Kiyoyuki Terakura
#139,916
Most Influential Person Now
Kiyoyuki Terakura's AcademicInfluence.com Rankings
Download Badge
Physics
Kiyoyuki Terakura's Degrees
- PhD Physics University of Tokyo
Why Is Kiyoyuki Terakura Influential?
(Suggest an Edit or Addition)Kiyoyuki Terakura's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Room-temperature magnetoresistance in an oxide material with an ordered double-perovskite structure (1998) (1921)
- The Anomalous Hall Effect and Magnetic Monopoles in Momentum Space (2003) (684)
- Carbon Alloy Catalysts: Active Sites for Oxygen Reduction Reaction (2008) (441)
- X-ray absorption analysis of nitrogen contribution to oxygen reduction reaction in carbon alloy cathode catalysts for polymer electrolyte fuel cells (2009) (415)
- Band theory of insulating transition-metal monoxides: Band-structure calculations (1984) (415)
- Intergrain tunneling magnetoresistance in polycrystals of the ordered double perovskite Sr 2 FeReO 6 (1998) (378)
- Charge-transport in tin-iodide perovskite CH3NH3SnI3: origin of high conductivity. (2011) (295)
- Orbital-State-Mediated Phase-Control of Manganites (1999) (254)
- KINETICS OF INITIAL LAYER-BY-LAYER OXIDATION OF SI(001) SURFACES (1998) (237)
- Active sites and mechanisms for oxygen reduction reaction on nitrogen-doped carbon alloy catalysts: Stone-Wales defect and curvature effect. (2014) (229)
- BACKBOND OXIDATION OF THE SI(001) SURFACE : NARROW CHANNEL OF BARRIERLESS OXIDATION (1998) (203)
- Transition-metal monoxides: band or Mott insulators (1984) (196)
- First Principles Molecular Dynamics Study of Ziegler−Natta Heterogeneous Catalysis (1998) (187)
- Theoretical study of hydrogenation process of formate on clean and Zn deposited Cu(1 1 1) surfaces (2001) (172)
- First-principles calculation of the electronic properties of graphene clusters doped with nitrogen and boron: Analysis of catalytic activity for the oxygen reduction reaction (2009) (164)
- Magnetism of iron above the Curie temperature (1983) (148)
- Generalized Slater-Pauling curve for transition-metal magnets (1983) (145)
- ROLE OF COVALENT TIP-SURFACE INTERACTIONS IN NONCONTACT ATOMIC FORCE MICROSCOPY ON REACTIVE SURFACES (1997) (141)
- Surface-tip interactions in noncontact atomic-force microscopy on reactive surfaces: Si(111) (1998) (140)
- A Possible Ground State and Its Electronic Structure of a Mother Material (LaOFeAs) of New Superconductors(Condensed matter : electronics structure and electrical, magnetic, and optical properties) (2008) (134)
- Hydration of alkali ions from first principles molecular dynamics revisited. (2007) (134)
- First-principles molecular-dynamics simulations of a hydrated electron in normal and supercritical water. (2003) (126)
- Hydration properties of magnesium and calcium ions from constrained first principles molecular dynamics. (2007) (125)
- Band theory of the magnetic interaction in MnO, MnS, and NiO (1983) (120)
- A general mechanism underlying ferromagnetism in transition metal compounds (2001) (119)
- Is Hund's Second Rule Responsible for the Orbital Magnetism in Solids? (1998) (118)
- Hydrogen bonding and dipole moment of water at supercritical conditions: a first-principles molecular dynamics study. (2000) (115)
- Interplay between nitrogen dopants and native point defects in graphene (2011) (114)
- Jahn-Teller distortion and magnetic structures in LaMnO{sub 3} (1997) (114)
- Geometric and electronic structures of SiO2/Si(001) interfaces (2001) (112)
- Water at supercritical conditions: A first principles study (2001) (110)
- Hydrogen bond driven chemical reactions: Beckmann rearrangement of cyclohexanone oxime into epsilon-caprolactam in supercritical water. (2004) (100)
- First-principles study on electronic structures and phase stability of MnO and FeO under high pressure (1999) (100)
- Electronic structure of N-doped graphene with native point defects (2012) (98)
- X-ray photoemission spectroscopy analysis of N-containing carbon-based cathode catalysts for polymer electrolyte fuel cells (2011) (93)
- Role of the Zeolitic Environment in Catalytic Activation of Methanol (1999) (88)
- Initial stages of oxidation of (100) and (110) surfaces of iron caused by water (2001) (84)
- Magnetism of amorphous metal-metal alloys (1983) (82)
- Origin of the stability of Ge(105) on si: a new structure model and surface strain relaxation. (2002) (79)
- Orbital and magnetic orderings in localized t 2 g systems, YTiO 3 and YVO 3 : Comparison with a more itinerant e g system LaMnO 3 (1998) (78)
- Total energy of solids: An exchange and random-phase approximation correlation study (2002) (78)
- A Calculation of the Electronic Structure of an Impurity Atom of Non-Transition Element in Nickel (1971) (76)
- Partial densities of states in amorphous Pd 0.81 Si 0.19 (1979) (75)
- Characterization of Metamorphic Phases of Ba2YCu3O9-δ (1987) (73)
- A theory of Fano effects in the electronic structure of d band metals and alloys (1977) (73)
- Band-structure calculations for boron nitrides with three different crystal structures (1987) (69)
- Imaging of all dangling bonds and their potential on the Ge/Si105 surface by noncontact atomic force microscopy. (2004) (68)
