All-electron BSE@GW Method with Numeric Atom-centered Orbitals for Extended Periodic Systems
R. Zhou, Y. Yao, V. Blum, X. Ren, Y. Kanai
J. Chem. Theory. Comput., 21, 291 (2025)
Machine-Learning Electron Dynamics with Moment Propagation Theory: Application to Optical Absorption Spectrum Computation using Real-Time TDDFT
N. Boyer, C. Shepard, R. Zhou, J. Xu, Y. Kanai
J. Chem. Theory. Comput., 21, 114 (2025)
Lagrangian Formulation of Nuclear-Electronic Orbital Ehrenfest Dynamics with Real-Time TDDFT for Extended Periodic Systems
J. Xu, R. Zhou, T. E. Li, S. Hammes-Schiffer, Y. Kanai
J. Chem. Phys., 161, 194109 (2024)
Hot Carrier Transfer from Plasmon Decay in Ag20 at H-Si(111) Surface: Real-Time TDDFT Simulation in Wannier Gauge
J. Bost, C. Shepard and Y. Kanai
BSE@GW Prediction of Charge Transfer Exciton in Molecular Complexes: Assessment of Self-energy and Exchange-Correlation Dependence
S. Bhattacharya, J. Li, W. Yang, and Y. Kanai
J. Phys. Chem. A, 128, 6072 (2024) - Rodney J. Bartlett Festschrift issue
Efficient Exact Exchange using Wannier Functions and Other Related Developments in Planewave-Pseudopotential Implementation of RT-TDDFT
C. Shepard, R. Zhou, T. E. Carney, J. Bost, Y. Yao, Y. Kanai
J. Chem. Phys. 161, 024111 (2024)
Roadmap on Methods and Software for Electronic Structure based Simulaitons in Chemistry and Materials
V. Blum, R. Asahi, J. Autschbach, C. Bannwarth, H. B. Schlegel, G. Bihlmayer, S. Blugel, L. A. Burns, T. D. Crawford, W. Dawson, W. A. de Jong, C. Draxl, C. Filippi, L. Genovese, P. Giannozzi, N. Govind, S. Hammes-Schiffer, J. R. Hammond, B. Hourahine, A. Jain, Y. Kanai, P. R. C. Kent, A. H. Larsen, S. Lehtola, X. Li, R. Lindh, N. Makri, S. Maeda, J. Moussa, T. Nakajima, J. A. Nash, M. J. T. Oliveir, P. D. Patel, G. Pizzi, G. Pourtois, B. P. Pritchard, E. Rabani, M. Reiher, L. Reining, X. Ren, M. Rossi, N. Seriani, L. V. Slipchenko, A. J. W. Thom, E. F. Valeev, B. Van Troeye, L. Visscher, V. Vlcek, H. Werner, D. B. Williams-Young, T. L. Windus
Electronic Structure, 6, 042501 (2024)
Real-Time TDDFT for Simulating Nonequilibrium Electron Dynamics
J. Xu, T. E. Carney, R. Zhou, C. Shepard, Y. Kanai
J. Am. Chem. Soc. 146, 5011 (2024) - Invited Perspective
Theory of Moment Propagation for Quantum Dynamics in Single-Particle Description
N. Boyer, C. Shepard, R. Zhou, J. Xu, Y. Kanai
J. Chem. Phys. 160, 064113 (2024)
Coordination of Copper Within a Crystalline Carbon Nitride and its Catalytic Reduction of CO2
M. Pauly, E. White, M. Deegbey, E. A. Fosu, L. Keller, S. McGuigan, G. Dianat, E. Gabilondo, J. C. Wong, C. G. E. Murphey, B. Shang, H. Wang, J. F. Cahoon, R. Sampaio, Y. Kanai, G. Parsons, E. Jakubikova, P. A. Maggard
Dalton Transactions, 53, 6779 (2024)
First-Principles Approach for Coupled Quantum Dynamics of Electrons and Protons in Heterogeneous Systems
J. Xu, R. Zhou, V. Blum, T. E. Li, S. Hammes-Schiffer, Y. Kanai
Phys. Rev. Lett. 131, 238002 (2023) Editors' Suggestion
