Yosuke Kanai

Summary

Affiliation: University of California
Country: USA

Publications

  1. ncbi request reprint Testing the TPSS meta-generalized-gradient-approximation exchange-correlation functional in calculations of transition states and reaction barriers
    Yosuke Kanai
    Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA
    J Chem Phys 125:234104. 2006
  2. doi request reprint Role of semiconducting and metallic tubes in P3HT/carbon-nanotube photovoltaic heterojunctions: density functional theory calculations
    Yosuke Kanai
    Berkeley Nanosciences and Nanoengineering Institute and Center of Integrated Nanomechanical Systems, University of California, Berkeley 94720, USA
    Nano Lett 8:908-12. 2008
  3. ncbi request reprint Insights on interfacial charge transfer across P3HT/fullerene photovoltaic heterojunction from Ab initio calculations
    Yosuke Kanai
    Berkeley Nanosciences and Nanoengineering Institute and Center of Integrated Nanomechanical Systems, University of California, Berkeley, California 94720, USA
    Nano Lett 7:1967-72. 2007
  4. ncbi request reprint Surface reaction of alkynes and alkenes with H-Si(111): a density functional theory study
    Noboru Takeuchi
    Department of Chemistry, Princeton University, Princeton, New Jersey 08540, USA
    J Am Chem Soc 126:15890-6. 2004
  5. ncbi request reprint Role of molecular conjugation in the surface radical reaction of aldehydes with H-Si(111): first principles study
    Yosuke Kanai
    Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA
    J Phys Chem B 109:18889-94. 2005
  6. ncbi request reprint A theoretical study of biotin chemisorption on Si-SiC(001) surfaces
    Yosuke Kanai
    Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA
    J Phys Chem B 109:13656-62. 2005
  7. ncbi request reprint Atomistic oxidation mechanism of a carbon nanotube in nitric Acid
    Yosuke Kanai
    Berkeley Nanosciences and Nanoengineering Institute, University of California Berkeley, Berkeley, California 94720, USA and Condensed Matter and Materials Division, Lawrence Livermore National Laboratory, Livermore, California 94550, USA
    Phys Rev Lett 104:066401. 2010
  8. doi request reprint Single-molecule-resolved structural changes induced by temperature and light in surface-bound organometallic molecules designed for energy storage
    Jongweon Cho
    Department of Physics, University of California at Berkeley, Berkeley, California 94720, United States
    ACS Nano 5:3701-6. 2011

Collaborators

Detail Information

Publications8

  1. ncbi request reprint Testing the TPSS meta-generalized-gradient-approximation exchange-correlation functional in calculations of transition states and reaction barriers
    Yosuke Kanai
    Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA
    J Chem Phys 125:234104. 2006
    ..We have also found that, on the Si(001) surface, the meta-GGA-TPSS barriers for hydrogen adsorption agree significantly better than the corresponding GGA-PBE barriers with quantum Monte Carlo cluster results and experimental estimates...
  2. doi request reprint Role of semiconducting and metallic tubes in P3HT/carbon-nanotube photovoltaic heterojunctions: density functional theory calculations
    Yosuke Kanai
    Berkeley Nanosciences and Nanoengineering Institute and Center of Integrated Nanomechanical Systems, University of California, Berkeley 94720, USA
    Nano Lett 8:908-12. 2008
    ..These observations together indicate that, in a photovoltaic heterojunction based on a mixed CNT distribution, the majority of interfaces are with metallic CNTs and inefficient...
  3. ncbi request reprint Insights on interfacial charge transfer across P3HT/fullerene photovoltaic heterojunction from Ab initio calculations
    Yosuke Kanai
    Berkeley Nanosciences and Nanoengineering Institute and Center of Integrated Nanomechanical Systems, University of California, Berkeley, California 94720, USA
    Nano Lett 7:1967-72. 2007
    ..Furthermore, efficient exciton dissociation is possible because this bridging state has significant overlap with near-degenerate unoccupied states that are localized on the fullerene...
  4. ncbi request reprint Surface reaction of alkynes and alkenes with H-Si(111): a density functional theory study
    Noboru Takeuchi
    Department of Chemistry, Princeton University, Princeton, New Jersey 08540, USA
    J Am Chem Soc 126:15890-6. 2004
    ..While a stable adsorbed species exists in both cases, the overall heat of adsorption is larger for the alkyne molecules...
  5. ncbi request reprint Role of molecular conjugation in the surface radical reaction of aldehydes with H-Si(111): first principles study
    Yosuke Kanai
    Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA
    J Phys Chem B 109:18889-94. 2005
    ..Interesting differences between our present results for aldehydes and our previous study for the reactions of alkene/alkyne molecules with H-Si(111) are observed and discussed (Takeuchi et al. J. Am. Chem. Soc. 2004, 126, 15890)...
  6. ncbi request reprint A theoretical study of biotin chemisorption on Si-SiC(001) surfaces
    Yosuke Kanai
    Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA
    J Phys Chem B 109:13656-62. 2005
    ..While the electronic states of the hydroxylated surface undergo negligible changes in the presence of the molecule, those of the clean surface are considerably affected...
  7. ncbi request reprint Atomistic oxidation mechanism of a carbon nanotube in nitric Acid
    Yosuke Kanai
    Berkeley Nanosciences and Nanoengineering Institute, University of California Berkeley, Berkeley, California 94720, USA and Condensed Matter and Materials Division, Lawrence Livermore National Laboratory, Livermore, California 94550, USA
    Phys Rev Lett 104:066401. 2010
    ..Our investigation reveals the crucial effects of the SWNT oxidation state in understanding the molecule-SWNT interaction...
  8. doi request reprint Single-molecule-resolved structural changes induced by temperature and light in surface-bound organometallic molecules designed for energy storage
    Jongweon Cho
    Department of Physics, University of California at Berkeley, Berkeley, California 94720, United States
    ACS Nano 5:3701-6. 2011
    ..Density functional theory calculations support this conclusion. We observe that UV exposure leads to pronounced structural change only in the parent complex, indicative of a photoisomerization reaction...