ESM / ESM-RISM Related Papers

This page lists research papers by our group and others that use the ESM method or the 3D/ESM-RISM method.

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2024

• Efficient and stable self-powered PbSe photodetectors via doping-induced asymmetric Cr electrodes modulation of surface work function
  Zhenyu Huan, Quanjiang Lv, Mingyang Yu, Rongfan Li, Zhi Huang, Guiwu Liu, Guanjun Qiao, Junlin Liu
  Sensors and Actuators A: Physical 370, 115254-1-11 (2024)

• Chemically Tailored Semiconductor Moiré Superlattices of Janus Heterobilayers
  Wenjin Zhang, Zheng Liu, Hiroshi Nakajo, Soma Aoki, Haonan Wang, Yanlin Wang, Yanlin Gao, Mina Maruyama, Takuto Kawakami, Yasuyuki Makino, Masahiko Kaneda, Tongmin Chen, Kohei Aso, Tomoya Ogawa, Takahiko Endo, Yusuke Nakanishi, Kenji Watanabe, Takashi Taniguchi, Yoshifumi Oshima, Yukiko Yamada-Takamura, Mikito Koshino, Susumu Okada, Kazunari Matsuda, Toshiaki Kato, and Yasumitsu Miyata
  Small Structures , 2300514-1-8 (2024)

• Ether Molecule Decomposition on MgM2O4 (M = Mn, Fe, Co) Spinel Surface: A First-principles Study
  Tomoaki KANEKO, Yui FUJIHARA, Toshihiko MANDAI, Hiroaki KOBAYASHI, and Keitaro SODEYAMA
  Electrochemistry 92, 027003-1-6 (2024)

• Structural modulation of bilayer graphene under an external electric field and carrier doping
  Nadia Sultana, Yanlin Gao, Mina Maruyama and Susumu Okada
  Applied Physics Express 17, 035001-1-4 (2024)

• Harvesting surface charges on metals for energy-efficient CO2 capture: A first-principles investigation
  Tanay Sahu, Paul G. O'Brien, Kulbir Kaur Ghuman
  Sustainable Materials and Technologies 39, e00843-1-14 (2024)

• Quasi-Periodic Growth of One-Dimensional Copper Boride on Cu(110)
  Yuki Tsujikawa, Xiaoni Zhang, Kazuki Yamaguchi, Masahiro Haze, Takeru Nakashima, Arpita Varadwaj, Yusuke Sato, Masafumi Horio, Yukio Hasegawa, Fumio Komori, Masaki Oshikawa, Masato Kotsugi, Yasunobu Ando, Takahiro Kondo, and Iwao Matsuda
  Nano Letters 24, 1160-1167 (2024)

• A Study on the Role of Electric Field in Low-Temperature Plasma Catalytic Ammonia Synthesis via Integrated Density Functional Theory and Microkinetic Modeling
  Ketong Shao and Ali Mesbah
  JACS Au 4, 525-544 (2024)

• Effect of fluorine substitution on the electronic states and conductance of CuPc on Cu(100)
  H. Okuyama, S. Kuwayama, S. Hatta, T. Aruga, Y. Hamamoto, T. Shimada, I. Hamada, Y. Morikawa
  Applied Surface Science 643, 158700-1-7 (2024)

• Understanding electronic structure tunability by metal dopants for promoting MgB2 hydrogenation
  H. M. Lefcochilos-Fogelquist, L. F. Wan, A. J. E. Rowberg, S. Kang, V. Stavila, L. E. Klebanoff, M. D. Allendorf, B. C. Wood
  Journal of Applied Physics 135, 025003-1-11 (2024)

2023

• First-principles study of water adsorption monolayer on Pt(111): Adsorption energy and second-order nonlinear susceptibility
  Jun Haruyama, Toshiki Sugimoto, and Osamu Sugino
  Physical Review Materials 7, 115803-1-11 (2023)

• Electrically gated molecular thermal switch
  MAN LI, HUAN WU, ERIN M. AVERY, ZIHAO QIN, DOMINIC P. GORONZY, HUU DUY NGUYEN, TIANHAN LIU, PAUL S. WEISS, AND YONGJIE HU
  Science 382, 585-589 (2023)

• Electrocatalytic Mechanisms for an Oxygen Evolution Reaction at a Rhombohedral Boron Monosulfide Electrode/Alkaline Medium Interface
  Satoshi Hagiwara, Fumiaki Kuroda, Takahiro Kondo, and Minoru Otani
  ACS Applied Materials & Interfaces 15, 50174-50184 (2023) [RISM]

• A Combined Reaction Path Search and Hybrid Solvation Method for the Systematic Exploration of Elementary Reactions at the Solid–Liquid Interface
  Taisuke Hasegawa, Satoshi Hagiwara, Minoru Otani, and Satoshi Maeda
  Journal of Physical Chemistry Letters 14, 8796-8804 (2023) [RISM]

• Reduction of copper oxides by carbon monoxide at an applied potential
  Nadezhda V. Dokhlikova, Andrey K. Gatin, Sergey Yu. Sarvadii, Sergey A. Ozerin, Vasiliy A. Kharitonov, Boris R. Shub, Maxim V. Grishin and Sergey V. Doronin
  New Journal of Chemistry 47, 17481-17490 (2023)

• Structure and Electronic State of Boron Atomic Chains on a Noble Metal (111) Surface
  Yuki Tsujikawa, Xiaoni Zhang, Masafumi Horio, Fumio Komori, Takeru Nakashima, Yasunobu Ando, Takahiro Kondo, Iwao Matsuda
  e-Journal of Surface Science and Nanotechnology 22, 1-8(2023)

• Oxygen Reduction Reaction on Single-Atom Catalysts From Density Functional Theory Calculations Combined with an Implicit Solvation Model
  Azim Fitri Zainul Abidin and Ikutaro Hamada
  Journal of Physical Chemistry C127, 123623-13631 (2023) [RISM]

• Energetics and electronic structure of bilayer Janus WSSe
  Yanlin Gao and Susumu Okada
  Applied Physics Express 16, 075004-1-5 (2023)

• Electronic structure of graphene thin films under a perpendicular electric field
  Nadia Sultana, Mina Maruyama, Yanlin Gao and Susumu Okada
  Japanese Journal of Applied Physics 62, 075001-1-8 (2023)

• Electrochemical Reduction of CO2 via Single-Atom Catalysts Supported on α-In2Se3
  Yun Yang, Shixi Liu, and Gang Fu
  Journal of Chemical Physics Letters 14, 6110-6118 (2023) [RISM]

• Gate-Induced Trans-Dimensionality of Carrier Distribution in Bilayer Lateral Heterosheet of MoS2 and WS2 for Semiconductor Devices with Tunable Functionality
  Mina Maruyama, Nanami Ichinose, Yanlin Gao, Zheng Liu, Ryo Kitaura, and Susumu Okada
  ACS Applied Nano Materials 6, 5434-5439 (2023)

• Multilayer In-Plane Heterostructures Based on Transition Metal Dichalcogenides for Advanced Electronics
  Hiroto Ogura, Seiya Kawasaki, Zheng Liu, Takahiko Endo, Mina Maruyama, Yanlin Gao, Yusuke Nakanishi, Hong En Lim, Kazuhiro Yanagi, Toshifumi Irisawa, Keiji Ueno, Susumu Okada, Kosuke Nagashio, and Yasumitsu Miyata
  ACS Nano 17, 6545-6554 (2023)

• The quantitative study of methane adsorption on the Pt(997) step surface as the initial process for reforming reactions
  Young Hyun Choi, Septia Eka Marsha Putra, Yuichiro Shiozawa, Shunsuke Tanaka, Kozo Mukai, Ikutaro Hamada, Yoshitada Morikawa, Jun Yoshinobu
  Surface Science 732, 122284-1-8 (2023)

• Amorphous CoFeB nanosheets with plasmon-regulated dynamic active sites for electrocatalytic water oxidation
  Huayu Chen, Junxiang Chen, He He, Xin Chen, Chunguang Jia, Da Chen, Junhui Liang, Dandan Yu, Xin Yao, Laishun Qin, Yuexiang Huang, Zhenhai Wen
  Applied Catalysis B: Environmental 323, 122187-1-10 (2023)

• First-principles study of the reconstruction of MgM2O4 (M = Mn, Fe, Co) spinel surface
  Tomoaki Kaneko, Yui Fujihara, Hiroaki Kobayashi, Keitaro Sodeyama
  Applied Surface Science 613, 156065-1-6 (2023)

• First-Principles Investigation of Charged Germagraphene as a Cathode Material for Dual-Carbon Batteries
  Burcu Yilmaz, Minoru Otani, Tatsumi Ishihara, Taner Akbay
  ChemSusChem 16, e202201639-1-9 (2023)

• Electron Transport through Nanoconfined Ferrocene Solution: Density Functional Theory─Nonequilibrium Green Function Approach
  Ji Il Choi, Christopher Johnson, Nadezda Fomina, Armin Darvish, Christoph Lang, Young Shik Shin*, Han Seul Kim*, and Seung Soon Jang
  Journal of Physical Chemistry C 127, 2666-2674 (2023)

• Surface Engineering of Copper Catalyst through CO* Adsorbate
  Henry Yu, Stephen E. Weitzner, Joel B. Varley, Brandon C. Wood, and Sneha A. Akhade
  Journal of Physical Chemistry C 127, 1789-1797 (2023) [RISM]

• Coverage-Dependent Modulation of Charge Density at the Interface between Ag(001) and Ruthenium Phthalocyanine
  Giuseppe Mattioli, Giorgio Contini, Fabio Ronci, Roberto Flammini, Federico Frezza, Rosanna Larciprete, Venanzio Raglione, Paola Alippi, Francesco Filippone, Aldo Amore Bonapasta, Gloria Zanotti, Bertrand Kierren, Luc Moreau, Thomas Pierron, Yannick Fagot-Revurat, and Stefano Colonna
  Journal of Physical Chemistry C 127, 3316-3329 (2023)

