennig, S. G. Srinivasan, D. M. Hatch, M. D. Jones, H. T. Stokes, R. C. Albers, and J. W. Wilkins.
    Physical Review Letters 91, 025701 (2003). [web]
  45. Structure of the icosahedral Ti-Zr-Ni quasicrystal.
    R. G. Hennig, A. E. Carlsson, K. F. Kelton, and C. L. Henley.
    Physical Review B 67, 134202 (2003). [web]
  46. Rietveld refinement and ab initio calculations of a C14-like Laves phase in Ti-Zr-Ni.
    E.H . Majzoub, R. G. Hennig, and K. F. Kelton.
    Philosophical Magazine Letters 83, 65 (2003). [web]
  47. Electronic structure of dangling bonds in amorphous silicon studied via a density-matrix functional method.
    R.G. Hennig, P.A. Fedders, and A.E. Carlsson.
    Physical Review B 66, 195213 (2002). [web]
  48. Large-scale molecular dynamics simulations of interstitial defect diffusion in silicon.
    D. A. Richie, J. Kim, R. G. Hennig, K. Hazzard, S. Barr, and J. W. Wilkins.
    MRS Proceedings 731, W9.10 (2002).
  49. Theoretical and experimental investigation of the electronic structure of Ti-Zr-Ni and Ti-Zr-Ni:H alloys.
    E. Belin-Ferre, R. G. Hennig, Z. Dankhazi, A. Sadoc, J. Y. Kim, K. F. Kelton.
    Journal of Alloys and Compounds 342, 337 (2002). [web]
  50. Ab-initio study of the ground-state phase diagram of the icosahedral Ti-Zr-Ni quasicrystal.
    R. G. Hennig, K. F. Kelton, and C. L. Henley.
    Computer simulation studies in condensed-matter physics XIV, 204 (2002).
  51. Density-matrix functional method for electronic properties of impurities.
    R. G. Hennig and A. E. Carlsson.
    Physical Review B 63, 115116 (2001). [web]
  52. Fundamental cluster and hydrogen sites in Ti-Zr-Ni quasicrystals.
    E. H. Majzoub, R. G. Hennig, K. F. Kelton, P. C. Gibbons, and S. T. Misture.
    MRS Proceedings 643, K5.2.1 (2001).
  53. Structural modelling of the Ti-Zr-Ni quasicrystal.
    R. G. Hennig, E. H. Majzoub, A. E. Carlsson, K. F. Kelton, C. L. Henley, W. B. Yelon, S. T. Misture.
    Materials Science and Engineering A 294-296, 361 (2000). [web]
  54. Cluster structure and hydrogen in Ti-Zr-Ni quasicrystals and approximants.
    E. H. Majzoub, J. Y. Kim, R. G. Hennig, K. F. Kelton, P. C. Gibbons, W. B. Yelon.
    Materials Science and Engineering A 294-296, 108 (2000). [web]
  55. First-principles study on the stabilization of approximants to icosahedral titanium-3d-transition-metal quasicrystals by silicon and oxygen.
    R. G. Hennig and H. Teichler.
    Philosophical Magazine A 76, 1053 (1997).
© 2012 Richard Hennig