Spin-orbit-coupling-induced band splitting in two-dimensional hybrid organic-inorganic perovskites: Importance of Organic Cations

  1. S. Bhattacharya and Y. Kanai

Phys. Rev. Materials, 7, 055001 (2023)

Electronic Excitation Response of DNA to High-Energy Proton Radiation in Water

  1. C. Shepard, D. C. Yost, Y. Kanai

Phys. Rev. Lett. 130, 118401 (2023)

Quantum Confinement and Decoherence Effect on Excited Electron Transfer at Semiconductor-Molecule Interface: A First-Principles Dynamics Study

  1. 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

  1. 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

MRS Comm. 12, 1002 (2022)

Nuclear-Electronic Orbital Approach to Quantization of Protons in Periodic Electronic Structure Calculations

  1. 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

  1. 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

ChemPhysChem, 23, 92 (2022)

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 (Invited Perspective)

C. Shepard, R. Zhou, D. C. Yost, Y. Yao, Y. Kanai

J. Chem. Phys. 155, 100901 (2021)

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

  1. 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

  1. 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)

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

  1. 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

  1. 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. Li, 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 (invited commentary)

  1. L.Li and Y. Kanai

Chem 4, 937 (2018)

Dependence of Hot Electron Transfer on Surface Coverage and Adsorbate Species at Semiconductor-Molecule Interfaces

  1. 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

  1. 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

  1. 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

  1. 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

Nano Lett., 15, 6429 (2015)

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

Nano Lett., 14, 6884 (2014)


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

Computing in Science and Engineering, 16, 54 (2014) - Special Topic Issue on Advances in Leadership Computing 


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

  1. 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

  1. 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

  1. 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

  1. 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 

  1. 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

  1. 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

  1. 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

  1. 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

  1. 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

  1. N.Takeuchi, Y. Kanai, and A. Selloni

  2. 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)