B.S. The University of Tennessee, Knoxville (2001); Ph.D. Princeton University (2006); BNNI Postdoctoral Scholar, The University of California, Berkeley (2006-2009); Lawrence Fellow, Lawrence Livermore National Laboratory (2009-2011)

Materials/Polymers & Nanoscience

First-Principles Electronic Structure Theory, First Principles Molecular Dynamics, Electron Dynamics in Condensed Matters

Single-Molecule-Resolved Structural Changes Induced by Temperature and Light in Surface-Bound Organometallic Molecules Designed for Energy Storage J.Cho, L. Berbil-Bautista, I. Pechenezhskiy, N. Levy, S. K. Meier, V. Srinivasan, Y. Kanai, J. C. Grossman, K. P. C. Vollhardt, and M. F. Crommie ACS Nano, 5, 3701 (2011) Mechanism of Thermal Reversal of the (Fulvalene)tetracarbonyldiruthenium Photoisomerization: Toward Molecular Solar-Thermal Energy Storage Y.Kanai, V. Srinivasan S. K. Meier, K. P. C. Vollhardt, and J. C. Grossman Angew. Chem. Int. Ed., 49, 8926 (2010) Theory and Simulation of Nanostructured Materials for Photovoltaic Applications Y.Kanai, J. B. Neaton, and J. C. Grossman Computing in Science and Engineering, 12, 18 (2010) Surface Radical Chain Reaction Revisited: Comparative Investigation of Styrene and 2,4-dimethyl-styrene on hydrogenated Si(001) surface from Density Functional Theory Calculations N.T. Takeuchi, Y. Kanai, and A. Selloni J. Phys. Chem. C, 114, 3981 (2010) Charge Separation in Nano-scale Photovoltaic Materials: Recent Insights from First Principles Electronic Structure Theory Y. Kanai, Z. Wu, and J. C. Grossman J. Mater. Chem. (Feature Article), 20, 1053 (2010) Atomistic Oxidation Mechanism of a Carbon Nanotube in Nitric Acid Y.Kanai, V. R. Khalap, P. G. Collins and J. C. Grossman Phys. Rev. Lett. 104, 066401 (2010) Toward Accurate Reaction Energetics for Molecular Line Growth at Surface: Quantum Monte Carlo and Density Functional Theory Calculations Y. Kanai and N. T. Takeuchi J. Chem. Phys., 131, 214708 (2009) Role of Exchange in Density Functional Theory for Weakly–Interacting Systems: Quantum Monte Carlo analysis of Electron Density and Interaction Energy Y. Kanai and J. C. Grossman Phys. Rev. A, 80, 032504 (2009) Quantum Monte Carlo Calculations of Energy-Level Alignments at Hybrid Interface: Role of Many-Body Effects Z. Wu, Y. Kanai, and J. C. Grossman Phys. Rev. B (Rapid Comm.), 79, 201309R (2009) Role of Semiconducting and Metallic Tubes in P3HT/Carbon Nanotube Photovoltaic Heterojunctions: Density Functional Theory Calculations Y.Kanai and J. C. Grossman Nano Lett. 8, 908 (2008) Insights on Interfacial Charge Transfer across P3HT/Fullerene Photovoltaic Heterojunction from Ab Initio Calculations Y.Kanai and J. C. Grossman Nano Lett. 7, 1967 (2007) Testing the TPSS meta-GGA exchange correlation functional in calculations of transition states and reaction barriers Y. Kanai, X. Wang, A. Selloni, and R. Car J. Chem. Phys. 125, 234104 (2006) Competing Mechanisms in the Optically Activated Functionalization of the Hydrogen Terminated Si(111) Surface Y. Kanai and A. Selloni J. Am. Chem. Soc. (Comm.) 128, 3892 (2006) A Theoretical Study of Biotin Chemisorption on Si-SiC(001) Surfaces Y. Kanai, G. Cicero, A. Selloni, R. Car, and G. Galli J. Phys. Chem. B, 109, 13656 (2005) Role of Molecular Conjugation in Surface Radical Reaction of Aldehydes with H-Si(111) : First Principles Study Y. Kanai, N. Takeuchi, R. Car, and A. Selloni J. Phys. Chem. B, 109, 18889 (2005) Surface Reaction of Alkynes and Alkenes with H-Si(111): A Density Functional Theory Study N.Takeuchi, Y. Kanai, and A. Selloni J.Am. Chem. Soc. 126, 15890 (2004) First Principles String Molecular Dynamics: Efficient Approach for Finding Chemical Reaction Pathways Y. Kanai, A. Tilocca, A. Selloni, and R. Car J. Chem. Phys. 121, 3359 (2004)