• Persistent spin helix on a diamond surface
  Hana Pratiwi Kadarisman, Naoya Yamaguchi, and Fumiyuki Ishii
  Applied Physics Express 16, 023001-1-4 (2023)

• Metal-free carbon semi-tubes for oxygen reduction electrocatalysis
  Menghui Chen, Junxiang Chen, Chunguang Jia, Jin Luo, Zhili Yang, Joey Chung-Yen Jung, Jiujun Zhang, Shengli Chen, Shiming Zhang
  Cell Reports Physical Science 4, 101204-1-14 (2023)

• Fundamentals of energy storage from first principles simulations: Challenges and opportunities
  Piotr M. Kowalski, Thomas Bornhake, Oskar Cheong, Noah Dohrmann, Andre Luiz Koch Liston, Shannon Kimberly Potts, Alison Shad, Rebekka Tesch, and Yin-Ying Ting
  Frontiers in Energy Research 10, 1096190-1-14 (2023) [RISM]

• Interplay between exchange-split Dirac and Rashba-type surface states at the MnBi₂Te₄/BiTeI interface
  N. L. Zaitsev, I. P. Rusinov, T. V. Menshchikova, and E. V. Chulkov
  Physical Review B 107, 045402-1-9 (2023)

• Formation of a one-dimensional hole channel in MoS2 by structural corrugation
  Yanlin Gao, Haruna Nakajima, Mina Maruyama, Takashi Taniguchi, Kenji Watanabe, Ryo Kitaura, and Susumu Okada
  Japanese Journal of Applied Physics 62, 015001-1-4 (2023)

2022

• Oxygen Evolution Reaction Electrocatalysis on Cobalt(oxy)hydroxide: Role of Fe Impurities
  Kalishankar Bhattacharyya and Alexander A. Auer
  Journal of Physical Chemistry C 126, 18623-18635 (2022)

• Structural and electronic evidence of boron atomic chains
  Yuki Tsujikawa, Masafumi Horio, Xiaoni Zhang, Tomoaki Senoo, Takeru Nakashima, Yasunobu Ando, Taisuke Ozaki, Izumi Mochizuki, Ken Wada, Toshio Hyodo, Takushi Iimori, Fumio Komori, Takahiro Kondo, and Iwao Matsuda
  Physical Review B 106, 205406-1-9 (2022)

• On-surface synthesis of hydroxy-functionalized graphene nanoribbons through deprotection of methylenedioxy groups
  Manabu Ohtomo, Hironobu Hayashi, Akitoshi Shiotari, Mayu Kawamura, Ryunosuke Hayashi, Hideyuki Jippo, Junichi Yamaguchi, Mari Ohfuchi, Naoki Aratani, Yoshiaki Sugimoto, Hiroko Yamada and Shintaro Sato
  Naonoscale Advances 4, 4871-4879 (2022)

• Carbon dioxide adsorption and conversion to methane and ethane on hydrogen boride sheets
  Taiga Goto, Shin-ichi Ito, Satish Laxman Shinde, Ryota Ishibiki, Yasuyuki Hikita, Iwao Matsuda, Ikutaro Hamada, Hideo Hosono and Takahiro Kondo
  Communications Chemistry 5, 118-1-10 (2022)

• Electronic and Spin Structure of Topological Surface States in MnBi4Te7 and MnBi6Te10 and Their Modification by an Applied Electric Field
  A. M. Shikin, N. L. Zaitsev, A. V. Tarasov, T. P. Makarova, D. A. Glazkova, D. A. Estyunin and I. I. Klimovskikh
  JETP Letters 116, 556-566 (2022)

• Towards the Growth of Hexagonal Boron Nitride on Ge(001)/Si Substrates by Chemical Vapor Deposition
  Max Franck, Jaroslaw Dabrowski, Markus Andreas Schubert, Christian Wenger and Mindaugas Lukosius
  Nanomaterials 12, 3260-1-12 (2022)

• Comparative density functional theory study for predicting oxygen reduction activity of single-atom catalyst
  Azim Fitri Zainul Abidin, Ikutaro Hamada
  Surface Science 724, 122144-1-9 (2022)

• Development of a dielectrically consistent reference interaction site model combined with the density functional theory for electrochemical interface simulations
  Satoshi Hagiwara, Satomichi Nishihara, Fumiaki Kuroda, and Minoru Otani
  Physical Review Materials 6, 093802-1-14 (2022)[RISM]

• Field induced electron emission from graphene nanostructures
  Yanlin Gao and Susumu Okada
  Nano Express 3, 034001-1-13 (2022)

• Reduced Scaling of Optimal Regional Orbital Localization via Sequential Exhaustion of the Single-Particle Space
  Guorong Weng, Mariya Romanova, Arsineh Apelian, Hanbin Song, and Vojtěch Vlček
  Journal of Chemical Theory and Computation 18, 4960-4972 (2022)

• A Hybrid Quantum–Classical Study of Ion Adsorption at the Copper Electrode
  John J. Karnes, Stephen E. Weitzner, Sneha A. Akhade, Sarah E. Baker, Eric B. Duoss, and Joel B. Varley
  Journal of Physical Chemistory C126, 12413-12423 (2022)[RISM]

• Density functional theory study of NO-H2O coadsorption on Cu(111)
  Thanh Ngoc Pham, Yuji Hamamoto, Kouji Inagaki, Ikutaro Hamada, and Yoshitada Morikawa
  Physical Review Materials6, 075801-1-13 (2022)

• Hybridization-Induced Image Potential States with Large Effective Mass in Lead Phthalocyanine Overlayers on Graphene
  Yuji Hamamoto, Hiroyuki Sawada, Sasfan Arman Wella, Kouji Inagaki, Ikutaro Hamada, and Yoshitada Morikawa
  Japanese Journal of Applied Physics 61, 075004-1-7 (2022)

• Hybridization-Induced Image Potential States with Large Effective Mass in Lead Phthalocyanine Overlayers on Graphene
  Yuji Hamamoto, Hiroyuki Sawada, Sasfan Arman Wella, Kouji Inagaki, Ikutaro Hamada, and Yoshitada Morikawa
  Journal of Physical Chemistry C 126, 10855-10862 (2022)

• Analysis of the behavior of Zn atoms with a Pb additive on the surface during Zn electrodeposition
  Yusuke Onabuta, Masahiro Kunimoto, Fumimasa Ono, Yasuhiro Fukunaka, Hiromi Nakai, Giovanni Zangari, Takayuki Homma
  Electrochemistry Communications 138, 107291-1-5 (2022)[RISM]

• Electronic properties of diamond nanowires under an external electric field
  Yanlin Gao, Susumu Okada
  Diamond and Related Materials 125, 109029-1-7 (2022)

• A New Pathway for CO2 Reduction Relying on the Self-Activation Mechanism of Boron-Doped Diamond Cathode
  Jinglun Du, Andrea Fiorani, Taichi Inagaki, Atsushi Otake, Michio Murata, Miho Hatanaka, and Yasuaki Einaga
  JACS Au 2, 1375-1382 (2022)[RISM]

• Density functional calculations of atomic structure, charging effect, and static dielectric constant of two-dimensional systems based on B-splines
  Chung-Yuan Ren, Yia-Chung Chang
  JACS Au 2, 1375-1382 (2022)

• Density functional calculations of atomic structure, charging effect, and static dielectric constant of two-dimensional systems based on B-splines
  Chung-Yuan Ren, Yia-Chung Chang
  Physica E: Low-dimensional Systems and Naonostructures 140, 115203-1-10 (2022)

• Modulation of the Dirac Point Band Gap in the Antiferromagnetic Topological Insulator MnBi2Te4 due to the Surface Potential Gradient Change
  A. M. Shikin, D. A. Estyunin, N. L. Zaitsev, D. A. Glazkova, I. I. Klimovskikh, S. O. Fil’nov, A. G. Rybkin, K. A. Kokh, O. E. Tereshchenko, K. A. Zvezdin and A. K. Zvezdin
  Journal of Experimental and Theoretical Physics 134, 103-111 (2022)

• All carbon p-n border in bilayer graphene by the molecular orientation of intercalated corannulene
  Mina Maruyama and Susumu Okada
  Journal of Applied Physics 131, 134303-1-9 (2022)

• Clar’s Goblet on Graphene: Field-Modulated Charge Transfer in a Hydrocarbon Heterostructure
  Adam V. Bruce, Shuanglong Liu, James N. Fry, and Hai-Ping Cheng
  Journal of Physical Chemistory C 126, 5640-5648 (2022)

• Multiscale Simulation of Irregular Shape Evolution during the Initial Stage of Zn Electrodeposition on a Negative Electrode Surface
  Yusuke Onabuta, Masahiro Kunimoto, Songyi Wang, Yasuhiro Fukunaka, Hiromi Nakai, and Takayuki Homma
  Journal of Physical Chemistory C 126, 5224-5232 (2022)[RISM]

• Electrical Double Layer on the Pt(111) Electrode Modeled under Ultrahigh Vacuum Conditions
  Keita Okuda, Musa Alaydrus, Nagahiro Hoshi, Ikutaro Hamada, and Masashi Nakamura
  Journal of Physical Chemistory C 126, 4726-4732 (2022)

• A two-dimensional magnetic carbon allotrope of hexagonally arranged fused pentagons
  Mina Maruyama, Yanlin Gao, Nguyen Thanh Cuong and Susumu Okada
  Applied Physics Express 15, 035001-1-5 (2022)

• Electronic, adsorption, and hydration structures of water-contained Na-montmorillonite and Na-beidellite through the first-principles method combined with the classical solution theory
  S. Hagiwara, Y. Ando, Y. Goto, S. Shinoki, and M. Otani
  Physical Review Materials 6, 025001-1-9 (2022)[RISM]

• Compressive Stress and Charge Redistribution during CO Adsorption onto Pt
  D. Raciti, K. A. Schwarz, J. Vinson, and G. R. Stafford
  Journal of Physical Chemistry C , (2022)