- Machine learning reveals orbital interaction in materials (2017) (66)
- Ab initiocalculations of electric-field-induced stress profiles for diamond/c−BN(110) superlattices (2007) (66)
- First-Principles Study of Magnetocrystalline Anisotropy and Magnetization in NdFe12, NdFe11Ti, and NdFe11TiN (2014) (64)
- Effective single-particle potentials for MnO in light of interatomic magnetic interactions: Existing theories and perspectives (1998) (63)
- Two-Electron Oxygen Reduction on Carbon Materials Catalysts: Mechanisms and Active Sites (2017) (62)
- Implications of band-structure calculations for high-Tc related oxides (1988) (62)
- Hyperfine field of positive muon in ferromagnetic nickel (1979) (60)
- Structural distortion and magnetism in transition metal oxides: crucial roles of orbital degrees of freedom (2002) (60)
- Electronic origin of the surface reconstruction of the (001) surface of Cr, Mo and W (1981) (58)
- Dissociative adsorption of formic acid and diffusion of formate on the TiO2(110) surface: the role of hydrogen (2000) (57)
- Enhanced Catalytic Activity of Carbon Alloy Catalysts Codoped with Boron and Nitrogen for Oxygen Reduction Reaction (2010) (57)
- Magnetic Phase Diagram of Ca_2-xSr_xRuO4 Governed by Structural Distortions (2001) (57)
- Indirect contribution of transition metal towards oxygen reduction reaction activity in iron phthalocyanine-based carbon catalysts for polymer electrolyte fuel cells (2012) (57)
- Revisiting magnetic coupling in transition-metal-benzene complexes with maximally localized Wannier functions (2009) (57)
- Molecular orbital calculation of biomolecules with fragment molecular orbitals (2009) (56)
- Theoretical evidence for a new ultra-high-pressure phase of SiO2 (1988) (56)
- Total energy method from many-body formulation. (2002) (56)
- Electronic origin of the surface reconstruction and relaxation of the (001) surface of Mo and W (1981) (55)
- Ab Initio Electronic-Structure Calculations for α-(BEDT-TTF)2I3 (2006) (53)
- Zone Boundary Softening of the Spin-Wave Dispersion in Doped Ferromagnetic Manganites (1999) (52)
- MAGNETIC SPIN ORIGIN OF THE CHARGE-ORDERED PHASE IN MANGANITES (1999) (51)
- Hsc70 ATPase: an insight into water dissociation and joint catalytic role of K+ and Mg2+ metal cations in the hydrolysis reaction. (2006) (51)
- Inverse versus normal NiAs structures as high-pressure phases of FeO and MnO (1997) (50)
- First-principles investigation of tip-surface interaction on a GaAs(110) surface: Implications for atomic force and scanning tunneling microscopies (1999) (50)
- First-principles study on stability and magnetism of NdFe11M and NdFe11MN for M = Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn (2016) (49)
- Possible Oxygen Reduction Reactions for Graphene Edges from First Principles (2014) (48)
- Protonated hydrogen clusters (1997) (48)
- Jahn-Teller distortion and magnetic structure in LaMnO 3 : A first-principles theoretical study with full structure optimizations (2010) (46)
- ANOMALOUSLY LARGE THERMAL EXPANSION AT THE (0001) SURFACE OF BERYLLIUM WITHOUT OBSERVABLE INTERLAYER ANHARMONICITY (1998) (46)
- ORBITAL AND CHARGE ORDERING IN PR1-XCAXMNO3(X=0 AND 0.5) FROM THE AB INITIO CALCULATIONS (1996) (46)
- Defect States Induced by Oxygen Vacancies in Cubic SrTiO3: First-Principles Calculations (2010) (45)
- Static dielectric response and born effective charge of BN nanotubes from ab initio finite electric field calculations (2007) (44)
- First principles calculation of thermodynamic properties of noble-metal alloys (1988) (43)
- A Calculation of the Electronic Structure of an Impurity Atom of Non-Transition Element in Copper (1976) (43)
- Theory of Fano effects in an Aharonov-Bohm ring with a quantum dot (2004) (43)
- A theoretical study of the nuclear spin-lattice relaxations of HCP transition metals (1982) (42)
- Ab initio study of surface structural changes during methanol synthesis over Zn/Cu(111) (1999) (41)
- Dynamical observation of the catalytic activation of methanol in zeolites (1998) (40)
- A Calculation of the Electronic Structure of an Interstitial and a Substitutional Impurity Atom of Boron in Ferromagnetic Nickel (1979) (40)
- Density and temperature dependence of proton diffusion in water: a first-principles molecular dynamics study. (2005) (40)
- Electronic and magnetic properties of La 2 FeCrO 6 : Superexchange interaction for a d 5 -d 3 system (2001) (40)
- First-principles study of the rectifying properties of Pt / TiO 2 interface (2009) (40)
- First-principles study of short range order and instabilities in AuCu, AuAg and AuPd alloys (1991) (39)
- First-principle analysis of the dissociative adsorption of formic acid on rutile TiO2(110) (2000) (39)
- A calculation of the electronic structure of an impurity atom of a non-transition element in ferromagnetic iron (1976) (39)
- Structure and electronic property of Si(100)/SiO 2 interface (1999) (38)
- Adsorption and desorption of NO and CO on a Pt(111)Ge surface alloy (1996) (38)
- Theoretical study of the structural evolution of small hydrogenated silicon clusters: Si6Hx (1996) (38)
