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Yosuke Kanai - Publications

Affiliations: 
Chemistry University of North Carolina, Chapel Hill, Chapel Hill, NC 
Area:
Theoretical/Computational Chemistry, First-Principles Electronic Structure Theory, First Principles Molecular Dynamics, Computational Materials Chemistry and Physics, Surface Reactions
Website:
http://www.chem.unc.edu/people/faculty/kanai/index.html
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70 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Xu J, Carney TE, Zhou R, Shepard C, Kanai Y. Real-Time Time-Dependent Density Functional Theory for Simulating Nonequilibrium Electron Dynamics. Journal of the American Chemical Society. PMID 38362887 DOI: 10.1021/jacs.3c08226  0.378
2023 Xu J, Zhou R, Blum V, Li TE, Hammes-Schiffer S, Kanai Y. First-Principles Approach for Coupled Quantum Dynamics of Electrons and Protons in Heterogeneous Systems. Physical Review Letters. 131: 238002. PMID 38134781 DOI: 10.1103/PhysRevLett.131.238002  0.411
2023 Shepard C, Kanai Y. Ion-Type Dependence of DNA Electronic Excitation in Water under Proton, α-Particle, and Carbon Ion Irradiation: A First-Principles Simulation Study. The Journal of Physical Chemistry. B. 127: 10700-10709. PMID 37943091 DOI: 10.1021/acs.jpcb.3c05446  0.31
2023 Zhou R, Kanai Y. Molecular Control of Floquet Topological Phase in Non-adiabatic Thouless Pumping. The Journal of Physical Chemistry Letters. 14: 8205-8212. PMID 37672485 DOI: 10.1021/acs.jpclett.3c01746  0.348
2023 Shepard C, Yost DC, Kanai Y. Electronic Excitation Response of DNA to High-Energy Proton Radiation in Water. Physical Review Letters. 130: 118401. PMID 37001078 DOI: 10.1103/PhysRevLett.130.118401  0.791
2022 Xu J, Zhou R, Tao Z, Malbon C, Blum V, Hammes-Schiffer S, Kanai Y. Nuclear-electronic orbital approach to quantization of protons in periodic electronic structure calculations. The Journal of Chemical Physics. 156: 224111. PMID 35705422 DOI: 10.1063/5.0088427  0.401
2022 Shepard C, Kanai Y. Nonlinear electronic excitation in water under proton irradiation: a first principles study. Physical Chemistry Chemical Physics : Pccp. PMID 35175259 DOI: 10.1039/d1cp05313b  0.316
2022 Yao Y, Golze D, Rinke P, Blum V, Kanai Y. All-Electron BSE@ Method for -Edge Core Electron Excitation Energies. Journal of Chemical Theory and Computation. PMID 35138865 DOI: 10.1021/acs.jctc.1c01180  0.326
2021 Hekele J, Yao Y, Kanai Y, Blum V, Kratzer P. All-electron real-time and imaginary-time time-dependent density functional theory within a numeric atom-centered basis function framework. The Journal of Chemical Physics. 155: 154801. PMID 34686041 DOI: 10.1063/5.0066753  0.352
2021 Shepard C, Zhou R, Yost DC, Yao Y, Kanai Y. Simulating electronic excitation and dynamics with real-time propagation approach to TDDFT within plane-wave pseudopotential formulation. The Journal of Chemical Physics. 155: 100901. PMID 34525811 DOI: 10.1063/5.0057587  0.798
2021 Zhou R, Yost DC, Kanai Y. First-Principles Demonstration of Nonadiabatic Thouless Pumping of Electrons in a Molecular System. The Journal of Physical Chemistry Letters. 12: 4496-4503. PMID 33956458 DOI: 10.1021/acs.jpclett.1c01037  0.803
2021 Zhou R, Kanai Y. Dynamical transition orbitals: A particle-hole description in real-time TDDFT dynamics. The Journal of Chemical Physics. 154: 054107. PMID 33557544 DOI: 10.1063/5.0035435  0.334
2020 Yao Y, Kanai Y. Temperature dependence of nuclear quantum effects on liquid water via artificial neural network model based on SCAN meta-GGA functional. The Journal of Chemical Physics. 153: 044114. PMID 32752675 DOI: 10.1063/5.0012815  0.352
2020 Liu C, Kloppenburg J, Yao Y, Ren X, Appel H, Kanai Y, Blum V. All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals. The Journal of Chemical Physics. 152: 044105. PMID 32007075 DOI: 10.1063/1.5123290  0.425
2019 Yost DC, Yao Y, Kanai Y. First-Principles Modeling of Electronic Stopping in Complex Matter Under Ion Irradiation. The Journal of Physical Chemistry Letters. PMID 31829604 DOI: 10.1021/Acs.Jpclett.9B02975  0.823
2019 Yost DC, Yao Y, Kanai Y. Erratum: "Propagation of maximally localized Wannier functions in real-time TDDFT" [J. Chem. Phys. 150, 194113 (2019)]. The Journal of Chemical Physics. 151: 139901. PMID 31594324 DOI: 10.1063/1.5124803  0.75
2019 Yost DC, Kanai Y. Correction to "Electronic Excitation Dynamics in DNA under Proton and α-Particle Irradiation". Journal of the American Chemical Society. PMID 31498613 DOI: 10.1021/Jacs.9B08865  0.779
2019 Yao Y, Yost DC, Kanai Y. K-Shell Core-Electron Excitations in Electronic Stopping of Protons in Water from First Principles. Physical Review Letters. 123: 066401. PMID 31491149 DOI: 10.1103/Physrevlett.123.066401  0.813
2019 Shan B, Nayak A, Williams OF, Yost DC, Polizzi NF, Liu Y, Zhou N, Kanai Y, Moran AM, Therien MJ, Meyer TJ. Excitation energy-dependent photocurrent switching in a single-molecule photodiode. Proceedings of the National Academy of Sciences of the United States of America. PMID 31366631 DOI: 10.1073/Pnas.1907118116  0.79
2019 Yost DC, Yao Y, Kanai Y. Propagation of maximally localized Wannier functions in real-time TDDFT. The Journal of Chemical Physics. 150: 194113. PMID 31117778 DOI: 10.1063/1.5095631  0.812
2019 Yost DC, Kanai Y. Electronic Excitation Dynamics in DNA under Proton and α-Particle Irradiation. Journal of the American Chemical Society. PMID 30864797 DOI: 10.1021/Jacs.8B12148  0.804
2019 Li L, Kanai Y. Modeling Electron Injection at Semiconductor–Molecule Interfaces using First-Principles Dynamics Simulation: Effects of Nonadiabatic Coupling, Self-energy, and Surface Models The Journal of Physical Chemistry C. 123: 13295-13303. DOI: 10.1021/Acs.Jpcc.9B01820  0.704
2018 Liu C, Huhn W, Du KZ, Vazquez-Mayagoitia A, Dirkes D, You W, Kanai Y, Mitzi DB, Blum V. Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites. Physical Review Letters. 121: 146401. PMID 30339426 DOI: 10.1103/Physrevlett.121.146401  0.369
2018 Li L, Kanai Y. Dependence of hot electron transfer on surface coverage and adsorbate species at semiconductor-molecule interfaces. Physical Chemistry Chemical Physics : Pccp. PMID 29707709 DOI: 10.1039/C7Cp07247C  0.684
2018 Wong JC, Li L, Kanai Y. Size Dependence and Role of Decoherence in Hot Electron Relaxation within Fluorinated Silicon Quantum Dots: A First-Principles Study The Journal of Physical Chemistry C. 122: 29526-29536. DOI: 10.1021/Acs.Jpcc.8B08030  0.672
2018 Li L, Kanai Y. Modeling Plasmon-Induced Hot-Carrier Transfer Chem. 4: 937-939. DOI: 10.1016/J.Chempr.2018.04.015  0.638
2017 Yao Y, Kanai Y. Free Energy Profile of NaCl in Water: First-Principles Molecular Dynamics with SCAN and ωB97X-V Exchange-Correlation Functionals. Journal of Chemical Theory and Computation. PMID 29284091 DOI: 10.1021/Acs.Jctc.7B00846  0.393
2017 Yao Y, Kanai Y. Plane-wave pseudopotential implementation and performance of SCAN meta-GGA exchange-correlation functional for extended systems. The Journal of Chemical Physics. 146: 224105. PMID 29166050 DOI: 10.1063/1.4984939  0.369
2017 Li L, Wong JC, Kanai Y. Examining the Effect of Exchange-Correlation Approximations in First-Principles Dynamics Simulation of Interfacial Charge Transfer. Journal of Chemical Theory and Computation. PMID 28414909 DOI: 10.1021/Acs.Jctc.7B00183  0.704
2017 Reeves KG, Kanai Y. Electronic Excitation Dynamics in Liquid Water under Proton Irradiation. Scientific Reports. 7: 40379. PMID 28084420 DOI: 10.1038/Srep40379  0.446
2017 Yost DC, Yao Y, Kanai Y. Examining real-time time-dependent density functional theory nonequilibrium simulations for the calculation of electronic stopping power Physical Review B. 96. DOI: 10.1103/Physrevb.96.115134  0.808
2016 Reeves KG, Yao Y, Kanai Y. Diffusion quantum Monte Carlo study of martensitic phase transition energetics: The case of phosphorene. The Journal of Chemical Physics. 145: 124705. PMID 27782656 DOI: 10.1063/1.4962759  0.357
2016 Li L, Kanai Y. Excited Electron Dynamics at Semiconductor-Molecule Type-II Heterojunction Interface: First-Principles Dynamics Simulation. The Journal of Physical Chemistry Letters. PMID 27041336 DOI: 10.1021/Acs.Jpclett.6B00436  0.72
2016 Flynn CJ, McCullough SM, Oh EE, Li L, Mercado CC, Farnum BH, Li W, Donley CL, You W, Nozik AJ, McBride JR, Meyer TJ, Kanai Y, Cahoon JF. Site-Selective Passivation of Defects in NiO Solar Photocathodes by Targeted Atomic Deposition. Acs Applied Materials & Interfaces. PMID 26821265 DOI: 10.1021/Acsami.6B01090  0.603
2016 Yost DC, Kanai Y. Electronic stopping for protons andαparticles from first-principles electron dynamics: The case of silicon carbide Physical Review B. 94. DOI: 10.1103/Physrevb.94.115107  0.808
2016 Reeves KG, Yao Y, Kanai Y. Electronic stopping power in liquid water for protons and α particles from first principles Physical Review B. 94. DOI: 10.1103/Physrevb.94.041108  0.347
2016 Flynn CJ, McCullough SM, Li L, Donley CL, Kanai Y, Cahoon JF. Passivation of Nickel Vacancy Defects in Nickel Oxide Solar Cells by Targeted Atomic Deposition of Boron The Journal of Physical Chemistry C. 120: 16568-16576. DOI: 10.1021/Acs.Jpcc.6B06593  0.593
2015 Reeves KG, Schleife A, Correa AA, Kanai Y. Role of Surface Termination on Hot Electron Relaxation in Silicon Quantum Dots: A First-Principles Dynamics Simulation Study. Nano Letters. 15: 6429-33. PMID 26331672 DOI: 10.1021/Acs.Nanolett.5B01707  0.438
2015 Watson Z, Keinan S, Kanai Y. Electronic and optical properties of polypyridylruthenium derivatized polystyrenes: multi-level computational analysis of metallo-polymeric chromophore assemblies. Physical Chemistry Chemical Physics : Pccp. 17: 1776-84. PMID 25463448 DOI: 10.1039/C4Cp04043K  0.403
2015 Li L, Kanai Y. Antiferromagnetic structures and electronic energy levels at reconstructed NiO(111) surfaces: A DFT+U study Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/Physrevb.91.235304  0.645
2015 Schleife A, Kanai Y, Correa AA. Accurate atomistic first-principles calculations of electronic stopping Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/Physrevb.91.014306  0.457
2015 Yao Y, Kanai Y. Reptation quantum Monte Carlo calculation of charge transfer: The Na-Cl dimer Chemical Physics Letters. 618: 236-240. DOI: 10.1016/J.Cplett.2014.10.002  0.409
2014 Yao Y, Kanai Y, Berkowitz ML. Role of Charge Transfer in Water Diffusivity in Aqueous Ionic Solutions. The Journal of Physical Chemistry Letters. 5: 2711-6. PMID 26277968 DOI: 10.1021/Jz501238V  0.328
2014 Lee D, DuBois JL, Kanai Y. Importance of excitonic effect in charge separation at quantum-dot/organic interface: first-principles many-body calculations. Nano Letters. 14: 6884-8. PMID 25388898 DOI: 10.1021/Nl502894B  0.381
2014 Börjesson K, ?oso D, Gray V, Grossman JC, Guan J, Harris CB, Hertkorn N, Hou Z, Kanai Y, Lee D, Lomont JP, Majumdar A, Meier SK, Moth-Poulsen K, Myrabo RL, et al. Exploring the potential of fulvalene dimetals as platforms for molecular solar thermal energy storage: computations, syntheses, structures, kinetics, and catalysis. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 15587-604. PMID 25284044 DOI: 10.1002/Chem.201404170  0.701
2014 Reeves KG, Kanai Y. Theoretical oxidation state analysis of Ru-(bpy)3: influence of water solvation and Hubbard correction in first-principles calculations. The Journal of Chemical Physics. 141: 024305. PMID 25028017 DOI: 10.1063/1.4886406  0.443
2014 Li L, Giokas PG, Kanai Y, Moran AM. Modeling time-coincident ultrafast electron transfer and solvation processes at molecule-semiconductor interfaces. The Journal of Chemical Physics. 140: 234109. PMID 24952525 DOI: 10.1063/1.4882664  0.723
2012 Schleife A, Draeger EW, Kanai Y, Correa AA. Plane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulations. The Journal of Chemical Physics. 137: 22A546. PMID 23249083 DOI: 10.1063/1.4758792  0.322
2012 Lee D, Kanai Y. Role of four-fold coordinated titanium and quantum confinement in CO2 reduction at titania surface. Journal of the American Chemical Society. 134: 20266-9. PMID 23181841 DOI: 10.1021/Ja309871M  0.307
2012 Harpham MR, Nguyen SC, Hou Z, Grossman JC, Harris CB, Mara MW, Stickrath AB, Kanai Y, Kolpak AM, Lee D, Liu DJ, Lomont JP, Moth-Poulsen K, Vinokurov N, Chen LX, et al. X-ray transient absorption and picosecond IR spectroscopy of fulvalene(tetracarbonyl)diruthenium on photoexcitation. Angewandte Chemie (International Ed. in English). 51: 7692-6. PMID 22740313 DOI: 10.1002/Anie.201202952  0.607
2011 Cho J, Berbil-Bautista L, Pechenezhskiy IV, Levy N, Meier SK, Srinivasan V, Kanai Y, Grossman JC, Vollhardt KP, Crommie MF. Single-molecule-resolved structural changes induced by temperature and light in surface-bound organometallic molecules designed for energy storage. Acs Nano. 5: 3701-6. PMID 21480634 DOI: 10.1021/Nn2000367  0.733
2011 Takeuchi N, Kanai Y. Cooperative chiral adsorption of styrene molecules on the Si(001)- c (2 × 4) surface: First-principles investigation of reaction mechanisms Journal of Physical Chemistry C. 115: 14213-14218. DOI: 10.1021/Jp202469Q  0.317
2010 Kanai Y, Srinivasan V, Meier SK, Vollhardt KP, Grossman JC. Mechanism of thermal reversal of the (fulvalene)tetracarbonyldiruthenium photoisomerization: toward molecular solar-thermal energy storage. Angewandte Chemie (International Ed. in English). 49: 8926-9. PMID 20949567 DOI: 10.1002/Anie.201002994  0.75
2010 Kanai Y, Khalap VR, Collins PG, Grossman JC. Atomistic oxidation mechanism of a carbon nanotube in nitric acid. Physical Review Letters. 104: 066401. PMID 20366836 DOI: 10.1103/Physrevlett.104.066401  0.643
2010 Kanai Y, Neaton JB, Grossman JC. Theory and simulation of nanostructured materials for photovoltaic applications Computing in Science and Engineering. 12: 18-27. DOI: 10.1109/Mcse.2010.50  0.689
2010 Kanai Y, Neaton J, Grossman J. Simulation of Nanostructured Materials for Solar Energy Conversion Computing in Science and Engineering. DOI: 10.1109/Mcse.2010.25  0.649
2010 Kanai Y, Wu Z, Grossman JC. Charge separation in nanoscale photovoltaic materials: Recent insights from first-principles electronic structure theory Journal of Materials Chemistry. 20: 1053-1061. DOI: 10.1039/B913277P  0.704
2010 Takeuchi N, Kanai Y, Selloni A. Surface radical chain reaction revisited: Comparative investigation of styrene and 2,4-dimethyl-styrene on hydrogenated Si(001) surface from density functional theory calculations Journal of Physical Chemistry C. 114: 3981-3986. DOI: 10.1021/Jp9097183  0.531
2009 Kanai Y, Takeuchi N. Toward accurate reaction energetics for molecular line growth at surface: Quantum Monte Carlo and density functional theory calculations. The Journal of Chemical Physics. 131: 214708. PMID 19968361 DOI: 10.1063/1.3265768  0.369
2009 Wu Z, Kanai Y, Grossman JC. Quantum Monte Carlo calculations of the energy-level alignment at hybrid interfaces: Role of many-body effects Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.201309  0.653
2009 Kanai Y, Grossman JC. Role of exchange in density-functional theory for weakly interacting systems: Quantum Monte Carlo analysis of electron density and interaction energy Physical Review a - Atomic, Molecular, and Optical Physics. 80. DOI: 10.1103/Physreva.80.032504  0.701
2008 Kanai Y, Grossman JC. Role of semiconducting and metallic tubes in P3HT/carbon-nanotube photovoltaic heterojunctions: density functional theory calculations. Nano Letters. 8: 908-12. PMID 18290634 DOI: 10.1021/Nl0732777  0.648
2008 Kanai Y, Grossman JC. QMC assessments of weak-interaction described by dft within various xc approximations / effects of carbon nanotube oxidation on molecular interactions Materials Research Society Symposium Proceedings. 1084: 1-14. DOI: 10.1557/Proc-1084-S05-03  0.6
2007 Kanai Y, Grossman JC. Insights on interfacial charge transfer across P3HT/fullerene photovoltaic heterojunction from Ab initio calculations. Nano Letters. 7: 1967-72. PMID 17547466 DOI: 10.1021/Nl0707095  0.71
2006 Kanai Y, Wang X, Selloni A, Car R. Testing the TPSS meta-generalized-gradient-approximation exchange-correlation functional in calculations of transition states and reaction barriers. The Journal of Chemical Physics. 125: 234104. PMID 17190544 DOI: 10.1063/1.2403861  0.705
2006 Kanai Y, Selloni A. Competing mechanisms in the optically activated functionalization of the hydrogen-terminated Si(111) surface. Journal of the American Chemical Society. 128: 3892-3. PMID 16551080 DOI: 10.1021/Ja058698+  0.516
2005 Kanai Y, Takeuchi N, Car R, Selloni A. Role of molecular conjugation in the surface radical reaction of aldehydes with H-Si(111): first principles study. The Journal of Physical Chemistry. B. 109: 18889-94. PMID 16853431 DOI: 10.1021/Jp0527610  0.627
2005 Kanai Y, Cicero G, Selloni A, Car R, Galli G. A theoretical study of biotin chemisorption on Si-SiC(001) surfaces. The Journal of Physical Chemistry. B. 109: 13656-62. PMID 16852711 DOI: 10.1021/Jp051360H  0.677
2004 Takeuchi N, Kanai Y, Selloni A. Surface reaction of alkynes and alkenes with H-Si(111): a density functional theory study. Journal of the American Chemical Society. 126: 15890-6. PMID 15571414 DOI: 10.1021/Ja046702W  0.523
2004 Kanai Y, Tilocca A, Selloni A, Car R. First-principles string molecular dynamics: an efficient approach for finding chemical reaction pathways. The Journal of Chemical Physics. 121: 3359-67. PMID 15303898 DOI: 10.1063/1.1773159  0.643
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