• Relationship between Electric Double-Layer Structure of MXene Electrode and Its Surface Functional Groups
  T. Shimada, N. Takenaka, Y. Ando, M. Otani, M. Okubo, and A. Yamada
  Chemistry of Materials , (2022)[RISM]

• Interaction of water with nitrogen-doped graphene
  A. Fitri, Z. Abidin, and I. Hamada
  Physical Review B 105, 075416 (2022)

• Single-molecule magnet Mn12 on GaAs-supported graphene: Gate field effects from first principles
  S. Liu, M. Yazback, J. N. Fry, X.-G. Zhang, and H.-P. Cheng
  Physical Review B 105, 035401-1-11 (2022)

• PbSe sensitized with iodine and oxygen: a combined computational and experimental study
  J. Stanojev, S. Armakovic, B. Bajac, J. Matovic, and V. V. Srdic
  Journal of Alloys and Compounds 896, 163119-1-11 (2022)

• Electronic defect passivation of FASnI3 films by simultaneous Hydrogen-bonding and chlorine co-ordination for highly efficient and stable perovskite solar cells
  T. H. Chowdhury, R. Kaneko, T. Kaneko, K. Sodeyama, J.-J. Lee, and A. Islam
  Chemical Engineering Journal 431, 133745-1-7 (2022)

• Continuous Fermi level tuning of Nb-doped WSe2 under an external electric field
  K. Hisama, Y. Gao, M. Maruyama, R. Kitaura, and S. Okada
  Japanese Journal of Applied Physics 61, 015002-1-5 (2022)

• Stochastic many-body calculations of moiré states in twisted bilayer graphene at high pressures
  Mariya Romanova and Vojtěch Vlček
  NPJ Computational Materials 8, 11-1-10 (2022)

2021

• Evaluating the stability and activity of dilute Cu-based alloys for electrochemical CO2 reduction
  S. E. Weitzner, S. A. Akhade, A. R. Kashi, A. Qi, A. K. Buckley, Z. Huo, S. Ma, M. Biener, B. C. Wood, K. P. Kuhl, J. B. Verley, and J. Biener
  Journal of Chemical Physics 155, 114702 (2021)[RISM]

• Geometric structure and piezoelectric polarization of MoS2 nanoribbons under uniaxial strain
  M. Maruyama, Y. Gao, A. Yamanaka, and S. Okada
  FlatChem 29, 100289-1-8 (2021)

• Gold-like activity copper-like selectivity of heteroatomic transition metal carbides for electrocatalytic carbon dioxide reduction reaction
  M. Esmaeilirad, A. Baskin, A. Kondori, A. Sanz-Matias, J. Qian, B. Song, M. T. Saray, K. Kucuk, A. R. Belmonte, P. Navarro M. Delgado, J. Park, R. Azari, C. U. Segre, R. Shahbazian-Yassar, D. Prendergast, and M. Asadi
  Nature Communications 12, 5067-1-10 (2021)

• Electrolyte-Guided Design of Electroreductive CO Coupling on Copper Surfaces
  S. A. Akhade, B. S. Jayathilake, S. E. Weitzner, V. Eshelman, J. Hamilton, J. T. Feaster, D. W. Wakerley, L. Wang, S. Lamaison, D. U. Lee, C. Hahn, T. F. Jaramillo, E. B. Duoss, S. E. Baker, and J. B. Varley
  ACS Applied Energy Materials 4, 82011-8210 (2021)[RISM]

• Properties of the Pt(111)/electrolyte electrochemical interface studied with a hybrid DFT–solvation approach
  R. Tesch, P. M. Kowalski, and M. H. Eikerling
  Journal of Physics: Condensed Matter 33, 444004-1-14 (2021)[RISM]

• Chemical stability of hydrogen boride nanosheets in water
  K. I. M. Roja, N. T. Cuong, H. Nishino, R. Ishibiki, S. Ito, M. Miyauchi, Y. Fujimoto, S. Tominaka, S. Okada, H. Hosono, N. B. Arboleda Jr., T. Kondo, Y. Morikawa, and I. Hamada
  Communications Materials 2, 81-1-8 (2021)

• Sample-dependent Dirac-point gap in MnBi2Te4 and its response to applied surface charge: A combined photoemission and ab initio study
  A. M. Shikin, D. A. Estyunin, N. L. Zaitsev, D. Glazkova, I. I. Kimovskikh, S. O. Flinov, A. G. Rybkin, E. F. Schwier, S. Kumar, A. Kimura, N. Mamedov, Z. Aliev, M. B. Babanly, K. Kokh, O. E. Tereshchenko, M. M. Otrokov, E. V. Chulkov, K. A. Zvezdin, and A. K. Zvezdin
  Physical Review B 104, 115168-1-11 (2021)

• Theoretical study on adsorption and reaction of polymeric formic acid on the Cu(111) surface
  S. E. M. Putra, F. Muttaqien, Y. Hamamoto, K. Inagaki, A. Shiotari, J. Yoshinobu, Y. Morikawa, and I. Hamada
  Physical Review Materials 5, 075801-1-9 (2021)

• Dynamics of a charged Ne atom near graphene edges under a positive static electric field
  Y. Gao and S. Okada
  FlatChem 28, 100265-1-5 (2021)

• Probing the Effect of Surface Modification of MgO Filler on Charge Transport in Polyethylene/MgO Composites: From an Electronic Structure Viewpoint
  M. Sato, A. Kumada, K. Hidaka, and Y. Sekiguchi
  IEEE Transactions on Dielectrics and Electrical Insulation 28, 815-821 (2021)

• Bias-dependent diffusion of a H2O molecule on metal surfaces by the first-principles method under the grand-canonical ensemble
  S. Hagiwara, C. Hu, S. Nishihara, and M. Otani
  Physical Review Materials 5, 065001-1-9 (2021)

• Hydrogen absorption mechanism into iron in aqueous solution including metal cations by laser ablation tests and first-principles calculations
  T. Igarashi, K. Otani, C. Kato, M. Sakairi, Y. Togashi, K. Baba, and S. Takagi
  ISIJ International 61, 1085-1090 (2021)[RISM]

• Carrier redistribution in van der Waals nanostructures consisting of bilayer graphene and buckybowl: Implications for piezoelectric devices
  M. Maruyama and S. Okada
  ACS Applied Nano Materials 4, 3007-3012 (2021)

• First-principles calculation of the evaporation field and roll-up effect of M (M = Fe, Cu, Si, and Mn) on the Fe (001) and Fe step structure
  T. Ohnuma
  Microscopy and Microanalysis , 1-7 (2021)

• Study on the free corrosion potential at an interface between an Al electrode and an acidic aqueous NaCl solution through density functional theory combined with the reference interaction site model
  K. Kano, S. Hagiwara, T. Igarashi, and M. Otani
  Electrochemica Acta 377, 138121-1-10 (2021)[RISM]

• Carrier redistribution in van der Waals nanostructures consisting of bilayer graphene and buckybowl: Implications for piezoelectric devices
  Y. Gao and S. Okada
  Applied Physics Express 14, 03500-1-6 (2021)

• Carrier distribution control in bilayer graphene under a perpendicular electric field by interlayer stacking arrangements
  Y. Gao and S. Okada
  Applied Physics Express 14, 03500-1-6 (2021)

• Oxidative etching mechanism of the diamond (100) surface
  J. I. Enriquez, F. Muttaqien, M. Michiuchi, J. Inagaki, M. Geshi, I. Hamada, and Y. Morikawa
  Carbon 174, 36-51 (2021)

• Quantifying Uncertainties in Solvation Procedures for Modeling Aqueous Phase Reaction Mechanisms
  A. M. Maldonado, S. Hagiwara, T. H. Choi, F. Eckert, K. Schwarz, R. Sundararaman, M. Otani and J. A. Keith
  Jorunal of Physical Chemistry A 125, 154-164 (2021)[RISM]

• Resolving the Geometry/Charge Puzzle of the c(2×2)-Cl Cu(100) Electrode
  K. Schwarz, M. C. Groenenboom, T. P. Moffat, R. Sundararaman, and J. Vinson
  Jorunal of Physical Chemistry Letters 12, 440-446 (2021)

2020

• Intrapore energy barriers govern ion transport and selectivity of desalination membranes
  X. Zhou, Z. Wang, R. Epsztein, C. Zhan, W. Li, J. D. Fortner, T. A. Pham, J.-H. Kim, and M. Elimelech
  Science Advances 6, eabd9045-1-9 (2020)[RISM]

• Methanethiol SAMs induce reconstruction and formation of Cu+ on a Cu catalyst under electrochemical CO2 reduction
  G. Iijima, H. Yamaguchi, T. Inomata, H. Yoto, M. Ito, and H. Masuda
  ACS Catalysis 10, 15238-15249 (2020)[RISM]

• Anatomy of magnetic anisotropy and voltage-controlled magnetic anisotropy in metal oxide heterostructure from first principles
  I. Pardede, D. Yoshikawa, T. Kanagawa, N. Ikhsan, M. Obata, and T. Oda
  Crystals 10, 1118-1-17 (2020)

• Oxidative etching mechanism of the diamond (100) surface
  J. I. Enriquez, F. Muttaqien, M. Michiuchi, K. Inagaki, M. Geshi, I. Hamada, and Y. Morikawa
  Carbon 174, 36-51 (2020)

• Key role of chemistry versus bias in electrocatalytic oxygen evolution
  H. N. Nong, L. J. Falling, A. Bergmann, M. Klingenhof, H. P. Tran, C. Spöri, R. Mom, J. Timoshenko, G. Zichittella, A. Knop-Gericke, S. Piccinin, J. Pérez-Ramírez, B. R. Cuenya, R. Schlögl, P. Strasser, D. Teschner, and T. E. Jones
  Nature 587, 408-414 (2020)

• Manipulable Metal Catalyst for Nanographene Synthesis
  A. Shiotari, I. Hamada, T. Nakae, S. Mori, T. Okujima, H. Uno, H. Sakaguchi, Y. Hamamoto, Y. Morikawa, and Y. Sugimoto
  Nano Letters 20, 8339–8345 (2020)

• Carrier Distribution Control in van der Waals Heterostructures of MoS2 and WS2 by Field-Induced Band-Edge Engineering
  M. Maruyama, K. Nagashio, and S. Okada
  Physical Review Applied 14, 044028-1-8 (2020)

• Intercalation of lithium into graphite: Insights from first-principles simulations
  T. A. Pham, K. E. Kweon, A. Samanta, M. T. Ong, V. Lordi, and J. E. Pask
  The Journal of Physical Chemistry C 124, 21985-21992(2020)[RISM]

• Understanding cation selectivity in carbon nanopores with hybrid first-principles/continuum simulations: implications for water desalination and separation technologies
  C. Zhan, F. Aydin, E. Schwegler, A. Noy, and T. A. Pham
  ACS Applied Nano Materials 3, 9740-9748 (2020)[RISM]

• Identifying atomic-level correlation between geometric and electronic structure at a metal-organic interface
  H. Koshida, H. Okuyama, S. Hatta, T. Aruga, Y. Hamamoto, I. Hamada, and Y. Morikawa
  The Jornal of Chemocal Physical Chemistry C 124, 17696-17701 (2020)

• Unravelling the bindings between organic molecule and reducedgraphene oxide in aqueous environment
  J. Xia, Y. Zhu, X. Jin, and H. Wu
  Carbon 167, 345-350 (2020) [RISM]

• Capacitive versus pseudocapacitive storage in MXene
  Y. Ando, M. Okubo, A. Yamada, and M. Otani
  Advanced Functional Materials , 2000820-1-6 (2020) [RISM]

• Toward engineering of solution microenvironments for the CO2 reduction reaction: Unraveling pH and voltage effects from a combined density-functional-continuum theory
  S. E. Weitzner, S. A. Akhade, J. B. Varley, B. C. Wood, E. B. Duoss, S. E. Baker, and M. Otani
  The Journal of Physical Chemistry Letters 11, 4113−4118 (2020) [RISM]

• Influence of interlayer stacking on gate-induced carrier accumulation in bilayer MoS2
  M. Maruyama, K. Nagashio and S. Okada
  ACS Applied Electronic Materials 2, 1352-1357 (2020)

• Influence of interlayer stacking arrangements on carrier accumulation in bilayer graphene field effect transistors
  Y. Gao, M. Maruyama, and S. Okada
  Applied Physics Express 13, 065006-1-6 (2020)

• Structural effects on carrier doping in carbon nanotube thin-film transistors
  Y. Gao, and S. Okada
  Journal of Applied Physics 127, 134301-1-9 (2020)

• Modifications of magnetic anisotropy of Fe3Te2 by the electric field effect
  Y.-P. Wang, X.-Y. Chen, and M.-Q. Long
  Applied Physics Letters 116, 092404-1-5 (2020)

• Hydrogen at electrochemical interfaces
  O. Sugino
  Journal of the Physical Society of Japan 89, 051013-1-6 (2020)

• Ab initio simulations of interfaces between SAM-Modified Gold electrodes and n-type or p-type organic semiconductors based on the Benzothieno-Benzothiophene (BTBT) Architecture
  G. Mattioli, S. Mattiello, M. Sassi, and L. Beverina
  The Journal of Physical Chemistry C 124, 3601-3609 (2020)[RISM]

• Insight into trimeric formation of nitric oxide on Cu(111): A density functional theory study
  T. N. Pham, Y. Hamamoto, K. Inagaki, D. N. Son, I. Hamada, and Y. Morikawa
  J. Phys. Chem. C 124, 2968-2977 (2020).

2019

• Reversing interfacial catalysis of ambipolar WSe2 single crystal
  Z. Wang, H.-H. Wu, Q. Li, F. Besenbacher, Y. Li, X. C. Zeng, and M. Dong
  Advanced Science 7, 1901382-1-9 (2019)

• Oxidation induced polymerization of InP surface and implications for optoelectronic applications
  X. Zhang, T. Ogitsu, B. C. Wood, T. A. Pham, and S. Ptasinska
  The Journal of Physical Chemistry C 123, 30893-30902 (2019)

• Energetics and electronic structures of single walled carbon nanotubes encapsulated in boron nitride nanotubes
  K. Hisama, S. Chiashi, S. Maruyama, and S. Okada
  Applied Physics Express 13, 015004-1-4 (2019)

• Interface properties of the partially oxidized Pt(111) surface using hybrid DFT-solvation models
  V. M. Fernandez-Alvarez and M. H. Eikerling
  ACS Applied Materials & Interfaces 11, 43774-43780 (2019)[RISM]

• Specific ion effects at graphitic interfaces
  C. Zhan, M. R. Cerón, S. A. Hawks, M. Otani, B. C. Wood, T. A. Pham, M. Stadermann, and P. G. Campbell
  Nature Communications 10, 4858-1-8 (2019)[RISM]

• Effect of edge functionalization on bottom-up synthesis of nano-graphenes
  M. Ohtomo, H. Hayashi, K. Hayashi, H. Jippo. J. Zhu, R. Hayashi, J. Yamaguchi, M Ohfuchi, H. Yamada, and S. Sato
  ChemPhysChem 20, 1-8 (2019).

• Vacuum-level shift at Al/LiF/Alq3 interfaces: A first-principles study
  M. Kondo and T. Matsushita
  ACS Omega 4, 13426-13434 (2019)

• Energetics and electronic structures of borders between MoS2 and WS2
  H. Sawahata, S. Okada and M. Maruyama
  Japanese Journal of Applied Physics 58, 095002-1-4 (2019)

• First-principle investigation of the charge injection barriers of polyethylene and polytetrafluoroethylene oligomers
  X. Chen, A. Zhao, J. Li, J. Deng, G. Zhang, and X. Zhao
  Journal of Applied Physics 126, 035101-1-8 (2019)

• Dense charge accumulation in MXene with a hydrate-melt electrolyte
  K. Kim, Y. Ando, A. Sugahara, S. Ko, Y. Yamada, M. Otani, M. Okubo, and A. Yamada
  Chemistry of Materials 31, 5190-5196 (2019)[RISM]

• Reaction pathway of oxygen evolution on Pt(111) revealed through constant Fermi level molecular dynamics
  A, Bouzid, P. Gono, A. Pasquarello
  Journal of Catalysis 375, 135-139 (2019)[Constant-mu]

• Asymmetric carrier accumulation in van der Waals heterostructures of MoS2/WS2 under an external electric field
  M. Maruyama and S. Okada
  Applied Physics Express 12, 075008-1-5 (2019)

• Energetics and electronic structures of MoS2 nanoribbons
  H. Sawahata, S. Okada, and M. Maruyama
  Japanese. Journal of Applied Physics 58, 075002-1-5 (2019)

• Electronic structure of thin films of hydrocarbon molecules under an external electric field
  M. Matsubara and S. Okada
  Japanese Journal of Applied Physics 58, 075001-1-6 (2019)

• Catalyst-selective growth of single-orientation hexagonal boron nitride toward high-performance atomically thin electric barriers
  S. Wang, A. E. Dearle, M. Maruyama, Y. Ogawa, S. Okada, H. Hibino, and Y. Taniyasu
  Advanced Materials 31, 1900880-1-8 (2019)

• Charge-mediated cation deposition on metallic surfaces
  R. C. Longo, L. E. Camacho-Forero, and P. B. Balbuena
  Journal of Materrials Chemistry A 7, 8527 (2019)

• First-principles modeling of GaN(0001)/water interface: Effect of surface charging
  M. Sato , Y. Imazeki, K. Fujii , Y. Nakano, and M. Sugiyama
  The Journal of Chemical Physics 150, 154703-1-7 (2019)[RISM]

• Negative dielectric constant of water confined in nanosheets
  A. Sugahara, Y. Ando, S. Kajiyama, K. Yazawa, K. Gotoh, M. Otani, M. Okubo and A. Yamada
  Nature Communications 10, 850-1-7 (2019).[RISM]

• Energetics and formation mechanism of borders between hexagonal boron nitride and graphene
  H. Sawahata, A. Yamanaka, M. Maruyama, and S. Okada
  Applied Physical Express 11, 065201 (2019)

• Surface diffusion of Fe and Cu on Fe(001) under electric field Using first-principles calculations
  T. Ohnuma
  Microscopy and Microanalsys 25, 547-553 (2019)

• Formation of environmentally stable hole-doped graphene films with instantaneous and high-density carrier doping via a boron-based oxidant
  K. Kanahashi, N. Tanaka, Y. Shoji, M. Maruyama, I. Jeon, K. Kawahara, M. Ishihara, M. Hasegawa, H. Ohta, H. Ago, Y. Matsuo, S. Okada, T. Fukushima, and T. Takenobu
  npj 2D Materials and Application 3, 7-1-7 (2019)

• Ab Initio calculations of CUN@graphene (0001) nanostructures for electrocatalytic applications
  S. Piskunov, Y. F. Zhukovskii, M. N. Sokolov, and J. Kleperis
  Latvian Journal of Physics and Technical Science 55, 30-34 (2019)

• Confinement effect of sub-nanometer difference on melting point of ice-nanotubes measured by photoluminescence spectroscopy
  S. Chiashi, Y. Saito, T. Kato, S. Konabe, S. Okada, T. Yamamoto, and Y. Homma
  ACS Nano 13, 1177-1182 (2019)

• Site-dependence of relationships between photoluminescence and applied electric field in monolayer and bilayer molybdenum disulfide
  J. Nozaki, H. Nishidome, M. Maruyama, S. Okada, S. Kusaba, K. Tanaka, K. Ueno, Y. Yomogida, and K. Yanagi
  Japanese Journal of Applied Physics. 58, 015001-1-6 (2019)

• Spin dependent resonant electron tunneling through planar graphene barriers
  S. Liu, Y.-P. Wang, J. N. Fry, and H.-P. Cheng
  Carbon 144, 362-369 (2019)

