University of California, 366 LeConte Hall #3700, Berkeley, CA 94720-3700

Publications

  1. •    J. C. Grossman and L. Mitas, “Family of Low-Energy Elongated Sin (n≤50) Clusters,” Phys. Rev. B 52, 16735 (1995).

  2. •    J. C. Grossman and L. Mitas, “Quantum Monte Carlo Determination of Electronic and Structural Properties of Sin Clusters (n≤20),” Phys. Rev. Lett. 74, 1323 (1995).

  3. •    J. C. Grossman, L. Mitas, and K. Raghavachari, “Structure and Stability of Molecular Carbon: Importance of Electron Correlation,” Phys. Rev. Lett. 75, 3870 (1995).

  4. •    L. Mitas and J. C. Grossman, “Quantum Monte Carlo Study of Si and C Molecular Systems,” in Recent Advances in Quantum Monte Carlo Methods, ed. W. A. Lester, Jr., (World Scientific Publishing, 1996), pp. 133-161.

  5. •    S. Fantini and J. C. Grossman, “How Likely Is It that Two Classmates Have the Same Birthday?” The Physics Teacher 35, 42 (1997).

  6. •    J. C. Grossman and L. Mitas, “High Accuracy Molecular Heats of Formation and Reaction Barriers: Essential Role of Electron Correlation,” Phys. Rev. Lett. 79, 4353 (1997).

  7. •    J. C. Grossman, M. Cote, S. G. Louie, and M. L. Cohen, “Electronic and Structural Properties of Molecular C36,” Chem. Phys. Lett. 284, 344 (1998).

  8. •    M. Cote, J. C. Grossman, M. L. Cohen, and S. G. Louie, “Prediction of Superconductivity in Solid C36,” Phys. Rev. Lett. 81, 697 (1998).

  9. •    M. Cote, J. C. Grossman, M. L. Cohen, and S. G. Louie, “Theoretical Study of a New Three-Dimensional all-sp2 Structure,” Phys. Rev. B 58, 664 (1998).

  10. •    M. Cote, J. C. Grossman, M. L. Cohen, and S. G. Louie, "Electronic, Structural and Superconducting Properties of Molecular and Solid C36,” in Proceedings of the 193rd Electrochemical Society Meeting, San Diego, Vol. 6 (The Electrochemical Society, 1998) p. 33.

  11. •    J. C. Grossman, W. A. Lester, Jr., and S. G. Louie, “Cyclopentadiene Stability: Quantum Monte Carlo, Coupled Cluster, and Density Functional Theory Determinations,” J. Mol. Phys. 96, 629 (1999).

  12. •    P. G. Collins, J. C. Grossman, M. Cote, M. Ishigami, C. Piskoti, S. G. Louie, M. L. Cohen, A. Zettl, “Scanning Tunneling Spectroscopy of C36,” Phys. Rev. Lett. 82, 165 (1999).

  13. •    J. C. Grossman, S.G. Louie, and M. L. Cohen, “Solid C36: Crystal Structures, Formation, and Effects of Doping,” Phys. Rev. B (Rap. Com.) 60, R6941 (1999).

  14. •    J. C. Grossman, A. Mizel, M. Cote, S. G. Louie, and M. L. Cohen, “Transition Metals and Their Carbides and Nitrides: Trends in Electronic and Structural Properties,” Phys. Rev. B 60, 6343 (1999).

  15. •    L. Mitas, J.C. Grossman, I. Stich, and J. Tobik, “Silicon Clusters of Intermediate Size: Energetics, Dynamics, and Thermal Effects.” Phys. Rev. Lett. 84, 1479 (2000).

  16. •    J. C. Grossman, W. A. Lester, Jr., and S. G. Louie, “Quantum Monte Carlo and Density Functional Theory Characterization of 2-Cyclopentenone and 3-Cyclopentenone Formation from O(3P) + Cyclopentadiene,” J. Am. Chem. Soc. 122, 705 (2000).

  17. •    J. C. Grossman, M. Rohlfing, L. Mitas, S. G. Louie, and M. L. Cohen, “High Accuracy Many-Body Calculational Approaches for Excitations in Molecules,” Phys. Rev. Lett. 86, 472 (2001).