Ion Type Dependence of DNA Electronic Excitation in Water under Proton, Alpha-particle, and Carbon Ion Irradiation: A First-Principles Simulation Study
C. Shepard and Y. Kanai
J. Phys. Chem. B, 127, 10700 (2023)
Molecular Control of Floquet Topological Phase in Non-adiabatic Thouless Pumping
R. Zhou and Y. Kanai
J. Phys. Chem. Lett. 14, 8205 (2023)
Structure and electronic tunability of acene alkylamine based layered hybrid organic-inorganic perovskites from first principles
R. Song, C. Liu, Y. Kanai, D. B. Mitzi, V. Blum
Phys. Rev. Materials, 7, 084601 (2023)
Spin-orbit-coupling-induced band splitting in two-dimensional hybrid organic-inorganic perovskites: Importance of Organic Cations
S. Bhattacharya and Y. Kanai
Phys. Rev. Materials, 7, 055001 (2023)
Electronic Excitation Response of DNA to High-Energy Proton Radiation in Water
C. Shepard, D. C. Yost, Y. Kanai
Phys. Rev. Lett. 130, 118401 (2023) Editors' Suggestion and Featured in Physics magazine
Quantum Confinement and Decoherence Effect on Excited Electron Transfer at Semiconductor-Molecule Interface: A First-Principles Dynamics Study
J.C. Wong and Y. Kanai
J. Phys. Chem. C, 127, 531 (2023)
Electron dynamics in extended systems within real-time time-dependent density-functional theory
J.A. Kononov., C-W. Lee, T. P. dos Santos, B. Robinson, Y. Yao, Y. Yao, X. Andrade, A. D. Baczewski, E. Constantinescu, A. A. Correa, Y. Kanai, N. Modine, A. Schleife
Nuclear-Electronic Orbital Approach to Quantization of Protons in Periodic Electronic Structure Calculations
J.Xu, R. Zhou, Z. Tao, C. Malbon, V. Blum, S. Hammes-Schiffer, Y. Kanai
J. Chem. Phys. 156, 224111 (2022)
All-electron BSE@GW method for K-edge Core Electron Excitation Energies
Y.Yao, D. Golze, P. RInke, V. Blum, Y. Kanai
J. Chem. Theor. Comp. 18, 1569 (2022)
Nonlinear Electronic Excitation in Water under Proton Irradiation : A First Principles Study
C. Shepard and Y. Kanai
Physical Chemistry Chemical Physics, 24, 5598 (2022)
First-Principles Dynamics Study of Excited Hole Relaxation in DNA
J.C. Wong and Y. Kanai
First-Principles Demonstration of Nonadiabatic Thouless Pumping of Electrons in a Molecular System
R. Zhou, D. C. Yost, Y. Kanai
J. Phys. Chem. Lett. 12, 4496 (2021)
All-electron real-time and imaginary-time time-dependent density functional theory within a numeric atom-centered basis function framework
J. Hekele, Y. Yao, Y. Kanai, V. Blum, P. Kratzer
J. Chem. Phys. 155, 154801 (2021)
Simulating Electronic Excitation and Dynamics with Real-time Propagation Approach to TDDFT within Plane-wave Pseudopotential Formulation
C. Shepard, R. Zhou, D. C. Yost, Y. Yao, Y. Kanai
J. Chem. Phys. 155, 100901 (2021) - Invited Perspective
Nuclear Quantum Effect and Its Temperature Dependence in Liquid Water from Random Phase Approximation via Artificial Neural Network
Y. Yao and Y. Kanai
J. Phys. Chem. Lett. 12, 6354 (2021)
Dynamical Transition Orbitals: A Particle-Hole Description in Real-time TDDFT Dynamics
R. Zhou and Y. Kanai
