Yosuke Kanai - Publications

Chemistry University of North Carolina, Chapel Hill, Chapel Hill, NC 
Theoretical/Computational Chemistry, First-Principles Electronic Structure Theory, First Principles Molecular Dynamics, Computational Materials Chemistry and Physics, Surface Reactions

63 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
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  0.8
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  0.8
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  0.88
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  0.88
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  0.88
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  0.88
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  0.96
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  0.88
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  0.88
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  1
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  0.8
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  0.8
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  1
2017 Reeves KG, Kanai Y. Electronic Excitation Dynamics in Liquid Water under Proton Irradiation. Scientific Reports. 7: 40379. PMID 28084420 DOI: 10.1038/srep40379  0.32
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  1
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  1
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  1
2015 Yao Y, Berkowitz ML, Kanai Y. Communication: Modeling of concentration dependent water diffusivity in ionic solutions: Role of intermolecular charge transfer. The Journal of Chemical Physics. 143: 241101. PMID 26723580 DOI: 10.1063/1.4938083  1
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  1
2015 Wang H, Katayama T, Chan KS, Kanai Y, Yuan Z, Shafidah S. Optimal Write Head Design for Perpendicular Magnetic Recording Ieee Transactions On Magnetics. 51. DOI: 10.1109/TMAG.2015.2436433  0.56
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  1
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  1
2015 Wu X, Bi N, Kanai Y, Saito Y, Zhang Y, Yang Z, Fan D, Wang H. Sedimentary records off the modern Huanghe (Yellow River) delta and their response to deltaic river channel shifts over the last 200 years Journal of Asian Earth Sciences. 108: 68-80. DOI: 10.1016/j.jseaes.2015.04.028  0.56
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  1
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  0.8
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  1
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  1
2014 Takaki Y, Saito Y, Takasugi A, Toshimitsu K, Yamada S, Muramatsu T, Kimura M, Sugiyama K, Suzuki H, Arai E, Ojima H, Kanai Y, Saito H. Silencing of microRNA-122 is an early event during hepatocarcinogenesis from non-alcoholic steatohepatitis. Cancer Science. 105: 1254-60. PMID 25117675 DOI: 10.1111/cas.12498  0.56
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  1
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  1
2014 Nakahata S, Ichikawa T, Maneesaay P, Saito Y, Nagai K, Tamura T, Manachai N, Yamakawa N, Hamasaki M, Kitabayashi I, Arai Y, Kanai Y, Taki T, Abe T, Kiyonari H, et al. Loss of NDRG2 expression activates PI3K-AKT signalling via PTEN phosphorylation in ATLL and other cancers. Nature Communications. 5: 3393. PMID 24569712 DOI: 10.1038/ncomms4393  0.56
2014 Kanai Y, Wang D, Hirokawa N. KIF13B enhances the endocytosis of LRP1 by recruiting LRP1 to caveolae. The Journal of Cell Biology. 204: 395-408. PMID 24469637 DOI: 10.1083/jcb.201309066  0.32
2014 Schleife A, Draeger EW, Anisimov VM, Correa AA, Kanai Y. Quantum dynamics simulation of electrons in materials on high-performance computers Computing in Science and Engineering. 16: 54-60. DOI: 10.1109/MCSE.2014.55  1
2014 Kanai Y, Cicero G. Scaling and spatial analysis of the dielectric response of cadmium selenide nanowires Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/PhysRevB.90.165417  1
2014 Yao Y, Kanai Y, Berkowitz ML. Role of charge transfer in water diffusivity in aqueous ionic solutions Journal of Physical Chemistry Letters. 5: 2711-2716. DOI: 10.1021/jz501238v  1
2014 Lee D, Schwegler E, Kanai Y. Dependence of water dynamics on molecular adsorbates near hydrophobic surfaces: First-principles molecular dynamics study Journal of Physical Chemistry C. 118: 8508-8513. DOI: 10.1021/jp502850k  1
2013 Matsuzaki J, Suzuki H, Tsugawa H, Watanabe M, Hossain S, Arai E, Saito Y, Sekine S, Akaike T, Kanai Y, Mukaisho K, Auwerx J, Hibi T. Bile acids increase levels of microRNAs 221 and 222, leading to degradation of CDX2 during esophageal carcinogenesis. Gastroenterology. 145: 1300-11. PMID 23933602 DOI: 10.1053/j.gastro.2013.08.008  0.56
2013 Fang Z, Ito A, Keinan S, Chen Z, Watson Z, Rochette J, Kanai Y, Taylor D, Schanze KS, Meyer TJ. Atom transfer radical polymerization preparation and photophysical properties of polypyridylruthenium derivatized polystyrenes. Inorganic Chemistry. 52: 8511-20. PMID 23859706 DOI: 10.1021/ic400520m  1
2012 Lee D, Kanai Y. Biomimetic Carbon Nanotube for Catalytic CO2 Hydrolysis: First-Principles Investigation on the Role of Oxidation State and Metal Substitution in Porphyrin. The Journal of Physical Chemistry Letters. 3: 1369-73. PMID 26286784 DOI: 10.1021/jz300419u  1
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  1
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  1
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  1
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  1
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  1
2011 Kanai Y. First principles investigations of condensed phase dynamics and nanostructured materials for solar energy conversion Acs National Meeting Book of Abstracts 1
2011 Kanai Y. Insights into the reduction of carbon dioxide in water from first principles molecular dynamics simulations Acs National Meeting Book of Abstracts 1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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.  1
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  1
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  1
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+  1
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  1
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  1
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  1
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  1
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