  18. •    A.J. Williamson, R.Q. Hood, and J.C. Grossman, “Linear Scaling Quantum Monte Carlo,” Phys. Rev. Lett. 87, 246406 (2001).

  19. •    J. C. Grossman, C. Piskoti, S. G. Louie, M. L. Cohen, and A. Zettl, “Molecular and Solid C36,” in Fullerenes – Chemistry, Physics, and Technology, ed. K. M. Kadish and R. S. Ruoff (2001).

  20. •    M. E. Colvin, J. Harrison, K. Wilson, F. Gygi, and J. C. Grossman, “Basis Set Convergence and Superposition Errors in Hydrogen Bonded Dimers: HF-HF and H2O-H2O,” LLNL Preprint UCRL-JC-132852.

  21. •    Puzder, A.J. Williamson, J.C. Grossman, and G. Galli, “Surface Chemistry of Different Passivants on Silicon Nanoclusters,” Phys. Rev. Lett. 88, 097401 (2002).

  22. •    J.C. Grossman , M. E. Colvin, N. Tran, S. G. Louie, and M. L. Cohen, “Hydrogenation Energies and Aromaticity for Fused Polycyclic Aromatic Hydrocarbons: C36 and its Components,” Chem. Phys. Lett. 356, 247 (2002).

  23. •    J. C. Grossman, “Benchmark Quantum Monte Carlo Calculations,” J. Chem. Phys.  117, 1434 (2002).

  24. •    Puzder, A. J. Williamson, J. C. Grossman, and G. Galli, “Surface Control of Optical Properties of Silicon Nanoclusters,” J. Chem. Phys. 117, 6721 (2002).

  25. •    Puzder, A. J. Williamson, J. C. Grossman, and G. Galli, “Simulation of Semiconductor Nanostructures,” Phys. Stat. Sol. B 233, 39 (2002).

  26. •    J. Williamson, J. C. Grossman, R. Q. Hood, A. Puzder, and G. Galli, “Quantum Monte Carlo Calculations of Nanostructure Optical Gaps: Application to Silicon Quantum Dots,” Phys. Rev. Lett. 89, 196803 (2002).

  27. •    Pradhan, A. Harutyunyan, D. Stojkovic, J. C. Grossman, P. Zhang, M.W. Cole, V. H Crespi,, H. Goto, J. Fujiwara, and P.C. Ecklund, “Large Cryogenic Storage of Hydrogen in Carbon Nanotubes at Low Pressures,” J. Mater. Res. 17, 2209 (2002).

  28. •    W. A. Lester, Jr. and J. C. Grossman, “Quantum Monte Carlo for the Electronic Structure of Combustion Systems,” in Recent Advances in Quantum Monte Carlo – Part II, ed., W. A. Lester, Jr., S. Rothstein, and S. Tanaka, (World Scientific Publishing, Singapore, 2002), p. 159.

  29. •    Puzder, A. J. Williamson, J. C. Grossman, and G. Galli, “Computational Studies of the Optical Emission of Silicon Nanocrystals,” J. Am. Chem. Soc. 125, 2786 (2003).

  30. •    E. Draeger, J. C. Grossman, A. W. Williamson, and G. Galli, “Reconstruction and Synthesis Processes in Silicon Nanoclusters,” Phys. Rev. Lett. 90, 167402 (2003).

  31. •    L.X. Benedict, A. Puzder, A.J. Williamson, J.C. Grossman, J.E. Klepeis, J.-Y. Raty, and O. Pankratov, “Calculation of optical absorption spectra of hydrogenated Si clusters: Bethe-Salpeter equation versus time-dependent LDA,” Phys. Rev. B. 68, 085310 (2003).

  32. •    E. Draeger, J.C. Grossman, A. Williamson, and G. Galli, “Synthesis Dynamics of Passivated Silicon Nanoclusters,” Phys. Stat. Sol. B 239, 11 (2003).

  33. •    E. Draeger, J.C. Grossman, A. Williamson, and G. Galli, “Optical Properties of Passivated Silicon Nanoclusters: The Role of Synthesis,” J. Chem. Phys. 120, 10807 (2004).