- Double-Metal-Ion/Single-Metal-Ion Mechanisms of the Cleavage Reaction of Ribozymes: First-Principles Molecular Dynamics Simulations of a Fully Hydrated Model System. (2005) (38)
- Hyperfine fields and spin-lattice relaxation of impurity nuclei in ferromagnetic transition metals (1981) (38)
- Catalytic role of metal ion in the selection of competing reaction paths: a first principles molecular dynamics study of the enzymatic reaction in ribozyme. (2002) (38)
- Spin canting in three-dimensional perovskite manganites (2001) (38)
- Role of residual transition-metal atoms in oxygen reduction reaction in cobalt phthalocyanine-based carbon cathode catalysts for polymer electrolyte fuel cell (2011) (36)
- Theoretical characterization of X-ray absorption, emission, and photoelectron spectra of nitrogen doped along graphene edges. (2013) (36)
- Local and non-local spin susceptibilities of transition metals (1982) (36)
- Effect of Hydrogen Termination on Carbon K-Edge X-ray Absorption Spectra of Nanographene (2011) (35)
- Systematic Variation of Hyperfine Field and Relaxation Time of Impurity Nuclei in Ferromagnetic Nickel. I. Case of Substitutional Heavy Nuclei (1980) (34)
- Nitrogen as the best interstitial dopant among X =B , C, N, O, and F for strong permanent magnet NdFe 11 Ti X : First-principles study (2015) (34)
- Indirect Four-Electron Oxygen Reduction Reaction on Carbon Materials Catalysts in Acidic Solutions (2017) (33)
- Effect of tip morphology on image formation in noncontact atomic force microscopy: InP(110) (2001) (33)
- First-principles simulation of atomic force microscopy image formation on a GaAs(110) surface: Effect of tip morphology (2001) (33)
- First-principles molecular dynamics study of alkali-metal adsorption on a Si(001) surface (1993) (32)
- GWquasiparticle band structure ofYH3 (2000) (32)
- Erratum: “Analysis of Screening Mechanisms for Polar Discontinuity for LaAlO3/SrTiO3 Thin Films Based on Ab initio Calculations” (2008) (32)
- Erratum: “Ab Initio Electronic Structure Calculation for Single-Component Molecular Conductor Au(tmdt)2 (tmdt = Trimethylenetetrathiafulvalenedithiolate)” (2005) (31)
- Theory of the electronic origin of the surface reconstruction of the (001) surface of Mo and W (1979) (31)
- The Approximate Expression of Green's Function for the Calculation of Electronic Structure in Metals and Alloys (1969) (31)
- PROTON-INDUCED PLASTICITY IN HYDROGEN CLUSTERS (1997) (30)
- First-principles study of spontaneous polarization in tetrathiafulvalene-p-chloranil (TTF-CA) (2010) (30)
- SIMULATION OF TIP-SURFACE INTERACTIONS IN ATOMIC FORCE MICROSCOPY OF AN INP(110) SURFACE WITH A SI TIP (1999) (30)
- A Calculation of the Electronic Structure of an Impurity Atom of Non-Transition Element in Transition Metals –The Nuclear Spin-Lattice Relaxation Time of an Impurity Atom (Al and Cu) in Pd– (1973) (29)
- Theoretical analysis of magnetic coupling in sandwich clusters V_n(C_6H_6)_{n+1} (2007) (29)
- Orbital Dependent Phase Control in Ca2-xSrxRuO4 (2004) (29)
- Crystal structures and physical properties of single-component molecular conductors consisting of nickel and gold complexes with bis(trifluoromethyl)tetrathiafulvalenedithiolate ligands (2005) (29)
- Effect of Nitrogen Doping on the Migration of the Carbon Adatom and Monovacancy in Graphene (2015) (28)
- Electronic Structures of Single Component Molecular Metals Based on Ab initio Calculation(Condensed matter: electronic structure and electric, magnetic, and optical properties) (2008) (28)
- Selective nitrogen doping in graphene: Enhanced catalytic activity for the oxygen reduction reaction (2011) (28)
- Resonance Orbital, Off-Resonance Orbital and Pseudo-Greenian (1970) (28)
- Distribution of magnetic moments near the Fe-V interface: band-structure calculation and local-environment effect (1984) (27)
- Hyperfine fields in transition metals (1981) (27)
- Ziegler Natta heterogeneous catalysis by first principles computer experiments (1999) (27)
- Methanol in microporous materials from first principles (1999) (26)
- Car—Parrinello study of Ziegler—Natta heterogeneous catalysis: stability and destabilization problems of the active site models (2002) (26)
- Convergent recursive O(N) method for ab initio tight-binding calculations (2001) (25)
- First-principles calculation of heats of formation for Au-Cu, Au-Pd and Au-Ag alloys with thermal vibration effects (1993) (25)
- Structural transformation of methane hydrate from cage clathrate to filled ice (2003) (25)
- A Possible Origin of Carrier Doping into DNA (2004) (25)
- Atomic arrangement of alkali adatoms on the Si(001)−2 × 1 surface (1991) (23)
- Thermodynamics of catalytic formation of dimethyl ether from methanol in acidic zeolites. (2001) (23)
- Optical investigations of the charge gap in orbital-ordered La 1/2 Sr 3/2 MnO 4 (1999) (23)
- QUANTITY MEASURED IN FREQUENCY-SHIFT-MODE ATOMIC-FORCE MICROSCOPY : AN ANALYSIS WITH A NUMERICAL MODEL (1999) (23)
- Calculation of elastic constants of BCC transition metals: tight-binding recursion method (1984) (23)
- Electronic Structure of Novel Superconductor Ca4Al2O6Fe2As2 (2010) (23)
- Rebonded SB step model of Ge/Si(105)1×2: A first-principles theoretical study (2002) (22)