J. Chem. Phys. 154, 054107 (2021)
Temperature Dependence of Nuclear Quantum Effects on Liquid Water via Artificial Neural Network Model based on SCAN meta-GGA Functional
Y. Yao and Y. Kanai
J. Chem. Phys. 153, 044114 (2020)
All-electron Ab Initio Bethe-Salpeter Equation Approach to Neutral Excitations in Molecules with Numeric Atom-Centered Orbitals
C. Liu, J. Kloppernburg, Y. Yao, X. Ren, H. Appel, Y. Kanai, V. Blum
J. Chem. Phys. 152, 044105 (2020)
First-Principles Modeling of Electronic Stopping in Complex Matter under Ion Irradiation
D. C. Yost, Y. Yao, Y. Kanai
J. Phys. Chem. Lett. 11, 229 (2020) - Invited Perspective
Enabling Aqueous NiO Photocathodes by Passivating Surface Sites that Facilitate Proton-Coupled Charge Transfer
A. Taggart, J. Evans, L. Li, K. Lee, J. Dempsey, Y. Kanai, J. Cahoon
ACS Applied Energy Material, 3, 10702 (2020)
K-shell Core Electronic Excitation in Electronic Stopping of Protons in Water from First Principles
Y. Yao, D. Yost, Y. Kanai
Phys. Rev. Lett., 123, 066401 (2019)
Excitation energy-dependent photocurrent switching in a single-molecule photodiode
B. Shan, A. Nayak, O. F. Williams, D. Yost, N. F. Polizzi, Y. Liu, N. Zhou, Y. Kanai, A. Moran, M. J. Therien, T. J. Meyer
Proc. Natl. Acad. Sci., 116, 16198 (2019)
Propagation of Maximally Localized Wannier Functions in Real-Time TDDFT
D.Yost, Y. Yao, Y. Kanai
J. Chem. Phys., 150, 194113 (2019)
Modeling Electron Injection at Semiconductor-Molecule Interfaces using First-Principles Dynamics Simulation: Effects of Nonadiabatic Coupling, Self-Energy, and Surface Models
L. Li and Y. Kanai
J. Phys. Chem. C, 123, 13295 (2019)
Electronic Excitation Dynamics in DNA under Proton and Alpha-particle Irradiation
D. Yost and Y. Kanai
J. Am. Chem. Soc., 141, 5241 (2019)
Size Dependence and Role of Decoherence in Hot Electron Relaxation within Fluorinated Silicon Quantum Dots: A First-Principles Study
J. C. Wong, L Li, Y. Kanai
J. Phys. Chem. C, 122, 29526 (2018)
Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites
C. Liu, W. Huhn, K. Du, A. Vazquez-Mayagoitia, D. Dirkes, W. You, Y. Kanai, D. B. Mitzi, V. Blum
Phys. Rev. Lett., 121, 146401 (2018)
Modeling Plasmon-Induced Hot-Carrier Transfer
L. Li and Y. Kanai
Chem 4, 937 (2018) - Invited Commentary
Dependence of Hot Electron Transfer on Surface Coverage and Adsorbate Species at Semiconductor-Molecule Interfaces
L. Li and Y. Kanai
Phys. Chem. Chem. Phys. 20, 12986 (2018)
Free Energy Profile of NaCl in Water: First-Principles Molecular Dynamics with SCAN and wB97X-V Exchange-Correlation Functionals
Y. Yao and Y. Kanai
J. Chem. Theor. Comp. 14, 884 (2018)
Examining Real-time TDDFT Non-equilibrium Simulation for the Calculation of Electronic Stopping Power
D.Yost, Y. Yao, and Y. Kanai
Phys. Rev. B, 96, 115134 (2017)
Plane-wave Pseudopotential Implementation and Performance of SCAN meta-GGA Exchange-Correlation Functional for Extended Systems
Y. Yao and Y. Kanai
J. Chem. Phys. 146, 224105 (2017)
