S. Tsuneyuki

发表

Optical conductivity of highly mismatched GaP alloys

Y. Gohda, S. Tsuneyuki, 2013 .

Molecular orbital calculation of biomolecules with fragment molecular orbitals

Kiyoyuki Terakura, Kazuto Akagi, Keitaro Sodeyama, 2009 .

Numerical investigation of triexciton stabilization in diamond with multiple valleys and bands

R. Akashi, S. Tsuneyuki, Hiroki Katow, 2016, 1609.02298.

Neural-network Kohn-Sham exchange-correlation potential and its out-of-training transferability.

Ryo Nagai, Ryosuke Akashi, R. Nagai, 2018, The Journal of chemical physics.

Iterative diagonalization of the non-Hermitian transcorrelated Hamiltonian using a plane-wave basis set: Application to sp-electron systems with deep core states.

R. Arita, S. Tsuneyuki, Yoshiyuki Yamamoto, 2016, The Journal of chemical physics.

How can we understand heteroepitaxial growth modes with a computer simulation? (A perspective on the article, “heteroepitaxial growth modes with dislocations in a two-dimensional elastic lattice model”)

S. Tsuneyuki, 2008 .

First-principles calculations of carrier-doping effects inSrTiO3

S. Tsuneyuki, T. Schimizu, Kazuyuki Uchida, 2003 .

First-principles analysis of anharmonic nuclear motion and thermal transport in thermoelectric materials

S. Tsuneyuki, T. Tadano, 2015 .

First-principles study of the pressure and crystal-structure dependences of the superconducting transition temperature in compressed sulfur hydrides

R. Arita, Y. Nomura, M. Kawamura, 2015, 1502.00936.

Accelerating simulated annealing of glassy materials with data assimilation

S. Tsuneyuki, Ryuhei Sato, Yuansheng Zhao, 2022, Journal of Non-Crystalline Solids.

A noise-robust data assimilation method for crystal structure determination using powder diffraction intensity.

S. Todo, R. Akashi, S. Tsuneyuki, 2022, The Journal of chemical physics.

Quartic Anharmonicity of Rattlers and Its Effect on Lattice Thermal Conductivity of Clathrates from First Principles.

S. Tsuneyuki, T. Tadano, 2017, Physical review letters.

Fully non-empirical study on superconductivity in compressed sulfur hydrides

R. Arita, Y. Nomura, M. Kawamura, 2015 .

Photo-induced desorption through non-adiabatic couplings

S. Tsuneyuki, H. Aizawa, 1997 .

First principles study of isotope effect in hydrogen-bonded K3H(SO4)2: II - Zero-point oscillation effect

S. Tsuneyuki, Y. Suwa, H. Kageshima, 2001 .

Population analysis study of etching processes at Si(100) surfaces with adsorbed halogens and hydrogens

T. Ogitsu, S. Tsuneyuki, H. Aizawa, 1999 .

Ab Initio Study on Photo-Induced Desorption of CO and NO from Pt(111)

S. Tsuneyuki, H. Aizawa, 1996 .

Lattice dielectric properties of rutile TiO2 : First-principles anharmonic self-consistent phonon study

R. Akashi, S. Tsuneyuki, T. Tadano, 2022, Physical Review B.

Normal and inverted redox potentials and structural changes tuned by medium effects in [M2Mo(η5-C5Me5)2(S2C6H4)2(CO)2] (M: Co, Rh)

H. Nishihara, K. Sodeyama, S. Tsuneyuki, 2011 .

Two-electron reduction of a Rh-Mo-Rh dithiolato complex to form a triplet ground state associated with a change in CO coordination mode.

M. Sugimoto, S. Miyashita, H. Nishihara, 2009, Journal of the American Chemical Society.

A density-functional study of the atomic structures and vibrational spectra of NO/Pt(1 1 1)

T. Ohno, S. Tsuneyuki, K. Fukutani, 2002 .

Reionization mechanism of neutralized He in low energy ion scattering spectroscopy

M. Tsukada, S. Tsuneyuki, N. Shima, 1985 .

Development of the temperature-dependent interatomic potential for molecular dynamics simulation of metal irradiated with an ultrashort pulse laser

Yuta Tanaka, S. Tsuneyuki, 2021, Journal of physics. Condensed matter : an Institute of Physics journal.