- Static structure and dynamical correlations in high pressure H2S (1999) (22)
- Relativistic Dynamical Theory of Electron Diffraction (1966) (22)
- Theory of hyperfine interactions in metals (2013) (22)
- First principles study of thermal decomposition of alkyl–gallium and tertiary butylarsine (2000) (22)
- Interatomic Potential and Structural Stability (1993) (22)
- First-Principles Study of Structural and Magnetic Properties of R(Fe,Ti)12 and R(Fe,Ti)12N (R = Nd, Sm, Y) (2015) (22)
- Systematic Variation of Hyperfine Field and Relaxation Time of Impurity Nuclei in Ferromagnetic Nickel. II. Case of Light Nuclei (1980) (22)
- Single-Component Molecular Metals as Multiband π-d Systems(Condensed matter: electronic structure and electrical, magnetic, and optical properties) (2008) (22)
- Anisotropic optical conductivities due to spin and orbital ordering in LaVO3 and YVO3: First-principles studies (2002) (21)
- Theoretical study of orbital ordering in YTiO3 (1997) (21)
- Structural phase transition on Si(001) and Ge(001) surfaces (1995) (21)
- Covalent ferroelectricity in hydrogen-bonded organic molecular systems (2006) (21)
- Novel mixture model for the representation of potential energy surfaces. (2016) (21)
- Electronic band structure of YBa2Cu4O8 (1990) (20)
- Spin, charge, and orbital ordering in La0.5Sr1.5Mno4. (2001) (20)
- Electronic band structure and lattice distortion in perovskite transition-metal oxides (1997) (19)
- Global search for low-lying crystal structures using the artificial force induced reaction method : A case study on carbon (2017) (19)
- An analysis of the spin-lattice relaxation of cubic transition metals (1981) (19)
- Abnormal quasiparticle shifts inCaB6 (2002) (18)
- Spin and orbital polarizations around oxygen vacancies on the (001) surfaces of SrTiO3 (2000) (18)
- Two pressure-induced superconducting transitions in SnBi2Se4 explored by data-driven materials search: new approach to developing novel functional materials including thermoelectric and superconducting materials (2018) (18)
- Desorption of SiO molecule from the Si(100) surface (2001) (18)
- Breaking the scaling relations for oxygen reduction reaction on nitrogen-doped graphene by tensile strain (2018) (18)
- Analysis of atomic configuration near the interface in the vacuum-deposited Fe-V system (1985) (17)
- Transition‐metal monoxides: Itinerant versus localized picture of superexchange (1984) (17)
- Surface magnetic phase diagram of tetragonal manganites (2001) (17)
- CORRIGENDUM: An analysis of the spin-lattice relaxation of cubic transition metals (1984) (17)
- First-principles studies of tip-sample interaction and STM-AFM image formation on TiO 2 ( 110 ) − 1 × 1 and TiO 2 ( 110 ) − 1 × 2 surfaces (2002) (16)
- Initial oxide-growth process on the Si(100) surface (1999) (16)
- A Calculation of the Electronic Structure of Palladium Containing an Impurity : Spin Paramagnetic Susceptibility (1979) (16)
- Orbital magnetism in FeO (1998) (16)
- A Calculation of the Electronic Structures of Thin Films of Nickel and Iron with a Tight-Binding Model (1975) (16)
- Si 2p core-level shifts at the As/Si(001) and Sb/Si(001) surfaces (1997) (15)
- Orbital physics in ruthenates: first-principles studies (2005) (15)
- Pressure-induced structural and chemical changes of solid HBr (1999) (15)
- Tip–surface interactions in noncontact atomic force microscopy on reactive surfaces (2000) (14)
- Mechanism of covalency-induced electric polarization within the framework of maximally localized Wannier orbitals (2015) (14)
- Spin-polarized field emission from Ni(001) and Ni(111) surfaces (2006) (14)
- Jahn-Teller distortion and magnetic structures in LaMnO3 (1998) (14)
- Probing carbon edge exposure of iron phthalocyanine-based oxygen reduction catalysts by soft X-ray absorption spectroscopy (2013) (14)
- Localized versus itinerant character of d electrons in NiS: Photoemission spectroscopic study (1987) (14)
- Phase diagram of LaVO_3 under epitaxial strain: Implications for thin films grown on SrTiO_3 and LaAlO_3 substrates (2010) (14)
- Energy-band analysis of ordered Fe and Co compounds: Implications for amorphous ferromagnets (1984) (14)
- The electronic structure of non-transition element impurity atoms in iron and nickel (1977) (14)
- Pressure Effects on Hydrogen Bonding in the Disordered Phase of Solid HBr (1998) (14)
- Electronic structure of the alkali-metal overlayers on the π-bonded Si(111)2×1 surface (1986) (13)
- Calculation of magnetic moment distributions in multilayered films (1983) (13)
- PLANE-WAVE-BASIS PSEUDOPOTENTIAL CALCULATIONS OF THE SURFACE RELAXATIONS OF TI(0001) AND ZR(0001) (1997) (13)
- Chemical interactions in noncontact AFM on semiconductor surfaces: Si(111), Si(100) and GaAs(110) (1999) (13)
- Study on the oxygen adsorption property of nitrogen-containing metal-free carbon-based cathode catalysts for oxygen reduction reaction (2012) (13)
- Data-driven exploration of new pressure-induced superconductivity in PbBi2Te4 (2018) (13)
- Systematic Variation of Hyperfine Field and Relaxation Time of Substitutional Impurity Nuclei in Ferromagnetic Iron (1981) (12)