2018

• Fermi level smearing effect in the perpendicular interface Fe/MgO magnetic anisotropy
  N. Ikhsan, I. Pardede, T. Kanagawa, D. Yoshikawa, and T. Oda
  The Science Repports of Kanazawa University 62, 37-49 (2018)

• Phosphorus adsorption on Fe(110): an ab initio comparative study of iron passivation by different adsorbates
  G. Fatti, P. Restuccia, C. Calandra, and M. C. Righi
  The Journal of Physical Chemistry C 122, 28105-28112 (2018)

• Energetics and electronic structure of triangular hexagonal boron nitride nanoflakes
  M. Maruyama and S. Okada
  Scientific Repports 8, 16657-1-10 (2018)

• Origins and implications of interfacial capacitance enhancements in C60-modified graphene supercapacitors
  C. Zhan, T. A. Pham, M. R. Ceron, P. G. Campbell, V. Vedharathinam, M. Otani, De-en Jiang, J. Biener, B. C. Wood, and M. M Biener
  ACS Applied Materials & Interfaces 10, 36860-36865 (2018)[RISM]

• Surface-mediated aligned growth of monolayer MoS2 and in-plane heterostructures with graphene on sapphire
  K. Suenaga, H. G. Ji, Y.-C. Lin, T. Vincent, M. Maruyama, A. S. Aji, Y. Shiratsuchi, D. Ding, K. Kawahara, S. Okada, V. Panchal, O. Kazakova, H. Hibino, K. Suenaga, and H. Ago
  ACS Nano 12, 10032-10044 (2018)

• Electrode potential from density functional theory calculations combined with implicit solvation theory
  J. Haruyama, T. Ikeshoji, and M. Otani
  Physical Review Materials 2, 095801-1-11 (2018) [RISM]

• Interpolymer self-assembly of bottom-up graphene nanoribbons fabricated from fluorinated precursors
  M. Ohtomo, H. Jippo, H. Hayashi, J. Yamaguchi, M. Ohfttuchi, H. Yamada, and S. Sato
  ACS Applied. Materials & Interfaces 10, 31623-31630 (2018)

• A comprehensive study of sign change in electric field control perpendicular magnetic Anisotropy energy at Fe/MgO interface: First principles calculation
  I Pardede, T. Kanagawa, N. Ikhsan, I. Murata, D. Yoshikawa, M. Obata, and T. Oda
  IEEE Transactions on Engineering Management 55, 1-4 (2018)

• Stable red emission from nanosheets of molecularly doped hexagonal noron nitride
  V. Kumar, N. Joshi, B. Dhara, P. K. Jha, S. Rana, P. Ghosh, and N. Ballav
  The Journal of Physical Chemistory C 122, 21076-21082 (2018)

• First-principles study of Rashba spin splitting at strained SrTiO3(001) surfaces N. Yamaguchi and F. Ishii
  e-Journal of Surface Science Nanotechnology 16, 360-363 (2018)

• Energetics and formation mechanism of borders between hexagonal boron nitride and graphene
  H. Sawahata, A. Yamanaka, M. Maruyama, and S. Okada
  Applied Physics Express 11, 065201-1-4 (2018)

• Impact of the molecular quadrupole moment on ionization energy and electron affinity of organic thin films: Experimental determination of electrostatic potential and electronic polarization energies
  K. Yamada, S. Yanagisawa, T. Koganezawa, K. Mase, N. Sato, and H. Yoshida
  Physcal Review B 97, 245206-1-8 (2018)

• Field-induced structural control of COx molecules adsorbed on graphene
  M. Matsubara and S. Okada
  Journal of Applied Physics 123, 174302-1-6 (2018)

• Analysis of lithium insertion/desorption reaction at interfaces between graphite electrodes and electrolyte solution using density functional + implicit solvation theory
  J. Haruyama, T. Ikeshoji, and M. Otani,
  Journal of Physical Chemistry C 122, 9804-9810 (2018)[RISM]

• Atomic-scale study of formation of sodium-water complexes on Cu(110)
  A. Shiotari, H. Okuyama, S. Hatta, T. Aruga and I. Hamada,
  Physical Chemistry Chemical Physics 20, 12210-12216 (2018)

• Atomic-scale simulation of electrochemical processes at electrode/water interfaces under referenced bias potential
  A. Bouzid and A. Pasquarello
  The Journal of Physical Chemistry Letters 9, 1880-1884 (2018) [constant-mu]

• Li deposition and desolvation with electron transfer at a silicon/propylene-carbonate interface: Transition-state and free-energy profiles by large-scale first-principles molecular dynamics
  T. Ohwaki, T. Ozaki, Y. Okuno, T. Ikeshoji, H. Imai, and M. Otani
  '' Physical Chemistry Chemical Physics 20, 11586-11591 (2018)

• Ultrathin silicon oxynitride layer on GaN for dangling-bond-free GaN/insulator interface
  K. Nishio, T. Yayama, T. Miyazaki, N. Taoka, and M. Shimizu
  Scientific Repports 8, 1391-1-10 (2018)

• Tuning spin transport across two-dimensional organometallic junctions
  S. Liu,Y.-P. Wang, X. Li, J. N. Fry, and H.-P. Cheng
  Physical Review B 97, 035409-1-8 (2018)

• Geometric and electronic structures of a two-dimensional covalent network of sp2 and sp3 carbon atoms
  M. Maruyama and S. Okada
  Diamond and Related Materials 81, 103-107 (2018)

2017

• Computational investigations of electronic structure modifications of ferrocene-terminated self-assembled monolayers: Effects of electron donating/withdrawing functional groups attached on ferrocene moiety Y. Yokota, S. Akiyama, Y. Kaneda, A. Imanishi, K. Inagaki, Y. Morikawa, and K. Fukui
  Physical Chemistry Chemical Physics 19, 32715-32722 (2017)

• Geometric structures of Al nanoparticles adsorbed on graphene under an external electric field
  M. Matsubara and S. Okada
  Japanese Journal Applied Physics 56, 125101-1-4 (2017)

• First principles study of electron injection and defects at the TiO2/CH3NH3PbI3 interface of Perovskite solar cells J. Haruyama, K. Sodeyama, I. Hamada, L. Han, and Y. Tateyama
  The Journal of Physical Chememistry Letters 8, 5840-5847 (2017)

• Hybrid image potential states in molecular overlayers on graphene
  S. A. Wella, H. Sawada, N. Kawaguchi, F. Muttaqien, K. Inagaki, I. Hamada, Y. Morikawa, and Y. Hamamoto
  Physical Review Materials 1, 061001(R)-1-5 (2017)

• Strain-induced polar discontinuities in two-dimensional materials from combined first-principles and Schrテカdinger-Poisson simulations
  A. Bussy, G. Pizzi, and M. Gibertini
  Physical Review B 96, 165438-1-7 (2017)

• Polarization modulation of nanotrenches in GaN (0001)/(000-1) by surface hydrogenation
  T. Yayama Y. Gao, S. Okada, and T. Chikyow
  Japanese Journal of Applied Physics 56, 111002-1-7 (2017)

• Instability at the electrode/electrolyte interface induced by hard cation chelation and nucleophilic attack
  Y. Yu, A. Baskin, C. Valero-Vidal, N. T. Hahn, Q. Liu, K. R. Zavadil, B. W. Eichhorn, D. Prendergast, and E. J. Crumlin
  Chemistry of Materials 29, 8504-8512 (2017)

• Hybrid solvation models for bulk, interface, and membrane: reference interaction site methods coupled with density functional theory
  S. Nishihara and M. Otani
  Physical Review B 96, 115429-1-6 (2017) [RISM]

• Stability of two orientations of MoS2 on alpha-Al2O3(0001)
  H. Jippo, K. Hayashi, S. Sato, and M. Ohfuchi
  Japanese Journal of Applied Physics 56, 105701-1-5 (2017)

• Nanometer-scale discernment of field emission from tungsten surface with single carbon monoxide molecule
  S. Matsunaga, Y. Suwa, and S. Katagiri
  Surface Science 666, 9-13 (2017)

• Strain-induced charge transfer and polarity control of a heterosheet comprising C60 and graphene
  A. S. Saucier, S. Okada, and M. Maruyama
  Applied Physics Express 147, 095101-1-4 (2017)

• First-principles calculation of field evaporation and surface diffusion on BCC Fe(001)
  T. Ohnuma
  Microscopy and Microanalysis 23, 650-651 (2017)

• Image potential states from the van der Waals density functional
  I. Hamada, Y. Hamamoto, and Y. Morikawa
  The Journal of Chemical Physics 147, 044708-1-5 (2017)

• Electronic structure and electric polarity of edge-functionalized graphene nanoribbons
  R. Taira, A. Yamanaka and S. Okada
  Japanese Journal of Applied Physics 56, 085103-1-5 (2017)

• Carrier injection in nonbonding マstates of N-doped graphene by an external electric field
  M. Matsubara and S. Okada
  Japanese Journal of Applied Physics 56, 075101-1-5 (2017)

• Asymmetric carrier accumulation in double-walled carbon nanotube by an external electric field
  T. Kochi and S. Okada
  Applied Physics Express 10, 075101-1-3 (2017)

• Experimental and theoretical investigations of surface-assisted graphene nanoribbon synthesis featuring carbon–fluorine bond cleavage
  H. Hayashi, J. Yamaguchi, H. Jippo, R. Hayashi, N. Aratani, M. Ohfuchi, S. Sato, and H. Yamada
  ACS Nano 11, 6204-6210 (2017)

• Band alignment of lateral two-dimensional heterostructures with a transverse dipole O. Leenaerts, S. Vercauteren, and B. Partoens
  Applied Physics Letters 110, 181602-1-5 (2017)

• Energetics and electronic structures of thin films and heterostructures of a hexagonal GaN sheet
  Y. Gao, and S. Okada
  Japanese Journal of Applied Physics 56, 065201-1-5 (2017)

• Porous hydrocarbon networks of pyramidal molecules
  J. Sorimachi, and S. Okada
  Japanese Journal of Applied Physics 56, 06GE03-1-5 (2017)

• Electronic structure of carbon nanotube thin films with nanoscale interfaces under an electric field
  T. Kochi, and S. Okada
  Japanese Journal of Applied Physics 56, 06GE02-1-5 (2017)

• Electronic structure of bilayer graphene with defects under an external electric field
  K. Kishimoto and S. Okada
  Japanese Journal of Applied Physics 56, 06GE01-1-4 (2017)

• Electrostatic potential barrier for electron emission at graphene edges induced by the nearly free electron states
  Y. Gao, and S. Okada
  Applied Physics Express 10, 055104-1-4 (2017)

• Electronic properties of electron-doped [6,6]-phenyl-C61-butyric acid methyl ester and silylmethylfullerene
  S. Furutani, and S. Okada
  Chemical Physics Letters 678, 5-8 (2017)

• Electronic states and growth modes of Zn atoms deposited on Cu(111) studied by XPS, UPS and DFT
  T. Koitaya, Y. Shiozawa, Y. Yoshikura, K. Mukai, S. Yoshimoto, S. Torii, F. Muttaqien, U. Hamamoto, K. Inagaki, Y. Morikawa, and J. Yoshinobu
  Surface Science 663, 1-10 (2017)

• Suppression of conductivity deterioration of copper thin films by coating with atomic-layer materials
  N. T. Cuong and S. Okada
  Appled Physics Letters 110, 131601-1-5 (2017)

• Polarity control of h-BN nanoribbon edges by strain and edge termination
  A. Yamanaka and S. Okada
  Physical Chemistry Chemical Physics 19, 9113-9117 (2017)

• Redox levels through constant Fermi-level ab initio molecular dynamics
  A. Bouzid and A. Pasquarello,
  Journal of Chemical Theory and Computation 13, 1769-1777 (2017)[constant-mu]

• First-principles molecular dynamics simulation for electrochemical hydrogen production by 4,4-bipyridine molecular catalyst on silver electrode
  T. Ikeshoji, T. Uchida, M. Otani, and M. Osawa
  Journal of Electroanalytical Chemistry 800, 13-18 (2017)

• Effect of charged metal nanoparticles on carrier injection in graphene by an external electric field
  M. Matsubara and S. Okada
  Applied Physics Express 10, 025101-1-4 (2017)

• Two-dimensional lateral GaN/SiC heterostructures: First-principles studies of electronic and magnetic properties
  G-X. Chen, X-G. Li, Y-P. Wang, J. N. Fry, and H-P. Cheng
  Physical Review B 95, 045302-1-9 (2017)

• Fermi-level pinning of bilayer graphene with defects under an external electric field
  K Kishimoto and S Okada
  Applied Physics Letters 110, 011601-1-4 (2017)

• Toward full simulation of the electrochemical oxygen reduction reaction on Pt with first-principles and kinetic calculations
  T. Ikeshoji and M. Otani
  Physical Chemistry Chemical Physics 19, 4447-4453 (2017)

• Cation mixing properties toward Co diffusion at the LiCoO2 cathode/sulfide electrolyte interface in a solid-state battery
  J. Haruyama, K. Sodeyama, and Y. Tateyama
  ACS Applied Materials & Interfaces 9, 286-292 (2017)

2016

• Electronic structure modulation of graphene edges by chemical functionalization
  R. Taira, A. Yamanaka, and S. Okada
  Applied Physics Express 9, 115102-1-4 (2016)

• Tunneling electroresistance of MgZnO-based tunnel junctions
  M. Belmoubarik, M. Al-Mahdaw, M. Obata, D. Yoshikawa, H. Sato, T. Nozaki, T. Oda, and M. Sahashi
  Applied Physics Letters 109, 173507-1-5 (2016)

• Electronic properties of pentaorgano[60]fullerenes under an external electric field
  S. Furutani and S. Okada
  Applied Physics Express 9, 115103-1-4 (2016)

• First-principles studies of electric field effects on the electronic structure of trilayer graphene
  Y-P. Wang, X-G. Li, J. N. Fry, and H-P. Cheng
  Physical Review B 94, 165428-1-8 (2016)

• Electric field response in bilayer graphene: Ab initio investigation
  Y. Mori, E. Minamitani, Y. Ando, S. Kasamatsu, and S. Watanabe
  Applied Physics Express 9, 115104-1-3 (2016)

• First-principles study of Rashba effect in ultra-thin bismuth surface slloys
  N. Yamaguchi, H. Kotaka, and F. Ishii
  Journal of Crystal Growth 468, 688-690 (2016)

• Double-layer capacitance for a charged surface
  R. Warmer, N. Malaza, and A. Quandt
  Ionics 23, 331-335 (2016)

• Coexistence of Dirac cones and Kagome flat bands in a porous graphene
  M. Maruyama, N. T. Cuong, and S. Okada
  Carbon 109, 755-763 (2016)

• Polar properties of a hexagonally bonded GaN sheet under biaxial compression
  Y. Gao, T. Yayama, and S. Okada
  Applied Physics Express 9, 095201-1-4 (2016)

• Ab initio molecular dynamics of solvation effects on reactivity at electrified interfaces
  J. A. Herron, Y. Morikawa and M. Mavrikakis
  Proceeding of the National Academy of Sciences 113, E4937-1-9 (2016)

• Energetics and electronic structure of h-BN nanoflakes
  A. Yamanaka and S. Okada
  Scientific Reports 6, 30653-1-9 (2016)

• Enhanced thermoelectric power in two-dimensional transition metal dichalcogenide monolayers
  J. Pu, K. Kanahashi, N. T. Cuong, C-H, Chen, L-J. Li, S. okada, H. Ohta, and T. Takenobu
  Physical Review B 94, 014312-1-8 (2016)

• Effect of an intersection of carbon nanotubes on the carrier accumulation under an external electric field
  T. Kochi and S. Okada
  Applied Physics Express. 9, 085103-1-4 (2016)

• Facet-dependent trapping and dynamics of excess electrons at anatase TiO2 surfaces and aqueous interfaces
  S. Selcuk and A. Selloni
  Nature Materials 15, 1107-1112 (2016)

• Electrostatic properties of fullerenes under an external electric field: First-principles calculations of energetics for all IPR isomers from C60 to C78
  J. Sorimachi and S. Okada
  Chemical Physics Letters 659, 1-5 (2016)

• Electron-state tuning of multilayer graphene by defects
  K. Kishimoto and S. Okada
  Japanese Journal of Applied Physics 55, 06GF06-1-5 (2016)

• Highly uniform bilayer graphene on epitaxial Cu-Ni(111) alloy
  Y. Takesaki, K. Kawahara, H. Hibino, S. Okada, M. Tsuji, and H. Ago
  Chemistry of Materials 28, 4583-4592 (2016)

• System-size dependent band alignment in lateral two-dimensional heterostructures
  O. Leenaerts, S. Vercauteren, B. Schoeterns, and B. Partoens
  2D Materials 3, 025012 (2016)

• Density functional theory investigations of ferrocene-terminated self-sssembled monolayers: Electronic state changes induced by electric dipole field of coadsorbed species
  Y. Yokota, S. Akiyama, Y. Kaneda, A. Imanishi, K. Inagaki, Y. Morikawa, and K. Fukui
  The Journal of Physical Chemistry C 120, 86848692 (2016)

• Effect of structural deformation on carrier accumulation in semiconducting carbon nanotubes under an external electric field
  A. Hasegawa and S. Okada
  Japanese Journal of Applied Physics 55, 045101-1-5 (2016)

• Anomalous electrostatic potential properties in carbon nanotube thin films under a weak external electric field
  A. Oshiyama, N. T. Cuong, and S. Okada
  Applie Physics Express 9, 045101-1-4 (2016)

• Self-consistent van der Waals density functional study of benzene adsorption on Si(100)
  Y. Hamamoto, I. Hamada, K. Inagaki, and Y. Morikawa
  Physical Review B 93, 245440-1-9 (2016)

• Energetics of H2O encapsulated in fullerenes under an electric field
  J. Sorimachi and S. Okada
  Japanese Journal of Applied Physics 55, 04EP02-1-5 (2016)

• Influence of electric field on electronic states of graphene nanoribbons under a FET structure
  A. Yamanaka and S. Okada
  Japanese Journal of Applied Physics 55, 035101-1-4 (2016)

• Exploration of the Detailed Conditions for Reductive Stability of Mg(TFSI)2 in Diglyme: Implications for Multivalent Electrolytes
  A. Baskin and D. Prendergast
  The Journal of Physical Chemistry C 120, 3583-3594 (2016)

• Gate-Tunable Dirac Point of Molecular Doped Graphene
  P. Solís-Fernández, S. Okada, T. Sato, M. Tsuji, and H. Ago
  ACS Nano 10, 2930-2939 (2016)

• Adsorption and reaction of H2S on Cu(110) studied using scanning tunneling microscopy
  A. Shiotari, H. Okayama, S. Hatta, T. Aruga, and I. Hamada
  Physical Chemistry Chemical Physics 18, 4541-4546 (2016)

• Energetics and electronic structure of graphene nanoribbons under a lateral electric field
  A. Yamanaka and S. Okada
  Carbon 96, 351-361 (2016)

• First-principles study of metal–insulator control by ion adsorption on Ti2C MXene dioxide monolayers
  Y. Ando and S. Watanabe
  Applied Physical Express 9, 015001-1-4 (2016)

2015

• First-principles simulations of a graphene-based field-effect transistor
  Y.-P. Wang and H.-P. Cheng
  Physical Review B 91, 245307-1-6 (2015)

• Mg desolvation and intercalation mechanism at the Mo6S8 chevrel phase surface
  L. F. Wan, B. R. Perdue, C. A. Apblett, and D Prendergast
  Chemistry of Materrials 27, 5932-5940 (2015)

• Emergence of one-dimensional wires of free carriers in transition-netal-dichalcogenide nanostructures
  M. Gibertini and N. Marzari
  Nano Letters 15, 6229-6238 (2015)

• A single-atom-thick TiO2 nanomesh on an insulating oxide
  T. Ohsawa,M. Saito, I. Hamada, R. Shimizu, K. Iwaya, S. Shiraki, Z. Wang, Y. Ikuhara, and T. Hitosugi
  A CS Nano 9, 8766-8772 (2015)

• Geometric and electronic structures of two-dimensional networks of fused C36 fullerenes
  M. Maruyama, N. T. Cuong and S. Okada
  Journal of the Physical Society of Japan 84, 084706-1-6 (2015)

• Influence of defects on carrier injection in carbon nanotubes with defects
  U. Ishiyama, N. T. Cuong and S. Okada
  Japanese Journal of Applied Physics 54, 065101-1-5 (2015)

• Direct observation and control of hydrogen-bond dynamics using low-temperature scanning tunneling microscopy
  T. Kumagai
  Progress in Surface Science 90, 239-291 (2015)

• Spin-state tuning of decamethyl C60 by an electric field: First-principles studies on electronic structure
  K. Narita and S. Okada
  Japanese Journal of Applied Physics 54, 06FF09-1-4 (2015)

• Threshold voltage variation for charge accumulation in carbon nanotube owing to monatomic defect arrangement
  U. Ishiyama, N. T. Cuong, and S. Okada
  Japanese Journal of Applied Physics 54, 06FF04-1-4 (2015)

• Capacitive charge storage at an electrified interface investigated via direct first-principles simulations
  M. D. Raddin, T. Ogitsu, M. Otani, and B. C. Wood
  Physical Review B 91, 125415-1-7 (2015)

• Potential-induced electronic structure changes in supercapacitor electrodes observed by In Operando soft X-ray spectroscopy
  M. Bagge-Hansen, B. C. Wood, T. M. Willey, I. Tran, A. Wittstock, M. M. Biener, M. D. Merrill, M. A. Worsley, M. Otani, C-H. Chuang, D. Prendergast, J. Guo, T. F. Baumann, T. van Buuren, J. Biener, and J. R. I. Lee
  Advanced Matererials 27, 1512-1518 (2015)

• Room-temperature-concerted switch made of a binary atom cluster
  E. Inami, I. Hamada, K. Ueda, M. Abe, S. Morita, and Y. Sugimoto
  Nature Communications 6, 6231-1-7 (2015)

2014

• Electron injection into nearly free electron states of graphene nanoribbons under a lateral electric field
  A. Yamanaka and S. Okada
  Applied Physics Express 7, 125103-1-4 (2014)

• Imaging the evolution of d states at a strontium titanate surface
  I. Hamada, R. Shimizu, T. Ohsawa, K. Iwaya, T. Hashizume, M. Tsukada, K. Akagi, and T. Hitosugi
  Journal of the American Chemical Society 136, 17201-17206 (2014)

• Epitaxial thin film growth of LiH using a liquid-Li atomic template
  H. Oguchi, T. Ikeshoji, T. Ohsawa, S. Shiraki, H. Kuwano, S. Orimo, and T. Hitosugi
  Applied Physics Letters 105, 211601-1-5 (2014)

• Possible origin of nonlinear magnetic anisotropy variation in electric field effect in a double interface system
  D. Yoshikawa, M. Obata, Y. Taguchi, S. Haraguchi, and T. Oda
  Applied Physica Express 7, 113005-1-4 (2014)

• Electronic structures of carbon nanotubes with monovacancy under an electric field
  U. Ishiyama, N. T. Cuong and S. Okada
  Japanese Journal of Applied Physics 53, 115102-1-5 (2014)

• Spin-state tuning of decamethyl C60 by an electric field
  K. Narita and S. Okada
  Japanese Journal of Aplied Physics 54, 06FF09-1-4 (2014)

• Electrochemical reduction of an anion for ionic-liquid molecules on a lithium electrode studied by first-principles calculations
  Y. Ando, Y. Kawamura, T. Ikeshoji, and M. Otani,
  Chemical Physics Letters 612, 240-244 (2014)

• Vibrational dynamics of sulfate anion adsorption on Pt(111) surface: Ab initio molecular dynamics simulations
  Y. Qian, T. Ikeshoji, Y. Zhao, and M. Otani
  ChemElectroChem 1, 1632-1635 (2014)

• Space–charge layer effect at interface between oxide cathode and sulfide electrolyte in all-solid-state lithium-ion battery
  J. Haruyama, K. Sodeyama, L. Han, K. Takada, and Y. Tateyama
  Chemistry of Material 26, 4248-4255 (2014)

• A method of orbital analysis for large-scale first-principles simulations
  T. Ohwaki, M. Otani and T. Ozaki
  The Journal of Chemical Physics 140, 244105-1-10 (2014)

• Structural dependence of electronic properties of graphene nanoribbons on an electric field
  A. Yamanaka and S. Okada
  Japanese Journal of Applied Physics 53, 06JD05-1-4 (2014)

• Gate-induced electron-state tuning of MoS2: first-principles calculations
  N. T. Cuong, M. Otani, and S. Okada
  Journal of Physics: Condenced Matter 26, 135001-1-6 (2014)

• Semiconducting properties of bilayer graphene modulated by an electric field for next-generation atomic-film electronics
  K. Tsukagoshi, S-L. Li H. Miyazaki, A. Aparecide-Ferreira, and S. Nakaharai
  Jornal of Physics D: Applied Physics 47, 094003-1-17 (2014)

• First-principles-inspired design strategies for graphene-based supercapacitor electrodes
  B. C. Wood, T. Ogitsu, M. Otani, and J. Biener
  The Journal of Physics Chemistry C 118, 4-15 (2014)

• Surface chemistry of GaP(001) and InP(001) in contact with water
  B. C. Wood, E. Schwegler, W. I. Choi, and T. Ogitsu
  The Journal of Physical Chemistry C 118, 1062-1070 (2014)

• Effect of thermal motion on catalytic activity of nanoparticles in polar solvent
  N. Bonnet, O. Sugino, and M. Otani
  The Journal of Chemical Physics 140, 044703-1-5 (2014)

• Chemisorbed molecules under potential bias: Detailed insights from first-principles vibrational spectroscopies
  N. Bonnet, I. Dabo, and N. Marzari
  Electrochimca Acta 121, 210-214 (2014)

2013

• Improved modeling of electrified interfaces using the effective screening medium method
  I. Hamada, O. Sugino, N. Bonnet, and M. Otani
  Physical Review B 88, 155427-1-4 (2013)

• Biased interface between solid ion conductor LiBH4 and lithium metal: A first principles molecular dynamics study
  T. Ikeshoji, Y. Ando, M. Otani, E. Tsuchida, S. Takaga, M. Matsuo, and S. Orimo
  Applied Physics Letters 103, 133903-1-4 (2013)

• Electronic properties of capped carbon nanotubes under an electric field: Inhomogeneous electric-field screening induced by bond alternation
  A. Yamadaka and S. Okada
  Japanese Journal of Applied Physics 103, 06GD04-1-4 (2013)

• Massless electrons on hexagonal dangling bond network on hydrogen deposited diamond (111) and Si(111) surfaces
  J. Sone and S. Okada
  Journal of the Physical Society of Japan 82, 064706-1-6 (2013)

• Anomalous electric-field screening at the edge atomic sites of finite-length zigzag carbon nanotubes
  A. Yamanaka and S. Okada, Applied Physica Express 6, 045101-1-4 (2013)

• Density functional theoretical study of graphene on transition-metal surfaces: The role of metal d-band in the potential-energy surface
  K. Toyoda, K. Nozawa, N. Matsukawa, and S. Yoshii
  The Journal of Physical Chemistry C 117, 8156-8160 (2013)

• First-principles theoretical study of hydrolysis of stepped and kinked Ga-terminated GaN surfaces
  M. Oue, K. Inagaki, K. Yamauchi, and Y. Morikawa
  Nanoscale Research Letters 8, 232-1-12 (2013)

• Highly ordered cobalt–phthalocyanine chains on fractional atomic steps: One-dimensionality and electron hybridization
  Y. Tanaka, P. Mishra, R. Tateishi, N. T. Cuong, H. Orita, M. Otani, T. Nakayama, T. Uchihashi, and K. Sakamoto
  ACS nano 7, 1317-1323 (2013)

• Mechanism of hole doping into hydrogen terminated diamond by the adsorption of inorganic molecule
  Y. Takagi, K. Shiraishi, M. Kasu, and H. Sato
  Surface Science 609, 203-206 (2013)

• Ab initio molecular dynamics study of the Helmholtz layer formed on solid–liquid interfaces and its capacitance
  Y. ando, Y. Gohda, and S. Tsuneyuki
  Chemical Physics Letters 556, 9-12 (2013)

• Charge manipulation in molecules encapsulated inside single-wall carbon nanotubes
  K. Yanagi, R. Moriya, N. T. Cuong, M. Otani, and S. Okada
  Physical Review Letters 110, 086801-1-5 (2013)

• Inhibition of water dissociation on a pitted Pt(111) surface: First principles study
  Y. Qian, I. Hamada, M. Otani, and T. Ikeshoji
  Catalysis Today. 202, 163-167 (2013)

• Gate-tunable large negative tunnel magnetoresistance in Ni–C60–Ni single molecule transistors
  K. Yoshida, I. Hamada, S. Sakata, A. Umeno, M. Tsukada, and K. Hirakawa
  Nano Letters 13, 481-485 (2013)

• Absence of edge states near the 120° corners of zigzag graphene nanoribbons
  N. T. Cuong, M. Otani, and S. Okada
  Physical Review B. 87, 045424-1-5 (2013)

2012

• First-Principles molecular dynamics at a constant electrode potential
  N. Bonnet, T. Morishita, O. Sugino, and M. Otani
  Physical Review Letters 109, 266101-1-5 (2012)

• Robustness and fragility of a linear dispersion band of bilayer graphene under an electric field
  S. Konabe and S. Okada
  Journal of the Physical Society of Japan 81, 113702-1-4 (2012)

• Electron-state engineering of bilayer graphene by ionic molecules
  N. T. Cuong, M. Otani, and S. Okada
  Applied Physics Letters 101, 233106-1-4 (2012)

• Adsorption of water on graphene: A van der Waals density functional study
  I. Hamada
  Physical Review B 86, 195436-1-6 (2012)

• Modulation of electron-states of graphite thin films by the nearly free electron states of metal surfaces
  Y. Takagi and S. Okada
  Japanese Journal of Applied Physics 51, 100203-1-3 (2012)

• Dependence of the Schottky barrier on the work function at metal/SiON/SiC(0001) interfaces identified by first-principles calculations
  Y. Ando. Y. Gohda, and S. Tsuneyuki
  Surface Science 606, 1501-1506 (2012)

• The charged interface between Pt and water: First principles molecular dynamics simulations
  T. Ikeshoji, M. Otani, I. Hamada, O. Sugino, Y. Morikawa, Y. Okamoto, Y. Qian, and I. Yagi
  AIP Advances 2, 032182-1-10 (2012)

• Electronic properties of carbon nanotubes under an electric field
  A. Yamanaka and S. Okada
  Applied Physics Express 5, 095101-1-3 (2012)

• Nature of hydrogen bonding in hydroxyl groups on a metal surface
  I. Hamada, T. Kumagai, A. Shiotari, H. Okuyama, S. Hatta, and T. Aruga
  Physical Review B 86, 075432-1-4 (2012)

• Effect of atomic monolayer insertions on electric-field-induced rotation of magnetic easy axis
  M. Tsujikawa, S. Haraguchi, and T. Oda
  The Journal of Applied Chemical Physics 111, 083910-1-4 (2012)

• Large-scale first-principles molecular dynamics for electrochemical systems with O(N) methods
  T. Ohwaki, M. Otani, T. Ikeshoji, and T. Ozaki
  The Journal of Chemical Physics 136, 134101-1-9 (2012)

• Origin of nanomechanical motion in a single-C60 transistor
  I. Hamada, M. Araidai, and M. Tsukada
  Physical Review B 85, 121401(R)-1-4 (2012)

• H-atom relay reactions in real space
  T. Kumagai, A. Shiotari, H. Okuyama, S. Hatta, T. Aruga, I. Hamada T. Frederiksen, and H. Ueba
  Nature Materials 11, 167-172 (2012)

• Magnetic-state tuning of the rhombohedral graphite film by interlayer spacing and thickness
  N. T. Cuong, M. Otani, and S. Okada
  Surface Science 606, 253-257 (2012)

• Water wetting on representative metal surfaces: Improved description from van der Waals density functionals
  I. Hamada and Sheng Meng
  Chemical Physiscs Letters 521, 161-166 (2012)

2011

• Reversible redox reaction and water configuration on a positively charged platinum surface: first principles molecular dynamics simulation
  T. Ikeshoji, M. Otani, I. Hamada, and Y. Okamoto,
  Physical Chemistry Chemical Physics 13, 20223-20227 (2011)

• Origin of the n-type transport behavior of azafullerene encapsulated single-walled carbon nanotubes
  N. T. Cuong, M. Otani, Y. Iizumi, T. Okazaki, G. Rotas, N. Tagmatarchis, Y. Li, T. Kaneko, R. Hatakeyama, and S. Okada
  Applied Physics Letters 99, 053105-1-3 (2011)

• Adsorption of C60 on Au(111) revisited: A van der Waals density functional study
  I. Hamada and M. Tsukada
  Physical Review B 83, 245437-1-5 (2011)

• A comparative ab initio study on electric-field dependence of magnetic anistoropy in MgO/Fe/Pt and MgO/Fe/Au films
  M. Tsujikawa, S. Haraguchi, T. Oda, Y. Miura, and M. Shirai
  Journal of Applied Physics 109, 07C107-1-3 (2011)

• A density-functional theory study of water on clean and hydrogen preadsorbed Rh(111) surfaces
  I Hamada and Y. Morikawa
  The Journal of Chemimcal Physics 134, 154701-1-8 (2011)

• Semiconducting electronic property of graphene adsorbed on (0001) surfaces of SiO2
  N. T. Cuong, M. Otani, and S. Okada
  Physical Review Letteers 106, 106801-1-4 (2011)

• Two-Dimensional intrinsic ferromagnetism at nitride-boride interfaces
  Y. Gohda and S. Tsuneyuki
  Physical Review Letters 106, 047201-1-4 (2011)

• Electric-field effects on magnetic anisotropy in Pd/Fe/Pd(001) surface
  S. Haraguchi, M. Tsujikawa, J. Gotou, and T. Oda
  Journal of Physics D: Applied Physics 44, 064005-1-8 (2011)

• Gate-controlled carrier injection into hexagonal boron nitride
  M. Otani and S. Okada
  Physical Review B 83, 073405-1-4 (2011)

• Water clusters on Cu(110): Chain versus cyclic structures
  T. Kumagai, H. Okuyama, S. Hatta, T. Aruga, and I. Hamada
  The Journal of Chemical Physics 134, 024703-1-6 (2011)

2010

• A van der Waals density functional study of ice Ih
  I. Hamada
  The Journal of Chemical Physics 133, 214503-1-4 (2010)

• Comparative van der Waals density-functional study of graphene on metal surfaces
  I. Hamada and M. Otani
  Physical Review B 82, 153412-1-4 (2010)

• Influence of disorder on conductance in bilayer graphene under perpendicular electric field
  Hisao Miyazaki, Kazuhito Tsukagoshi, Akinobu Kanda, M. Otani and S. Okada
  Nano Letters 10, 3888-3892 (2010)

• Field-induced free-electron carriers in graphite
  M. Otani and S. Okada
  Journa of the Physical Society Japan 79, 073701-1-4 (2010)

• Phase control of magnetic state of graphite thin films by electric field
  M. Otani, Y. Takagi, M. Kosihno, and S. Okada
  Applied Physics Letters 96, 242504-1-3 (2010)

• Stability and electronic structure of potassium-intercalated hexagonal boron nitride from density functional calculations
  S. Okada and M. Otani
  Physical Review B 81, 233401-1-4 (2010)

• Electronic hyperpolarizability calculation without the periodic images error for a large nonlinear molecule
  Y. Takimoto, M. Otani, and O. Sugino
  Physical Review B 81, 153405-1-4 (2010).

• Intrinsic magnetic moment on (0001) surfaces of rhombohedral graphite
  M. Otani, M. Koshino, Y. Takagi, and S. Okada
  Physical Review B 81, 161403(R)-1-4 (2010)

• Interaction of water with a metal surface: Importance of van der Waals forces
  I. Hamada, Kyuho Lee, and Y. Morikawa
  Physical Review B 81, 115452-1-6 (2010)

• Symmetric hydrogen bond in a water-hydroxyl complex on Cu(110)
  T. Kumagai, M. Kaizu, H. Okuyama, S. Hatta, T. Aruga, I. Hamada, Y. Morikawa
  Physical Review B 81, 045402-1-5 (2010)

2009

• Intrinsic dipole moment on the capped carbon nanotubes
  M. Otani, S. Okada and Y. Okamoto
  Physical Review B 80, 153413-1-3 (2009)

• First-principles molecular dynamics simulation of O2 reduction on nitrogen-doped carbon
  Y. Okamoto
  Applied Surface Science 256, 335-341 (2009)

• Green's function method for elimination of the spurious multipole interaction in the surface/interface slab model
  I. Hamada, M. Otani, O. Sugino and Y. Morikawa
  Physical Review B 80, 165411-1-7 (2009)

• Finite electric field effects in the large perpendicular magnetic anisotropy surface Pt/Fe/Pt(001): A first-principles study
  M. Tsujikawa and T. Oda
  Physical Review Letters 102, 247203-1-4 (2009)

• Electron transport properties and dielectric breakdown of alkyl monolayers chemisorbed on a highly doped n-type Si(111) surface
  M. Furuhashi, A. Omura, Y. Yamashita, K. Mukai, J. Yoshinobu, K. Akagi and S. Tsuneyuki
  Japanese Journal of Applied Physics 48, 055003-1-9 (2009)

• Abrupt rotation of the Rashba spin to the direction perpendicular to the surface
  K. Sakamoto, T. Oda, A. Kimura, K. Miyamoto, M. Tsujikawa A, Imai, N. Ueno, H. Namatame, M. Taniguchi, P. E. J. Eriksson and R. I. G. Uhrberg,
  Physical Review Letters 102, 096805-1-4 (2009).

• Electronic structure and magnetic anisotropy of a constrained Fe chain in an electric field
  M. Tsujikawa and T. Oda
  Journal Physics: Condensed Matter 10, 064213-1-6 (2009)

2008

• Density-functional analysis of hydrogen on Pt(111): Electric field, solvent, and coverage effects
  I. Hamada and Y. Morikawa
  The Journal of Physical Chemistry C, 112, 10889-10898 (2008)

• Electric field effect on the adsorption state of methylthiolate on Au(111)
  A. Nagoya, I. Hamada and Y. Morikawa
  e-Journal of Surface Science and Nanotechnology, 6, 99-102 (2008)

• Structure of the water/platinum interface – a first principles simulation under bias potential
  M. Otani, I. Hamada, O. Sugino, Y. Morikawa, Y. Okamoto and T. Ikeshoji
  Physical Chemistry Chemical Physics 10, 3609-3612 (2008)

• Electrode dynamics from first principles
  M. Otani, I. Hamada, O. Sugino, Y. Morikawa, Y. Okamoto, and T. Ikeshoji
  Journal of Physical Society of Japan 77, 024802-1-6 (2008)

2007

• First-principles molecular dynamics simulation of biased electrode/solution interface
  O. Sugino, I. Hamada, M. Otani, Y. Okamoto, and T. Ikeshoji,
  Surface Science 601, 5237-5240 (2007)

2006

• First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach
  M. Otani and O. Sugino
  Physical Review B 73, 115407-1-11 (2006)