Examining the Effects of Exchange-Correlation Approximations in First-Principles Dynamics Simulation of Interfacial Charge Transfer
L. Li., J. C. Wong, and Y. Kanai
J. Chem. Theor. Comp. 13, 2634 (2017)
Electronic Excitation Dynamics in Liquid Water under Proton Irradiation
K. G. Reeves and Y. Kanai
Scientific Reports, 7, 40379 (2017)
Diffusion Quantum Monte Carlo Study of Martensitic Phase Transition Energetics: The Case of Phosphorene
K. G. Reeves, Y. Yao, and Y. Kanai
J. Chem. Phys., 145, 124705 (2016)
Electronic Stopping Power for Protons and Alpha-particles from First Principles Electron Dynamics: The case of silicon carbide
D. C. Yost and Y. Kanai
Phys. Rev. B, 94, 115107 (2016)
Electronic Stopping Power in Liquid Water for Protons and Alpha-particles from First Principles
K.G. Reeves, Y. Yao, Y. Kanai
Phys. Rev. B (Rapid Comm.), 94, 041108(R) (2016)
Excited Electron Dynamics at Semiconductor-Molecule Type-II Heterojunction Interface: First-Principles Dynamics Simulation
L. Li, Y. Kanai
J. Phys. Chem. Lett. 7, 1495 (2016)
Passivation of Nickel Vacancy Defects in Nickel Oxide Solar Cells by Targeted Atomic Deposition of Boron
F. Cory, S. McCullough, L. Li, C. Donley, Y. Kanai, J. Cahoon
J. Phys. Chem. C, 120, 16568 (2016)
Site-Selective Passivation of Defects in NiO Solar Photocathodes by Targeted Atomic Deposition
F. Cory, S. McCullough, E. Oh, L. Li, C. Mercado, B. Farnum, W. Li, C. Donley, W. You, A. Nozik, J. McBride, T. Meyer, Y. Kanai, J. Cahoon
ACS Applied Materials and Interfaces, 8, 4754 (2016)
Communication: Modeling of Concentration Dependent Water Diffusivity in Ionic Solutions: Role of Intermolecular Charge Transfer
Y. Yao, M. L. Berkowitz, Y. Kanai
J. Chem. Phys. (Comm.) 143, 241101 (2015)
Role of Surface Termination on Hot Electron Relaxation in Silicon Quantum Dots: A First Principles Dynamics Simulation Study
K. Reeves, A. Schleife, A. A. Correa, Y. Kanai
Antiferromagnetic Structures and Electronic Energy Levels at Reconstructed NiO(111) Surfaces: A DFT+U Study
L. Li and Y. Kanai
Phys. Rev. B, 91, 235304 (2015)
Accurate Atomistic First-Principles Calculations of Electronic Stopping
A. Schleife, Y. Kanai, A. Correa
Phys. Rev. B, 91, 014306 (2015)
Importance of Excitonic Effect in Charge Separation at Quantum-Dot/Organic Interface: First-Principles Many-Body Calculations
D. Lee, J. DuBois, Y. Kanai
Reptation Quantum Monte Carlo Calculation of Charge Transfer: The Na-Cl Dimer
Y. Yao and Y. Kanai
Chem. Phys. Lett., 618, 236 (2015) - Frontiers Article
Quantum Dynamics Simulation of Electrons in Materials on High-Performance Computers
A. Schleife, E. Draeger, V. Anisimov, A. Correa, Y. Kanai
Electronic and Optical Properties of Polypyridylruthenium Derivatized Polystyrenes: Multi-level Computational Analysis of Metallo-Polymeric Chromophore Assemblies
Z. Watson, S. Keinan, Y. Kanai
Phys. Chem. Chem. Phys. 17, 1776 (2015)
Scaling and Spatial Analysis of Dielectric Response in Cadmium Selenide Nanowires
Y. Kanai and G. Cicero
Phys. Rev. B, 90, 165417 (2014)
Exploring the Potential of Fulvalene Dimetals as Platforms for Molecular Solar Thermal Energy Storage: Computations, Syntheses, Structures, Kinetics, and Catalysis
K. Borjesson, D. Coso, V. Gray, J. C. Grossman, J. Guan, C. B. Harris, N. Hertkorn, Z. Hou, Y. Kanai, D. Lee, J. P. Lomont, A. Majumdar, S. K. Meier, S. C. Nguyen, R. A. Segalman, V. Srinivasan, W. B. Tolman, N. Vinokurov, K. P. C. Vollhardt, T. W. Weidman
Chemistry: A European Journal, 20, 1 (2014)
Role of Charge Transfer in Water Diffusivity in Aqueous Ionic Solutions
Y. Yao, Y. Kanai, M. L. Berkowitz
J. Phys. Chem. Lett., 5, 2711 (2014)
Theoretical Oxidation State Analysis of Ru-(Bpy)3: Influence of Water Solvation and Hubbard Correction in First-Principles Calculations
K. G. Reeves and Y. Kanai
J. Chem. Phys., 141, 024305 (2014)
Modeling Time-Coincident Ultrafast Electron Transfer and Solvation Processes at Molecule-Semiconductor Interfaces
L. Li, P. Giokas, Y. Kanai, A. Moran
J. Chem. Phys., 140, 234109 (2014)
Dependence of Water Dynamics on Molecular Adsorbates near Hydrophobic Surfaces: First-Principles Molecular Dynamics Study
D. Lee, E. Schwegler, Y. Kanai
J. Phys. Chem. C, 118, 8508 (2014)
Atom Transfer Radical Polymerization and Photophysical Properties of Polypyridylruthenium Derivatized Polystyrenes
Z. Fang, A. Ito, S. Keinan, Z. Chen, Z. Watson, J. Rochette, Y. Kanai, D. Taylor, K. S. Schanze, T. J. Meyer
Inorganic Chemistry, 52, 8511 (2013)
Role of Four-fold Coordinated Titanium and Quantum Confinement in CO2 Reduction at Titania Surface
D. Lee and Y. Kanai
J. Am. Chem. Soc. (Comm.) , 134, 20266 (2012)
Plane-wave Pseudopotential Implementation of Explicit Integrators for Time-Dependent Kohn-Sham Equations in Large Scale Simulations
A.Schleife, E. Draeger, Y. Kanai, A. Correa
J. Chem. Phys. 137, 22A546 (2012) (Special Topic Issue: Nonadiabatic Dynamics)
Biomimetic Carbon Nanotube for Catalytic CO2 Hydrolysis: First Principles Investigation on Role of Oxidation State and Metal Substitution in Porphyrin
D. Lee and Y. Kanai
J. Phys. Chem. Lett., 3, 1369 (2012)
X-ray Transient Absorption and Picosecond IR Spectroscopy of (Fulvalene)tetracarbonyldiruthenium on Photoexcitation
M. R. Harpham, S. C. Nguyen, Z. Hou, J. C. Grossman, C. B. Harris, M. W. Mara, A. B. Stickrath, Y. Kanai, A. M. Kolpak, D. Lee, D. Liu, J. P. Lomont, K. Moth-Poulsen, N. Vinokuro, L. X. Chen, K. P. C. Vollhardt
Angew. Chem. Int. Ed., 51, 7692 (2012)
Cooperative Chiral Adsorption of Styrene Molecules on the Si(001)-c(2x4) Surface: First Principles Investigation of Reaction Mechanisms
N.Takeuchi and Y. Kanai
J. Phys. Chem. C, 115, 14213 (2011)
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
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
Insights on Interfacial Charge Transfer across P3HT/Fullerene Photovoltaic Heterojunction from Ab Initio Calculations
Y. Kanai and J. C. Grossman
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)