- First principles calculation of the free energy barrier for the reaction of methanol in a zeolite catalyst (2001) (12)
- First-principles calculations for the magnetic phase diagram in electron-doped CaMnO 3 under compressive and tensile strains (2010) (12)
- STM–AFM image formation on TiO2(1 1 0) 1×1 and 1×2 surfaces (2002) (12)
- First-Principles Electronic-Structure Study for Organic Ferroelectric Tetrathiafulvalene– p-Bromanil (2010) (12)
- GW quasiparticle band structure of CaB6 (2002) (12)
- Relativistic correction of the contact interaction in the nuclear spin-lattice relaxations of HCP transition metals (1983) (12)
- Surface topography of theSi(111)−7×7reconstruction (2000) (12)
- Focus on materials genome and informatics (2017) (11)
- Stability and electronic structure of Ge(1 0 5)1 × 2: a first-principles theoretical study (2005) (11)
- Density of States of fcc d Band of Thin Films (1973) (11)
- Computational study of positron annihilation parameters for cation mono-vacancies and vacancy complexes in nitride semiconductor alloys (2019) (11)
- Exotic Ferroelectricity in Tetrathiafulvalene-p-Chloranil: Anomalous Effective Charges and a Picture in the Framework of Maximally Localized Wannier Orbitals (2014) (11)
- Structural and vibrational properties of added-row reconstructions on O/Cu(110) and O/Ag(110) surfaces (1999) (11)
- Atomic and molecular processes on Si(001) and Si(111) surfaces (1997) (10)
- Frequency shift and energy dissipation in non-contact atomic-force microscopy (2000) (10)
- Ab Initio Calculation of Phase Stability of Noble-Metal Alloys (1991) (10)
- Comments on calculation of surface reconstruction of Mo (001) and W (001) (1984) (10)
- Theoretical studies of the electronic and optical properties of permethyl‐oligosilanes (1996) (10)
- Hydrogenation-induced structural evolution of small silicon clusters: The case of Si6Hx+ (1998) (9)
- Fano effect and hyperfine field of a non-transition impurity in ferromagnetic transition metals (1979) (9)
- An analysis of phonon anomalies due to d-band effects in transition metal compounds -effects of electron-phonon matrix elements (1978) (9)
- Tailoring Magnetic Properties in Transition Metal-Benzene Sandwich Clusters : Ways to Design Molecular Magnets(Atomic and molecular physics) (2008) (9)
- Interplay between Oxidized Monovacancy and Nitrogen Doping in Graphene (2014) (9)
- Magnetism, Orbital Ordering and Lattice Distortion in Perovskite Transition-Metal Oxides (2007) (8)
- A Possible Ground State and Its Electronic Structure of LaFeAsO (2008) (8)
- Electronic Origin of Distortion of Oxygen Octahedron in (La1-xMx)2CuO4 with M=Ca, Sr and Ba (1987) (8)
- Data-driven Exploration of New Pressure-induced Superconductivity in PbBi$_2$Te$_4$ with Two Transition Temperatures (2018) (8)
- Nuclear Magnetic Resonance of V in PdV and Sc in PdSc and PtSc –Experiment and Theory– (1974) (8)
- Strong ferromagnetism and weak antiferromagnetism in double perovskites : Sr 2 Fe M O (2001) (8)
- NMR Chemical Shifts of 15N-Bearing Graphene (2014) (7)
- Electronic States of Single-Component Molecular Conductors [M(tmdt)2] (2013) (7)
- Electronic band structure of La1 − xBaxMnO3 (1995) (7)
- Structure and dynamics of atomic hydrogen on NiAl(110) (2002) (7)
- 24aYF-10 Spin-canting in lightly electron-doped CaMnO_3 (2012) (7)
- Electronic Band Structures of LaMO3 (M = Ti, V, Cr,..., Ni, Cu) in the Local Spin-Density Approximation (1995) (7)
- Successful and unsuccessful stories of first-principles calculations for transition-metal oxides (2002) (7)
- Data-driven exploration for pressure-induced superconductors using diamond anvil cell with boron-doped diamond electrodes and undoped diamond insulating layer (2020) (7)
- Ab initio electronic structure study for TTF-TCNQ under uniaxial compression (2004) (7)
- (DI-DCNQI)2CU AS A UNIQUE MEMBER OF THE DCNQI-CU FAMILY : A THEORETICAL STUDY OF HIGH-PRESSURE PHASES (1997) (6)
- Photoelectron spectra of YBa2Cu3Ox (x=6.9 and 6.0) (1989) (6)
- Structures and Physical Properties of Highly Conducting Single-Component Molecular Conductors Containing Se Atoms (2009) (6)
- Orbital Degeneracy and Magnetism of Perovskite Manganese Oxides (2003) (6)
- Total energy from the many-body perturbation approach with a model spectral function: An application to simple metals (2001) (6)
- Crystal Growth, Structural Analysis, and Pressure-Induced Superconductivity in a AgIn5Se8 Single Crystal Explored by a Data-Driven Approach. (2019) (6)
- First-principles calculation of L10-disorder transition temperature for Au-Pd alloy (1990) (6)
- Self-Interaction-Corrected Local-Spin-Density-Functional Theory for Strongly Correlated Electron Systems (1992) (6)
- Hydrogen Elimination and Solid-State Reaction in Hydrogen-Bonded Systems under Pressure: The Case of HBr (2000) (5)
- Electronic structure calculations for high-Tc oxides (1987) (5)
- Orbital and charge orderings and magnetism in perovskite-type transition-metal oxides (1999) (5)
- Non-collinear magnetism in distorted perovskite compounds (1997) (5)
- Large Timesteps in First-Principles Molecular Dynamics Simulations (2001) (5)
- Single-Component Molecular Metals as Multiband \pi-d Systems (2008) (5)
- Phase stability and magnetic property of LaCo1 − xNixO3 (1995) (5)
