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 |
0.704 |
|
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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