Nanopattern formation on Cu(001) surface coadsorbed with nitrogen and oxygen

K. Nakatsuji, F. Komori, S. Tsuneyuki, 2007 .

First-principles study of the quantum states of muonium and hydrogen in crystalline silicon

T. Miyake, T. Ogitsu, S. Tsuneyuki, 1999 .

Effects of Hydrogen on Electronic Structure of BaTiO3

Toshimasa Suzuki, K. Morito, S. Tsuneyuki, 2007 .

First-principles study of inter-nitrogen interaction energy of Cu(100)- c(2 × 2)N surface

S. Tsuneyuki, Y. Yoshimoto, 2003 .

First-principles study of inter nitrogen interaction energy of Cu(1 0 0)–c(2×2)N surface

S. Tsuneyuki, Y. Yoshimoto, 2002 .

Effect of through-space electron transfer on infrared spectrum of amorphous selenium.

S. Tsuneyuki, Kazuma Nakamura, 2005, The Journal of chemical physics.

First principles study of isotope effect in hydrogen-bonded K3H(SO4)2: I — stable structures

S. Tsuneyuki, Y. Suwa, H. Kageshima, 2001 .

Variational Monte Carlo study of isotope effect on hydrogen bonded materials

S. Tsuneyuki, Y. Suwa, 1995 .

Negatively charged hydrogen at oxygen-vacancy sites in BaTiO3: Density-functional calculation

Toshimasa Suzuki, S. Tsuneyuki, Y. Iwazaki, 2010 .

First-principles calculation of effective onsite Coulomb interactions of 3d transition metals : Constrained local density functional approach with maximally localized Wannier functions

R. Arita, S. Tsuneyuki, Kazuma Nakamura, 2005, cond-mat/0510425.

Anomalous phase diagram of ferroelectric (Ba,Ca)TiO3 single crystals with giant electromechanical response.

M. Itoh, S. Koshihara, S. Tsuneyuki, 2008, Physical review letters.

Ferromagnetism above 1000 K in a highly cation-ordered double-perovskite insulator Sr3OsO6

Hideki Yamamoto, Y. Taniyasu, S. Tsuneyuki, 2018, Nature Communications.

First-principles study of phonon anharmonicity and negative thermal expansion in ScF3

Terumasa Tadano, Ryosuke Akashi, R. Akashi, 2018, Physical Review Materials.

New pressure-induced structural transformations in silica obtained by computer simulation

Hideo Aoki, Masaru Tsukada, M. Tsukada, 1989, Nature.

Proposed synthesis path for heterodiamond BC 2 N

Satoshi Itoh, Tadashi Ogitsu, S. Itoh, 1997 .

Tn ← T1 absorption spectra of urethane substituted polydiacetylene in solutions at several pH values

Takayoshi Kobayashi, T. Kotaka, S. Tsuneyuki, 1985 .

Optimization of the Jastrow factor using the random-phase approximation and a similarity-transformed Hamiltonian: application to band-structure calculation for some semiconductors and insulators.

K. Sodeyama, S. Tsuneyuki, M. Ochi, 2014, The Journal of chemical physics.

Mechanism of electron attachment to van der Waals clusters: Application to carbon dioxide clusters

M. Tsukada, S. Tsuneyuki, T. Kondow, 1987 .

Theory of Electron Attachment of Van der Waals Microclusters

M. Tsukada, S. Tsuneyuki, H. Kageshima, 1987 .

Quasiresonant charge-exchange and reionization in low energy He+ scattering from Sn

M. Aono, M. Tsukada, R. Souda, 1987 .

Relativistic density functional theory with finite-light-speed correction for the Coulomb interaction: a non-relativistic-reduction-based approach

R. Akashi, S. Tsuneyuki, T. Naito, 2019, Journal of Physics B: Atomic, Molecular and Optical Physics.

Ground-state correlation energy for the homogeneous electron gas calculated by the transcorrelated method

N. Umezawa, S. Tsuneyuki, 2004 .

A practical treatment for the three-body interactions in the transcorrelated variational Monte Carlo method: application to atoms from lithium to neon.

T. Chikyow, N. Umezawa, K. Shiraishi, 2005, The Journal of chemical physics.

Excited electronic state calculations by the transcorrelated variational Monte Carlo method: application to a helium atom.

N. Umezawa, S. Tsuneyuki, 2004, The Journal of chemical physics.

Molecular dynamics simulation of silica with a first-principles interatomic potential

S. Tsuneyuki, 1996 .

Pressure-Induced Structural Transformations and Diffusion Mechanism in Silica

S. Tsuneyuki, 1992 .

Strain effects on the magnetic anisotropy of Y2Fe14B examined by first-principles calculations

T. Ozaki, Z. Torbatian, Y. Gohda, 2014 .

Possible electronic entropy-driven mechanism for non-thermal ablation of metals

Yuta Tanaka, S. Tsuneyuki, 2017, 1707.00410.

Band effect on the charge exchange process at solid surfaces

M. Tsukada, S. Tsuneyuki, N. Shima, 1987 .

R. Arita, S. Tsuneyuki, M. Ochi, 2017, Physical review letters.

Efficient algorithm of the transcorrelated method for periodic systems.

R. Sakuma, K. Sodeyama, S. Tsuneyuki, 2012, The Journal of chemical physics.

Unsaturated cyclic-hydrocarbon molecules on a Si(0 0 1) surface: A first-principles approach

S. Tsuneyuki, K. Akagi, 2001 .

Pressure‐Lnduced Phase Transitions in Rutile‐Type Crystals

S. Tsuneyuki, Y. Yamada, Y. Matsui, 2013 .

Second-order Møller–Plesset perturbation theory for the transcorrelated Hamiltonian applied to solid-state calculations

S. Tsuneyuki, M. Ochi, 2015 .

Magnetic properties of nanographite with modified zigzag edges

K. Kusakabe, S. Tsuneyuki, K. Akagi, 2004 .

Indication of flat-band magnetism in theoretically designed nanographite with modified zigzag edges

K. Kusakabe, S. Tsuneyuki, K. Akagi, 2004 .

Nanotube-based molecular magnets with spin-polarized edge states

K. Kusakabe, N. Suzuki, S. Tsuneyuki, 2004 .

Defining a well-ordered Floquet basis by the average energy

R. Akashi, S. Tsuneyuki, Cristian M. Le, 2020, 2005.05631.

N. Umezawa, S. Tsuneyuki, 2003 .

Electronic structure and charge density wave state in polytypes of NbSe2

S. Tsuneyuki, Akihito Kikuchi, 1998 .

Doping-induced phase transitions in ferroelectric BaTiO 3 from first-principles calculations

Toshimasa Suzuki, S. Tsuneyuki, Y. Iwazaki, 2012 .

Quantum distribution of protons in solid molecular hydrogen at megabar pressures

T. Miyake, H. Kitamura, T. Ogitsu, 2000, Nature.

Interaction of condensed water molecules with hydroxyl and hydrogen groups on Si(001)

S. Tsuneyuki, K. Akagi, M. Kawai, 2005 .

Precursor mediated cycloaddition reaction of ethylene to the Si(100)c(4 x 2) surface.

S. Tsuneyuki, K. Akagi, Y. Yamashita, 2004, Journal of the American Chemical Society.

Structural and chemical property of unsaturated cyclic-hydrocarbon molecules regularly chemisorbed on Si(0 0 1) surface

S. Tsuneyuki, K. Akagi, Y. Yamashita, 2004 .

First-principles study on the strain effect of the Cu(0 0 1)-c(2×2)N self-organized structure

S. Tsuneyuki, Y. Yoshimoto, 2004 .

First-principles investigation of photo-induced desorption of CO and NO from Pt(111)

S. Tsuneyuki, H. Aizawa, 1996 .

Direct observation of the site-specific valence electronic structure at SiO2/Si(111) interface

Yoshiyuki Yamashita, Kazuto Akagi, Tomoyuki Takeuchi, 2006 .

Atomic-layer-resolved bandgap structure of an ultrathin oxynitride-silicon film epitaxially grown on 6H-SiC (0001)

Satoru Tanaka, Y. Tamenori, T. Shirasawa, 2009 .

First-principles study on substitution effects in Nd2(Fe, X)14B

Y. Gohda, S. Tsuneyuki, Y. Tatetsu, 2018, Materialia.

Electron Theory on Grain-Boundary Structures and Local Magnetic Properties of Neodymium Magnets

Y. Gohda, S. Tsuneyuki, Y. Tatetsu, 2018 .

First-Principles Study of the Role of Cu in Improving the Coercivity of Nd-Fe-B Permanent Magnets

Y. Gohda, S. Tsuneyuki, Y. Tatetsu, 2016 .

First-principles study of hydrogen bond symmetrization of phase D under high pressure

J. Tsuchiya, S. Tsuneyuki, T. Tsuchiya, 2005 .

First principles calculation of a high‐pressure hydrous phase, δ‐AlOOH

J. Tsuchiya, S. Tsuneyuki, T. Yamanaka, 2002 .

Chapter 9 – Computer Simulations

Shinji Tsuneyuki, S. Tsuneyuki, 2003 .

Universal two-dimensional characteristics in perovskite-type oxyhydrides ATiO2H (A = Li, Na, K, Rb, Cs).

R. Akashi, N. Sato, S. Tsuneyuki, 2017, The Journal of chemical physics.

Self-consistent phonon calculations of lattice dynamical properties in cubic SrTiO 3 with first-principles anharmonic force constants

S. Tsuneyuki, T. Tadano, 2015, 1506.01781.

Anharmonic force constants extracted from first-principles molecular dynamics: applications to heat transfer simulations

Y. Gohda, S. Tsuneyuki, T. Tadano, 2014, Journal of physics. Condensed matter : an Institute of Physics journal.

First-Principles Lattice Dynamics Method for Strongly Anharmonic Crystals

S. Tsuneyuki, T. Tadano, 2017, 1706.04744.

Emergent Magnéli-type crystal phases and their mixture in pressurized sulfur hydride

R. Arita, R. Akashi, S. Tsuneyuki, 2017 .

Electron Transport Properties and Dielectric Breakdown of Alkyl Monolayers Chemisorbed on a Highly Doped n-Type Si(111) Surface

M. Furuhashi, S. Tsuneyuki, K. Akagi, 2009 .

Long-Range Proton Transport for the Water Reaction on Si(001): Study of Hydrogen-Bonded Systems with a Model Liquid−solid Interface

S. Tsuneyuki, K. Akagi, M. Kawai, 2008 .

Regioselective cycloaddition reaction of alkene molecules with the asymmetric dimer on Si(100)c(4 x 2).

S. Tsuneyuki, K. Akagi, Y. Yamashita, 2007, Journal of the American Chemical Society.

Improved tetrahedron method for the Brillouin-zone integration applicable to response functions

Mitsuaki Kawamura, Yoshihiro Gohda, M. Kawamura, 2014, 2203.15648.

Coexistence of spontaneous polarization and superconductivity in hole-doped oxyhydrides ATiO2H ( A=K,Rb,Cs ): First-principles study

R. Akashi, N. Sato, S. Tsuneyuki, 2020, Physical Review Materials.

Impact of rattlers on thermal conductivity of a thermoelectric clathrate: a first-principles study.

Y. Gohda, S. Tsuneyuki, T. Tadano, 2014, Physical review letters.

Interfacial transmetallation synthesis of a platinadithiolene nanosheet as a potential 2D topological insulator

H. Nishihara, K. Wada, Hiroaki Maeda, 2019, Chemical science.

Reaction mechanism and adsorbed states of cyclohexene on Si(100)(2×1)

S. Tsuneyuki, K. Akagi, Y. Yamashita, 2001 .

Optical Absorption Spectra Calculated from a First-Principles Wave Function Theory for Solids: Transcorrelated Method Combined with Configuration Interaction Singles.

S. Tsuneyuki, M. Ochi, 2014, Journal of chemical theory and computation.

S. Tsuneyuki, 2008 .

Optimization of the Jastrow factor in the correlated wave function of electrons using the first-principles transcorrelated method for solid-state calculations

S. Tsuneyuki, M. Ochi, 2013 .

Electronic Structure Calculations of Solids with a Similarity-Transformed Hamiltonian

R. Sakuma, S. Tsuneyuki, 2006 .

Molecular Dynamics Study of Rutile‐CaCl2‐Type Phase Transition of SiO2

S. Tsuneyuki, Y. Matsui, 2013 .

First-principles study of CO bonding to Pt(111): validity of the Blyholder model

S. Tsuneyuki, Shinji Tsuneyuki, Hideaki Aizawa, 1998 .

N. Umezawa, S. Tsuneyuki, 2003 .

Theoretical investigation on the electronic states localized at grain boundaries in semiconductors

S. Tsuneyuki, Kazuyuki Uchida, 2002 .

Dependence of the Schottky barrier on the work function at metal/SiON/SiC(0001) interfaces identified by first-principles calculations

Y. Ando, Y. Gohda, S. Tsuneyuki, 2012 .

Repeatable Photoinduced Insulator-to-Metal Transition in Yttrium Oxyhydride Epitaxial Thin Films

K. Nishio, I. McKenzie, W. A. MacFarlane, 2022, Chemistry of Materials.

Diversity of hydrogen configuration and its roles in SrTiO3−δ

Y. Gohda, S. Tsuneyuki, Y. Iwazaki, 2014 .

First-Principles Calculations of Structural Changes Induced by Oxygen Vacancies in Tetragonal Phase BaTiO3

Toshimasa Suzuki, S. Tsuneyuki, Tatsuo Sakashita, 2011 .