- Aryasetiawan, Miyake, and Terakura Reply: (2003) (5)
- Car-Parrinello Simulation of Water at Supercritical Conditions (2000) (5)
- Hydrogen-induced instability of the Ge(105) surface. (2005) (5)
- Recreation of the periodic table with an unsupervised machine learning algorithm (2019) (5)
- Defect States Due to Silicon Dangling Bonds at the Si(100)/SiO 2 Interface and the Passivation by Hydrogen Atoms (1999) (4)
- Contrast mechanism in non-contact AFM on reactive surfaces (1998) (4)
- Analysis of Screening Mechanisms for Polar Discontinuity for LaAlO_3/SrTiO_3 Thin Films Based on Ab initio Calculations(Condensed matter: electronic structure and electrical, magnetic, and optical properties) (2008) (4)
- STRUCTURAL AND ELECTRONIC PROPERTIES OF SI1-XCX ALLOYS AND THE BAND ALIGNMENT IN SI1-XCX/SI(001) HETEROSTRUCTURE (1999) (4)
- Data-driven Exploration of Pressure-Induced Superconductivity in AgIn$_{5}$Se$_{8}$ (2019) (4)
- Frontiers in electronic materials : a collection of extended abstracts of the nature conference frontiers in electronic materials, June 17th to 20th 2012, Aachen, Germany (2012) (4)
- Effect of tip morphology on AFM images (2001) (3)
- A note on the solubility and the heat of solution of impurities in BCC transition metals (1977) (3)
- Description Phase diagram of LaVO3 under epitaxial strain: Implications for thin films grown on SrTiO3 and LaAlO3 substrates (2011) (3)
- The Hyperfine Field of the Positive Muons in the Ferromagnetic Transition Metals (1983) (3)
- The C-type defect on Si(001) as a hydrogen-vacancy complex (1999) (3)
- A regression-based feature selection study of the Curie temperature of transition-metal rare-earth compounds: prediction and understanding (2017) (3)
- Electron-phonon matrix element: Friedel sum rule and modified rigid-muffin-tin approximation (1985) (3)
- Hydrogenation Effects on Structures of Silicon Clusters (1995) (3)
- Experimental Observation of Pressure-Induced Superconductivity in Layered Transition-Metal Chalcogenides (Zr,Hf)GeTe4 Explored by a Data-Driven Approach (2020) (2)
- Local-density band structure of Y-Ba-Cu oxides (1991) (2)
- Publisher's Note: Jahn-Teller distortion and magnetic structure in LaMnO 3 : A first-principles theoretical study with full structure optimizations [Phys. Rev. B 82 , 045124 (2010)] (2010) (2)
- Important Descriptors and Descriptor Groups of Curie Temperatures of Rare-earth Transition-metal Binary Alloys (2018) (2)
- Systematic structures in the K emission bands of the 3d metals (1983) (2)
- First Principles Molecular Dynamics Study of Catalysis for Polyolefins: the Ziegler-Natta Heterogeneous System. (2002) (2)
- Optical Investigations of Charge Gap in Orbital Ordered La1/2Sr3/2MnO4 (2008) (2)
- Convergent recursive O(N) calculations for ab initio tight-binding (2001) (2)
- Maximally localized Wannier function within linear combination of pseudo-atomic orbital method: Implementation and applications to transition-metal-benzene complex (2009) (2)
- Electronic Structure of Cu(tmdt)2 Studied with First-Principles Calculations (2012) (2)
- Atomic and Electronic Properties of Small Hydrogenated Silicon Clusters: Si 6 H 2 m and Si 6 H + 2 m +1 (1996) (2)
- Machine learning reveals orbital interaction in crystalline materials (2017) (2)
- Theory of initial oxidation stages on Si(100) surfaces by spin-polarized generalized gradient calculation (1995) (2)
- A systematic study of relationship between the Fe–As network and electronic structures of SrFe2As2 (2010) (2)
- Theoretical Analysis of Magnetic Coupling in Sandwich Clusters V_n(C_6H_6)_ (Atomic and molecular physics) (2008) (2)
- First-Principles Study of Polarizability Distributions for LaAlO3/SrTiO3 Superlattices (2010) (2)
- First‐principles calculations of spontaneous polarization for TTF‐QBrCl3 (2012) (2)
- Structure models of the “c-type” defect on si(001) (1996) (2)
- Hydrogen Bonding of Hydrogen Halides and Its Pressure Dependence (2000) (1)
- Structures and Electronic States of Si/SiO2 Interface (1999) (1)
- Prediction of positron-annihilation parameters for vacancy-type defects in ternary alloy semiconductors by data-scientific approach (2017) (1)
- PRESSURE-INDUCED STRUCTURAL CHANGES OF HBR (1999) (1)
- Acceleration of the First-Principles Calculations with Population Analysis (2002) (1)
- Dielectric Response and Born Dynamic Charge of BN Nanotubes from Ab Initio Finite Electric Field Calculations (2007) (1)
- Simulations for structural properties and crystal growth on Si(001) surface (1996) (1)
- 30aXE-4 First-principles studies of STM-AFM image formation on TiO_2(110)-1×1 and 1×2 surfaces (2001) (1)
- Analysis of Electronic Polarization of Tetragonal BaTiO 3 (2015) (1)
- Alkali-Metal Adsorption on the Si(001) Surface (1993) (1)
- Characterization of the High T_c Superconductor (Ba_ Y_ )CuO_ (1987) (1)
- GW study of half-metallic electronic structure of La 0 . 7 Sr 0 . 3 MnO 3 (2002) (1)
- First principles calculation of c/a for first kind antiferromagnets (1996) (1)
- Hydrogen Elimination and Solid‐State Reaction in Hydrogen‐Bonded Systems under Pressure: The Case of HBr. (2001) (1)