  34. •    O. El Akramine, A. Aspuru-Guzik,  J. C. Grossman,  and W.A. Lester, Jr., “Quantum Monte Carlo Study of Electronic Excitations of Free-Base Porphyrin,” J. Chem. Phys. 120, 3049 (2004).

  35. •    J.C. Grossman, E. Schwegler, E.W. Draeger, F. Gygi, and G. Galli, “Towards an assessment of the accuracy of density functional theory for first principles simulations of water," J. Chem. Phys. 120, 300 (2004).

  36. •    E. Schwegler, J. C. Grossman, F. Gygi, and G. Galli, “Towards an assessment of the accuracy of density functional theory for first principles simulations of water II,” J. Chem. Phys. 121, 5400 (2004).

  37. •    J. C. Grossman, E. Schwegler, and G. Galli, “Quantum and classical molecular dynamics simulations of hydrophobic hydration structure around small solutes,” J. Phys. Chem. B 108, 15865 (2004).

  38. •    Prendergast, J. C. Grossman, A. J. Williamson, J.-L. Fattebert, and G. Galli, “Optical properties of silicon clusters in the presence of water: A first principles theoretical analysis,” J. Am. Chem. Soc. 126, 13827 (2004).

  39. •    J. C. Grossman and L. Mitas, “Efficient Quantum Monte Carlo Energies for Molecular Dynamics Simulations,” Phys. Rev. Lett. 94, 056403 (2005).

  40. •   G. Cicero, J. C. Grossman, A. Catellani, and G. Galli, “Water and a Hydrophobic Solid Surface Probed by Ab initio Molecular Dynamics: Inhomogeneous Thin Layers of Dense Fluid,” J. Am. Chem. Soc. 127, 6830 (2005).

  41. •   Prendergast, J. C. Grossman, and G. Galli, “The electronic structure of liquid water within density-functional theory,” J. Chem. Phys. 123, 1 (2005).

  42. •   G. Cicero, J. C. Grossman, and G. Galli, “Adhesion of single functional groups to individual carbon nanotubes: electronic effects probed by ab initio calculations,” Phys. Rev. B 74, 035425 (2006).

  43. •   P. A. Greaney and J. C. Grossman, “Nanomechanical energy transfer and resonance effects in single-walled carbon nanotubes,” Phys. Rev. Lett. 98, 125503 (2007).

  44. •   Y. Kanai and J. C. Grossman, “Insights on interfacial charge transfer across P3HT/fullerene photovoltaic heterojunction from ab initio calculations,” NanoLetters 7, 1967 (2007).

  45. •   J.-H. Lee, J. C. Grossman, J. Reed, and G. Galli, “Lattice thermal conductivity of nano-porous Si: a molecular dynamics study,” Applied Phys. Lett. 91, 223110 (2007).

  46. •   R. W. Friddle, M. C. LeMieux, G. Cicero, A. B. Artyukhin, V. V. Tsukruk, J. C. Grossman, G. Galli, and A. Noy, “Single functional group interactions with individual carbon nanotubes,” Nature Nanotechnology, Vol 2, p. 692 (2007).

  47. •   J. C. Grossman, “A Little Bit About Nanotechnology,” Society of Petroleum Engineers (in press, 2007).

  48. •   G. Cicero, J. C. Grossman, E. Schwegler, F. Gygi, and G. Galli, “Water confined in nanotubes and between graphene sheets: a frist principles study,” J. Am. Chem. Soc. (in press, 2007).

  49. •   J. Hey, C. Joyce, T. Kalil, and J. C. Grossman, “Putting the discipline in interdisciplinary: using speed-dating to foster creativity," submitted to the Journal of NanoEducation (2007).

  50. •   Z. Wu, J. B. Neaton, and J. C. Grossman, “Quantum confinement and electronic properties of tapered silicon nanowires,” submitted to Phys. Rev. Lett. (2007).

  51. •   Y. Kanai and J. C. Grossman, “Role of Semiconducting and Metallic Tubes in P3HT/Carbon-Nanotube Photovoltaic Heterojunctions: Density Functional Theory Calculations,” submitted to NanoLetters (2007).