Perovskite-type oxyhydride with a two-dimensional electron system: First-principles prediction of KTiO2H

N. Sato, S. Tsuneyuki, 2016 .

Structural phase transition of graphene caused by GaN epitaxy

Y. Gohda, S. Tsuneyuki, 2012 .

Trimer effects in fragment molecular orbital-linear combination of molecular orbitals calculation of one-electron orbitals for biomolecules.

Takao Otsuka, Keitaro Sodeyama, Yoshitaka Tateyama, 2013, The Journal of chemical physics.

Computer Simulation for High-Pressure Study of Condensed Matter.

S. Tsuneyuki, 2002 .

Effect of spin fluctuations on superconductivity in V and Nb: A first-principles study

M. Kawamura, R. Akashi, S. Tsuneyuki, 2020, 2010.06796.

Ab initio prediction of structural phase-transition temperature of SrTiO3 from finite-temperature phonon calculation

S. Tsuneyuki, T. Tadano, 2019, Journal of the Ceramic Society of Japan.

Possible "Magnéli" Phases and Self-Alloying in the Superconducting Sulfur Hydride.

R. Arita, R. Akashi, S. Tsuneyuki, 2015, Physical review letters.

Search for Common Minima in Joint Optimization of Multiple Cost Functions pdf

Synge Todo, Daiki Adachi, Naoto Tsujimoto, 2018, Comput. Phys. Commun..

Crystal Structure Prediction Supported by Incomplete Experimental Data

S. Todo, R. Akashi, S. Tsuneyuki, 2017, 1705.08613.

Mechanism of oxide deformation during silicon thermal oxidation

K. Shiraishi, T. Akiyama, S. Tsuneyuki, 2006 .

First-principles interatomic potential of silica applied to molecular dynamics.

Aoki, Matsui, M. Tsukada, 1988, Physical review letters.

Ab initio molecular dynamics study of the Helmholtz layer formed on solid–liquid interfaces and its capacitance

Y. Ando, Y. Gohda, S. Tsuneyuki, 2013 .

Quantum localization of hydrogen atoms in solids

S. Tsuneyuki, 2002 .

Quantum-Mechanical Properties of Protons in Solid Molecular Hydrogen at Megabar Pressures

T. Miyake, H. Kitamura, T. Ogitsu, 2001 .

Microscopic mechanism of ultrashort-pulse laser ablation of metals: a molecular dynamics study incorporating electronic entropy effects

Yuta Tanaka, S. Tsuneyuki, 2023, Journal of Physics D: Applied Physics.

Direct observation of site-specific valence electronic structure at theSiO2∕Siinterface

K. Akagi, K. Mukai, S. Yamamoto, 2005, cond-mat/0506128.

Site-specific Observation of the Valence Electronic Structure at SiO2/Si Interface by Means of Soft X-ray Absorption and Emission Spectroscopy

Shik Shin, S. Tsuneyuki, K. Akagi, 2005 .

Origin of strange vibrational spectra of NO on Pt(111) surface

T. Ohno, S. Tsuneyuki, K. Fukutani, 2007 .

Extended Ensemble Molecular Dynamics for Thermodynamics of Phases

G. Jung, S. Tsuneyuki, Y. Yoshimoto, 2023, 2308.08098.

Isotope effects in the diffusion of hydrogen

T. Miyake, K. Kusakabe, S. Tsuneyuki, 1997 .

Inverse isotope effects in the surface diffusion of atoms

T. Miyake, K. Kusakabe, S. Tsuneyuki, 1996 .

Large intrinsic spin Hall conductivity in orthorhombic tungsten

M. Hayashi, R. Akashi, S. Tsuneyuki, 2023, Physical Review Materials.

Pressure-induced Structural Transformations in Framework Crystal Structures

H. Aoki, S. Tsuneyuki, Y. Matsui, 1991 .