- Electronic Structures of Non-Pt Carbon Alloy Catalysts for Polymer Electrolyte Membrane Fuel Cells Revealed by Synchrotron Radiation Analyses (2011) (1)
- Structural Phase Transition on the W(001) Surface (1992) (1)
- First-Principles Electronic-Structure Study for TTF-TCNQ under Hydrostatic Pressure (2010) (1)
- First-Principles Electronic Theory on a Possible High-Pressure Phase of Silica (1990) (1)
- First-Principles-Molecular-Dynamics Method and Its Application to the Studies of Clean and Alkali-Metal Adsorbed Si (001) Surfaces (1993) (1)
- Structures and energetics of Si6Hx and Si6H+x clusters (1997) (1)
- Erratum: "Electronic Structures of Single Component Molecular Metals Based on Ab initio Calculation" [J. Phys. Soc. Jpn. 77, 024702 (2008)] (2014) (1)
- Chemical Interaction in NC-AFM on Semiconductor Surfaces (2002) (1)
- K Emission Band of Ferromagnetic Ni (1982) (1)
- Characterization of the High Tc Superconductor (Ba0.7Y0.3)CuO3-δ (1987) (1)
- Electronic Structure and Excitations of Metal Overlayer on Semiconductor Surfaces (1989) (1)
- Electronic structure calculation and materials science. (1987) (0)
- First Principles Simulations of Nanoindentation and Atomic Force Microscopy on Silicon Surfaces (1995) (0)
- THEORETICAL STUDY ON BAND-GAP CHARACTER OF (Si)m/(Ge)n STRAINED SUPERLATTICES (1991) (0)
- Phenomenological Calculation of Thermodynamic Properties in Cu-Au Disorder Phase (1986) (0)
- Development of new pavement base course material using high proportion of steelmaking slag properly combined with air-cooled and granulated blast furnace slags (1989) (0)
- An Application of the Car-Parrinello Method to a Study of Alkali-Metal Adsorbed Si(001) Surface (1992) (0)
- Theories on metallic superlattices (1987) (0)
- A NEW APPROACH TO THE AB INITIO CALCULATION OF ELECTRONIC STRUCTURE OF TRANSITION METALS AND THEIR ALLOYS (1971) (0)
- Low-temperature Spin Dynamics of Doped Manganites: Roles of Mn-t 2g and E G and O-2p States Typeset Using Revt E X (2008) (0)
- 3p-J-11 Electronic Structure of Pt(111)-Ge Surface Alloy and NO Adsorption (1996) (0)
- First-principles calculation of polarizability in ( LaAlO 3 ) n / ( SrTiO 3 ) n ( n = 1-5 ) superlattices (2010) (0)
- Growth Mechanism of Si Dimer Rows on Si(001) (1995) (0)
- Orbital-state-mediated phase-control of manganites as demonstrated by first-principles calculations (2000) (0)
- Electronic Structure of La_2CuO_4 : IV. Theories (1988) (0)
- First-principles theoretical study on the atomic and electronic structures of(DI-DCNQI)_2Cu under high pressure (1996) (0)
- From Analysis to Prediction, from Prediction to Design: —Materials Informatics—@@@—マテリアルズ・インフォマティクス— (2015) (0)
- 30a-PS-8 First principles spin-polarized GGA calculation on oxidation of Si(001) surfaces (1995) (0)
- Examples of Using the VPP 500 in JRCAT v (1997) (0)
- First Principles Studies of Electronic Structure and Mechanical Properties of Metallic Alloys (1994) (0)
- 5p-D-9 Application for constant pressure problems by using the first Principles MD method (1994) (0)
- Oxygen Adsorption Characteristics of Nitrogen-Doped Graphite Revealed By N 1s X-Ray Absorption Spectroscopy (2013) (0)
- In Operando Soft X-Ray Emission Spectroscopy of Iron Phthalocyanine-Based Oxygen Reduction Catalysts for Polymer Electrolyte Fuel Cells (2013) (0)
- 25aYG-4 First-principles calculations of local electronic polarizabilities on LaAlO_3/SrTiO_3 superlattices (2009) (0)
- An Introduction to an Electronic Theory of Metallic Cohesion (1983) (0)
- Optimum Adsorption Sites and Electronic Structure of Alkali-Adsorbed Si(001) Surfaces (1992) (0)
- Simulation of Initial Stages of the Methanol to Gasoline Process in Acidic Zeolites (2000) (0)
- Electronic Structure Analysis for Proteins on the FMO Method (2009) (0)
- Molecular Dynamics Simulations for Molecular Beam Epitaxy (1990) (0)
- Electronic structure and superexchange interaction in La_2FeCrO_6 (2001) (0)
- 30a-ZD-11 Adsorption of Al and Ga on Si(100) Surface (1991) (0)
- Present Status of the First-Principles Electronic Structure Calculations for the Strongly Correlated Transition-Metal Oxides (1999) (0)
- First principles study of doping effects in NdFe$_{11}$Ti permanent magnet compound (2015) (0)
- On charge and orbital ordering (2002) (0)
- Surface topography of Si(111)–7×7 reconstruction: first-principles investigations (2001) (0)
- 29p-G-12 Proton Induced Plasiticity in Hydrogen Clusters (1997) (0)
- Materials Research by Information Integration: from analysis-type research to exploration-type one (2016) (0)
- Electronic structure of superconducting oxide-effect of non-metallic elements (1987) (0)
- Physics Meets Mineralogy: First-Principles Theoretical Study of the High-Pressure Phases of MnO and FeO: Normal and Inverse NiAs Structures (2000) (0)
- Overview of Material Research by Information Integration Initiative ( MI 2 I ) (2016) (0)
- Technical Report of ISSP Ser. A: Number 2662 (1993) (0)
- Non-collinear magnetism in distorted perovskite compounds 3 (0)
- Interfacial Structures of SiO2/Si (1998) (0)
- Localized Orbital Approach to Carbon Clusters (1987) (0)
- 29a-L-10 Orbital Magnetism in Band Structure Calculations (1997) (0)
- :An Impurity of Non-Transition Element (1981) (0)
- Observation of all dangling bond states and potential variation among them by noncontact atomic force microscopy (2005) (0)
- Mechanisms of Oxygen Reduction Reactions for Carbon Alloy Catalysts via First Principles Molecular Dynamics (2015) (0)
- Prediction of Crystal Structures with First Principles Calculations (2002) (0)
- Roles of Iron in Metal-Phthalocyanine Based Carbon Alloy Catalysts for Polymer Electrolyte Fuel Cells Investigated by X-Ray Absorption Spectroscopy (2010) (0)
- First-principles study of chemical reactions at metal surfaces (2000) (0)
- 31p-PSA-12 Electronic structure of Mn by use of GGA (1993) (0)
- Double-exchange model for bilayered manganites (2001) (0)
- Ab Initio Molecular Dynamics Study of Al, Ga and Si Adsorption on the Si(001) Surface (1993) (0)
- Atomistic simulation of Si oxidation (1999) (0)
- Canted Antiferromagnetism in Electron-Doped CaMnO$_3$ under Epitaxial Strain (2013) (0)
- First-principles electronic strucure calculations for (anti-) ferroelectric Materials (1995) (0)
- Computational physics in 20th century and its future-from "computer simulations"in condensed matter physics to "computational physics"- (2000) (0)
- The d states in transition metals and alloys (Proceedings Int. Symposium Japan Oct.29-Nov.3 1978) (1978) (0)
- Attempts to Go beyond the Local-Spin-Density Approximation in the Density-Functional Formalism (1993) (0)
- Surface and Interface of Double Oxides. Present and Future of Surfaces of Double Oxides Viewed from Theorist's Angle. (2000) (0)
- Erratum: Analysis of Screening Mechanisms for Polar Discontinuity for LaAlO3/SrTiO3 Thin Films Based on Ab initio Calculations [J. Phys. Soc. Jpn. 77 (2008) 104706] (2009) (0)
- Anisotropic Behavior of Permittivity of Tetragonal-phase BaTiO3 :A First-Principles Study (2008) (0)
- Soft X-ray Absorption Spectroscopy of Carbon Alloy Catalysts for Oxygen Reduction Reaction (2010) (0)
- The GW approximation: Theory and application to YH3 (2000) (0)
- Electron theory of interstitial dopant dependence of magnetic properties in NdFe11TiX (X= B, C, N, O, F) (2015) (0)
- Spin-Canting Mediated Metallic State in Lightly Electron-Doped CaMnO 3 (2012) (0)
- Oxygen Reduction Reaction Activity and Chemical Structure of Fe-contained Carbon Alloy Cathode Catalyst for PEFC (2009) (0)
- Synchrotron Radiation Analyses of Residual Cobalt in Carbon Alloy Cathode Catalysts for Polymer Electrolyte Fuel Cells (2009) (0)
- 29p-T-4 Thermal expansion of the Be(0001)surface (1997) (0)
- Lattice Distortion and Magnetism of LaMnO 3 perovskite (1996) (0)
- Electronic Structure Calculations for High-T_c Oxides : IV. Theories (1988) (0)
- Theoretical study of nuclear spin lattice relaxation in hcp transition metals (1983) (0)
- Characteristics of Oxygen Adsorption on Nitrogen Doped HOPG Revealed by X-ray Absorption Spectroscopy (2012) (0)
- Poster: Electronic Structure, Lattice Dynamics, and Transport (2013) (0)
- Structural optimization of molecular solids with ab initio calculations (2003) (0)
- 26a-YM-3 First Principles Molecular Dynamics Simulations of Catalysis Reactions for Heterogeneous Ziegler-Natta Systems (1998) (0)
- Design of High Elastic Modulus Alloy Using First Principles Electronic Theory (1990) (0)
- Effect of Acid Washing for Residual Transition Meal in Iron Phthalocyanine-Based Carbon Alloy Catalysts (2009) (0)
- Weak ferromagnetism in lightly electron-doped CaMnO$_3$ (2012) (0)
- First-principles Study of Rectifying Properties of Pt/TiO 2 Interface (2009) (0)
- First-principles study on the neutral-to-ionic phase transition in charge-transfer complex tetrathiafulvalene-p-chloranil (1999) (0)
- Effects of Alloying with Ge on the Pt Electronic Structure and Molecular Adsorption (1996) (0)
- MOLECULAR-DYNAMICS SIMULATION OF MOLECULAR-BEAM-EPITAXY USING LENNARD-JONES AND EMPIRICAL Si POTENTIALS (1991) (0)
- Title First-principles calculation of the electronic properties of graphene clusters doped with nitrogen and boron : Analysis of catalytic activity for the oxygen reduction reaction (2018) (0)
- Development of General Purpose Molecular Dynamics Simulation System TACPACK 2000 III - Systematization technologies - (2001) (0)
- On charge and orbital ordering in La 0 . 5 Sr 1 . 5 MnO (2001) (0)
- Electronic Structure of Carbon Alloy Cathode Catalysts for Polymer Electrolyte Fuel Cells (2008) (0)
- Hyperfine Interactions for Impurities in Semiconductors (2013) (0)
- Phase Persistence in Fano and Aharonov-Bohm Effects (2003) (0)
- Diffusion of adsorbed molecules on solid surface (1998) (0)
- Ab-initio Study on the Phase Transition of MnO and FeO under High Pressure (1998) (0)
- Interface States due to Intrinsic Defects in Si(100)/SiO2 (1999) (0)
- Dielectric Response and Born Dynamic Charge of BN Nanotubes from \textit{Ab Initio} Finite Electric Field Calculations (2007) (0)
- First-Principles Study of the High Pressure Phases of MnO and FeO (1998) (0)
- Effect of tip morphology on AFM images: Ab initio simulations on GaAs(110) surface (2001) (0)
This paper list is powered by the following services:
What Schools Are Affiliated With Kiyoyuki Terakura?
Kiyoyuki Terakura is affiliated with the following schools:
