Kazunari Yoshizawa
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Computer Science
Kazunari Yoshizawa's Degrees
- PhD Computer Science University of Tokyo
- Masters Computer Science University of Tokyo
- Bachelors Computer Science University of Tokyo
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(Suggest an Edit or Addition)Kazunari Yoshizawa's Published Works
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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
- Computational Prediction for Singlet- and Triplet-Transition Energies of Charge-Transfer Compounds. (2013) (237)
- Catalytic transformation of dinitrogen into ammonia and hydrazine by iron-dinitrogen complexes bearing pincer ligand (2016) (202)
- Methane-to-Methanol Conversion by First-Row Transition-Metal Oxide Ions: ScO+, TiO+, VO+, CrO+, MnO+, FeO+, CoO+, NiO+, and CuO+ (2000) (198)
- Catalytic reduction of dinitrogen to ammonia by use of molybdenum-nitride complexes bearing a tridentate triphosphine as catalysts. (2015) (182)
- Orbital views of the electron transport in molecular devices. (2008) (181)
- Intrinsic reaction coordinate analysis of the conversion of methane to methanol by an iron–oxo species: A study of crossing seams of potential energy surfaces (1999) (161)
- Interplay between Theory and Experiment for Ammonia Synthesis Catalyzed by Transition Metal Complexes. (2016) (159)
- Catalytic formation of ammonia from molecular dinitrogen by use of dinitrogen-bridged dimolybdenum-dinitrogen complexes bearing PNP-pincer ligands: remarkable effect of substituent at PNP-pincer ligand. (2014) (158)
- A theoretical study on the mechanism of camphor hydroxylation by compound I of cytochrome p450. (2003) (158)
- Remarkable catalytic activity of dinitrogen-bridged dimolybdenum complexes bearing NHC-based PCP-pincer ligands toward nitrogen fixation (2017) (151)
- Highly versatile organostibine mediators for living radical polymerization. (2004) (149)
- Direct Transformation of Molecular Dinitrogen into Ammonia Catalyzed by Cobalt Dinitrogen Complexes Bearing Anionic PNP Pincer Ligands. (2016) (145)
- A light-induced spin crossover actuated single-chain magnet (2013) (136)
- Unique behaviour of dinitrogen-bridged dimolybdenum complexes bearing pincer ligand towards catalytic formation of ammonia (2014) (129)
- Lithium intercalation in TiO2 modifications (1997) (125)
- Molybdenum-catalyzed transformation of molecular dinitrogen into silylamine: experimental and DFT study on the remarkable role of ferrocenyldiphosphine ligands. (2011) (121)
- Sulfur-Gold Orbital Interactions which Determine the Structure of Alkanethiolate/Au(111) Self-Assembled Monolayer Systems (2002) (120)
- Catalytic Nitrogen Fixation via Direct Cleavage of Nitrogen–Nitrogen Triple Bond of Molecular Dinitrogen under Ambient Reaction Conditions (2017) (119)
- Theoretical Study of the Direct Synthesis of H2O2 on Pd and Pd/Au Surfaces (2008) (114)
- Theoretical Study of Donor−π-Bridge−Acceptor Unimolecular Electric Rectifier (2007) (112)
- Conversion of methane to methanol at the mononuclear and dinuclear copper sites of particulate methane monooxygenase (pMMO): a DFT and QM/MM study. (2006) (111)
- Ruthenium-catalyzed selective and efficient oxygenation of hydrocarbons with water as an oxygen source. (2008) (111)
- Direct Methane−Methanol and Benzene−Phenol Conversions on Fe−ZSM-5 Zeolite: Theoretical Predictions on the Reaction Pathways and Energetics (2000) (110)
- An orbital rule for electron transport in molecules. (2012) (109)
- Direct Conversion of Methane to Methanol by Metal-Exchanged ZSM-5 Zeolite (Metal = Fe, Co, Ni, Cu) (2016) (109)
- Molecular Understanding of the Adhesive Force between a Metal Oxide Surface and an Epoxy Resin (2011) (108)
- Methane−Methanol Conversion by MnO+, FeO+, and CoO+: A Theoretical Study of Catalytic Selectivity (1998) (104)
- Iron-catalysed transformation of molecular dinitrogen into silylamine under ambient conditions (2012) (101)
- Roles of Zeolite Confinement and Cu–O–Cu Angle on the Direct Conversion of Methane to Methanol by [Cu2(μ-O)]2+-Exchanged AEI, CHA, AFX, and MFI Zeolites (2017) (98)
- ESR of the cationic triradical of 1,3,5-tris(diphenylamino)benzene (1992) (90)
- A ferromagnetically coupled Fe42 cyanide-bridged nanocage (2015) (90)
- Synergic Catalysis of PdCu Alloy Nanoparticles within a Macroreticular Basic Resin for Hydrogen Production from Formic Acid. (2015) (89)
- Catalytic mechanism of dopamine β-monooxygenase mediated by Cu(III)-oxo (2006) (89)
- Theoretical Study of the Decomposition and Hydrogenation of H2O2 on Pd and Au@Pd Surfaces: Understanding toward High Selectivity of H2O2 Synthesis (2011) (86)
- Comparison of the reactivity of bis(mu-oxo)Cu(II)Cu(III) and Cu(III)Cu(III) species to methane. (2009) (86)
- Dependence of single-molecule conductance on molecule junction symmetry. (2011) (86)
- Catalytic Reduction of Molecular Dinitrogen to Ammonia and Hydrazine Using Vanadium Complexes. (2018) (85)
- Metal-ligand cooperation in H2 production and H2O decomposition on a Ru(II) PNN complex: the role of ligand dearomatization-aromatization. (2009) (84)
- Cleavage and formation of molecular dinitrogen in a single system assisted by molybdenum complexes bearing ferrocenyldiphosphine. (2014) (82)
- Nonradical mechanism for methane hydroxylation by iron-oxo complexes. (2006) (82)
- Molecular motor-driven abrupt anisotropic shape change in a single crystal of a Ni complex. (2014) (80)
- Facile N-H bond cleavage of ammonia by an iridium complex bearing a noninnocent PNP-pincer type phosphaalkene ligand. (2013) (80)
- Methane selective oxidation to methanol by metal-exchanged zeolites: a review of active sites and their reactivity (2019) (79)
- Theoretical Revisit of the Direct Synthesis of H2O2 on Pd and Au@Pd Surfaces: A Comprehensive Mechanistic Study (2011) (78)
- Electrochemical and photochemical cyclization and cycloreversion of diarylethenes and diarylethene-capped sexithiophene wires. (2011) (78)
- Orbital views of molecular conductance perturbed by anchor units. (2011) (78)
- Methane Partial Oxidation over [Cu2(μ-O)]2+ and [Cu3(μ-O)3]2+ Active Species in Large-Pore Zeolites (2018) (78)
- The role of orbital interactions in determining ferromagnetic coupling in organic molecular assemblies (1995) (75)
- Abstraction of the Hydrogen Atom of Methane by Iron−Oxo Species: The Concerted Reaction Path Is Energetically More Favorable (1998) (74)
- Front Cover: Esterification of Tertiary Amides by Alcohols Through C−N Bond Cleavage over CeO 2 (ChemCatChem 1/2019) (2019) (73)
- Quantum transport effects in nanosized graphite sheets. (2002) (73)
- A spin-orbit coupling study on the spin inversion processes in the direct methane-to-methanol conversion by FeO+ (2003) (72)
- Nitrogen fixation catalyzed by ferrocene-substituted dinitrogen-bridged dimolybdenum–dinitrogen complexes: unique behavior of ferrocene moiety as redox active site† †Electronic supplementary information (ESI) available. CCDC 1048952–1048956. For ESI and crystallographic data in CIF or other electron (2015) (69)
- Multi-step spin crossover accompanied by symmetry breaking in an Fe(III) complex: crystallographic evidence and DFT studies. (2013) (69)
- Photoswitching of Conductivity through a Diarylperfluorocyclopentene Nanowire (2007) (69)
- Adsorption and Activation of Methane on the (110) Surface of Rutile-type Metal Dioxides (2018) (67)
- Macroscopic Polarization Change via Electron Transfer in a Valence Tautomeric Cobalt Complex (2020) (67)
- Synthesis, structure, and H2O2-dependent catalytic functions of disulfide-bridged dicopper(I) and related thioether-copper(I) and thioether-copper(II) complexes. (2000) (67)
- Ferromagnetic interaction in poly(m‐aniline): Electron spin resonance and magnetic susceptibility (1992) (67)
- Theoretical Study of Long-Range Electron Transport in Molecular Junctions (2008) (67)
- Phenylamine-functionalized mesoporous silica supported PdAg nanoparticles: a dual heterogeneous catalyst for formic acid/CO2-mediated chemical hydrogen delivery/storage. (2017) (66)
- Cobalt-catalyzed transformation of molecular dinitrogen into silylamine under ambient reaction conditions. (2015) (65)
- Reaction Pathway for the Direct Benzene Hydroxylation by Iron−Oxo Species (1999) (65)
- Reversible electron transfer in a linear {Fe2Co} trinuclear complex induced by thermal treatment and photoirraditaion. (2012) (65)
- Reaction Paths for the Conversion of Methane to Methanol Catalyzed by FeO (1997) (63)
- Theoretical Overview of Methane Hydroxylation by Copper-Oxygen Species in Enzymatic and Zeolitic Catalysts. (2018) (63)
- A theoretical measurement of the quantum transport through an optical molecular switch (2005) (63)
- A theoretical study of the dynamic behavior of alkane hydroxylation by a compound I model of cytochrome P450. (2001) (63)
- Theoretical study on kinetic isotope effects in the CH bond activation of alkanes by iron-oxo complexes (2002) (61)
- Mechanistic Study on the Production of Hydrogen Peroxide in the Anthraquinone Process (2011) (60)
- Participation of multioxidants in the pH dependence of the reactivity of ferrate(VI). (2005) (60)
- Quantum chemical approach to the mechanism for the biological conversion of tyrosine to dopaquinone. (2008) (59)
- Electron-phonon coupling in negatively charged acene- and phenanthrene-edge-type hydrocarbon crystals (2002) (59)
- Specific Enhancement of Catalytic Activity by a Dicopper Core: Selective Hydroxylation of Benzene to Phenol with Hydrogen Peroxide. (2017) (58)
- Rhenium-Loaded TiO2 : A Highly Versatile and Chemoselective Catalyst for the Hydrogenation of Carboxylic Acid Derivatives and the N-Methylation of Amines Using H2 and CO2. (2017) (58)
- Wire-Length Dependence of the Conductance of Oligo(p-phenylene) Dithiolate Wires: A Consideration from Molecular Orbitals (2004) (57)
- A low-spin ruthenium(IV)-oxo complex: does the spin state have an impact on the reactivity? (2010) (57)
- Homogeneous Photocatalytic Water Oxidation with a Dinuclear Co(III)-Pyridylmethylamine Complex. (2016) (57)
- Experimental and theoretical evidence for nonheme iron(III) alkylperoxo species as sluggish oxidants in oxygenation reactions. (2007) (57)
- Computational exploration of the catalytic mechanism of dopamine beta-monooxygenase: modeling of its mononuclear copper active sites. (2005) (56)
- Bandgap Oscillation in Polyphenanthrenes (1998) (56)
- Does Cob(II)alamin act as a conductor in coenzyme B12 dependent mutases? (2007) (55)
- Dioxygen Cleavage and Methane Activation on Diiron Enzyme Models: A Theoretical Study (1997) (54)
- ESR studies of electrochemically prepared poly(3-methylthienylene) films (1984) (52)
- Green's function formalism coupled with Gaussian broadening of discrete states for quantum transport: application to atomic and molecular wires. (2004) (51)
- Does the Hydroperoxo Species of Cytochrome P450 Participate in Olefin Epoxidation with the Main Oxidant, Compound I? Criticism from Density Functional Theory Calculations (2003) (51)
- Role of tyrosine residue in methane activation at the dicopper site of particulate methane monooxygenase: a density functional theory study. (2013) (51)
- Nickel(II), Palladium(II), and Platinum(II) η3-Allyl Complexes Bearing a Bidentate Titanium(IV) Phosphinoamide Ligand: A Ti←M2 Dative Bond Enhances the Electrophilieity of the π-Allyl (2009) (51)
- Bistability of magnetization without spin-transition in a high-spin cobalt(II) complex due to angular momentum quenching. (2009) (51)
- A theoretical study of alcohol oxidation by ferrate. (2001) (51)
- Magnetic properties of TDAE-C60 and TDAE-C70. A comparative study (1992) (50)
- Two-step concerted mechanism for alkane hydroxylation on the ferryl active site of methane monooxygenase (1998) (50)
- Surface Oxygen Atom as a Cooperative Ligand in Pd Nanoparticle Catalysis for Selective Hydration of Nitriles to Amides in Water: Experimental and Theoretical Studies (2012) (49)
- Assembling an alkyl rotor to access abrupt and reversible crystalline deformation of a cobalt(II) complex (2015) (49)
- Two-step concerted mechanism for methane hydroxylation on the diiron active site of soluble methane monooxygenase. (2000) (48)
- n-Alkyl Group-Substituted Poly(m-aniline)s: Syntheses and Magnetic Properties (1995) (48)
- Multiply-fused porphyrins--effects of extended π-conjugation on the optical and electrochemical properties. (2013) (48)
- Photochemical Reversibility of Ring-Closing and Ring-Opening Reactions in Diarylperfluorocyclopentenes (2009) (48)
- End-cap effects on vibrational structures of finite-length carbon nanotubes. (2005) (48)
- Role of Edge Oxygen Atoms on the Adhesive Interaction between Carbon Fiber and Epoxy Resin (2013) (46)
- Orbital Control of the Conductance Photoswitching in Diarylethene (2009) (46)
- A theoretical study on the geometrical features of finite-length carbon nanotubes capped with fullerene hemisphere (2004) (46)
- Plasma polymerization of thiophene and 3-methylthiophene (1990) (46)
- Molecular orbital study of pyrolytic carbons based on small cluster models (1994) (45)
- Lithium ion migration pathways in LiTi2(PO4)3 and related materials (1999) (45)
- Theoretical study of the mechanism of valence tautomerism in cobalt complexes. (2010) (45)
- Alkane Oxidation by VO2+ in the Gas Phase: A Unique Dependence of Reactivity on the Chain Length (2003) (44)
- Superior thermoelasticity and shape-memory nanopores in a porous supramolecular organic framework (2016) (43)
- TiO2 -Supported Re as a General and Chemoselective Heterogeneous Catalyst for Hydrogenation of Carboxylic Acids to Alcohols. (2017) (41)
- Oscillation of conductance in molecular junctions of carbon ladder compounds. (2004) (40)
- Conductance through Short DNA Molecules (2011) (40)
- Molecular Understanding of the Adhesive Force between a Metal Oxide Surface and an Epoxy Resin : Effects of Surface Water (2012) (40)
- Water-assisted oxo mechanism for heme metabolism. (2005) (40)
- Photoswitching of conductance through salicylidene methylamine (2014) (39)
- Electronic structures and band gaps of chains and sheets based on phenylacetylene units (2005) (39)
- Molybdenum-Catalyzed Ammonia Formation Using Simple Monodentate and Bidentate Phosphines as Auxiliary Ligands. (2019) (38)
- Conversion of Methane to Methanol on Diiron and Dicopper Enzyme Models of Methane Monooxygenase: A Theoretical Study on a Concerted Reaction Pathway (2000) (38)
- Methane Activation at the Metal–Support Interface of Ni4–CeO2(111) Catalyst: A Theoretical Study (2019) (37)
- Jahn–Teller effects in the coronene anions and cations (1999) (37)
- Reaction Pathways for the Oxidation of Methanol to Formaldehyde by an Iron−Oxo Species (2000) (37)
- Computational Exploration of the Mechanism of the Hydrogenation Step of the Anthraquinone Process for Hydrogen Peroxide Production (2015) (37)
- Formation of an Iron-Oxo Species upon Decomposition of Dinitrogen Oxide on a Model of Fe-ZSM-5 Zeolite. (2000) (36)
- DFT study on chemical N2 fixation by using a cubane-type RuIr3S4 cluster: energy profile for binding and reduction of N2 to ammonia via Ru-N-NHx (x = 1-3) intermediates with unique structures. (2008) (36)
- Azaferrocene-Based PNP-Type Pincer Ligand: Synthesis of Molybdenum, Chromium, and Iron Complexes and Reactivity toward Nitrogen Fixation (2016) (36)
- Orbital Control of Single-Molecule Conductance Perturbed by π-Accepting Anchor Groups: Cyanide and Isocyanide (2012) (36)
- Molecular Rectifier Based on π–π Stacked Charge Transfer Complex (2012) (36)
- Small band-gap polymers involving tricyclic nonclassical thiophene as a building block (2002) (35)
- The role of fullerene hemispheres in determining structural features of finite-length carbon nanotubes (2004) (35)
- Oxygen Activation on Nanometer-Size Gold Nanoparticles (2012) (34)
- How axial ligands control the reactivity of high-valent iron(IV)-oxo porphyrin pi-cation radicals in alkane hydroxylation: a computational study. (2006) (34)
- Potential Linear‐Chain Organic Ferromagnets (1995) (34)
- Theoretical study of thermal spin transition between the singlet state and the quintet state in the [Fe(2-picolylamine)(3)](2+) spin crossover system. (2010) (34)
- Molecular understanding of the adhesive interactions between silica surface and epoxy resin: Effects of interfacial water (2018) (33)
- Mechanistic Insights into Homogeneous Electrocatalytic and Photocatalytic Hydrogen Evolution Catalyzed by High-Spin Ni(II) Complexes with S2N2-Type Tetradentate Ligands. (2018) (33)
- Theoretical study of a neutral, doubly protonated, and doubly deprotonated porphyrin dithiolate used as a molecular switch (2006) (32)
- Mechanistic aspects in the direct synthesis of hydrogen peroxide on PdAu catalyst from first principles (2015) (32)
- Ground-State Copper(III) Stabilized by N-Confused/N-Linked Corroles: Synthesis, Characterization, and Redox Reactivity. (2018) (32)
- Plasma polymerization of 1‐benzothiophene (1991) (32)
- A New Family of Anionic Fe(III) Spin Crossover Complexes Featuring a Weak-Field N2O4 Coordination Octahedron. (2016) (32)
- The catalytic mechanism of fluoroacetate dehalogenase: a computational exploration of biological dehalogenation. (2009) (32)
- Catalytic Hydrogenation of Carbon Dioxide with a Highly Active Hydride on Ir(III)-Pincer Complex: Mechanism for CO2 Insertion and Nature of Metal-Hydride Bond (2011) (31)
- Adhesion of Epoxy Resin with Hexagonal Boron Nitride and Graphite (2019) (31)
- Methane Hydroxylation on a Diiron Model of Soluble Methane Monooxygenase (1998) (31)
- Analysis of Photoinduced Magnetization in a (Co, Fe) Prussian Blue Model (1998) (31)
- Orbital Views of the Electron Transport through Polycyclic Aromatic Hydrocarbons with Different Molecular Sizes and Edge Type Structures (2010) (31)
- Dioxygen Activation on Cu-MOR Zeolite: Theoretical Insights into the Formation of Cu2O and Cu3O3 Active Species. (2018) (30)
- Catalytic roles of active-site amino acid residues of coenzyme B12-dependent diol dehydratase: protonation state of histidine and pull effect of glutamate. (2004) (30)
- Ferromagnetic coupling through m-phenylene. Molecular and crystal orbital study (1994) (30)
- Directional Electron Transfer in Crystals of [CrCo] Dinuclear Complexes Achieved by Chirality-Assisted Preparative Method. (2016) (30)
- Role of Acidic Proton in the Decomposition of NO over Dimeric Cu(I) Active Sites in Cu-ZSM-5 Catalyst: A QM/MM Study (2014) (30)
- Hydrolytic enantioselective protonation of cyclic dienyl esters and a β-diketone with chiral phase-transfer catalysts. (2012) (30)
- Mechanism for the direct oxidation of benzene to phenol by FeO (2005) (29)
- A theoretical study of reactivity and regioselectivity in the hydroxylation of adamantane by ferrate(VI). (2003) (29)
- DFT study of the mechanism for methane hydroxylation by soluble methane monooxygenase (sMMO): effects of oxidation state, spin state, and coordination number. (2013) (29)
- Kinetic Isotope Effects in a C−H Bond Dissociation by the Iron-Oxo Species of Cytochrome P450 (2000) (29)
- A Ruthenium(III)-Oxyl Complex Bearing Strong Radical Character. (2016) (29)
- An Azulene-Fused Tetracene Diimide with a Small HOMO-LUMO Gap. (2017) (28)
- POSSIBLE INTERMEDIATES FOR THE CONVERSION OF METHANE TO METHANOL ON DINUCLEAR IRON CENTERS OF METHANE MONOOXYGENASE MODELS (1997) (28)
- Dioxygen Binding to Dinuclear Iron Centers on Methane Monooxygenase Models. (1996) (28)
- Disilaruthena- and Ferracyclic Complexes Containing Isocyanide Ligands as Effective Catalysts for Hydrogenation of Unfunctionalized Sterically Hindered Alkenes. (2018) (28)
- Computational mutation analysis of hydrogen abstraction and radical rearrangement steps in the catalysis of coenzyme B12-dependent diol dehydratase. (2007) (28)
- A Non‐Radical Mechanism for Methane Hydroxylation at the Diiron Active Site of Soluble Methane Monooxygenase (2003) (28)
- QM/MM Study on the Catalytic Mechanism of Benzene Hydroxylation over Fe-ZSM-5 (2006) (27)
- Theoretical analysis of the diradical nature of adenosylcobalamin cofactor-tyrosine complex in B12-dependent mutases: inspiring PCET-driven enzymatic catalysis. (2010) (27)
- Current Rectification through π–π Stacking in Multilayered Donor–Acceptor Cyclophanes (2012) (27)
- Quantum Transport Effects in Nanosized Graphite Sheets. II. Enhanced Transport Effects by Heteroatoms (2003) (26)
- Heterometallic Fe(III) /K Coordination Polymer with a Wide Thermal Hysteretic Spin Transition at Room Temperature. (2016) (26)
- Reverse Exponential Decay of Electrical Transmission in Nanosized Graphite Sheets (2004) (26)
- Molecular Orbital Interactions in the Nanostar Dendrimer (2003) (25)
- Possible Peroxo State of the Dicopper Site of Particulate Methane Monooxygenase from Combined Quantum Mechanics and Molecular Mechanics Calculations. (2016) (25)
- Quantum transport effects in copper(II) phthalocyanine sandwiched between gold nanoelectrodes. (2005) (25)
- DFT study on N2 activation by a hydride-bridged diniobium complex. N[triple bond]N bond cleavage accompanied by H2 evolution. (2009) (25)
- Enantioselective alkylation by binaphthyl chiral phase-transfer catalysts: a DFT-based conformational analysis. (2014) (25)
- Mechanism and Kinetics of Cyanide Decomposition by Ferrate (2008) (25)
- The Role of Orbital Interactions in Determining the Interlayer Spacing in Graphite Slabs (2000) (24)
- Theoretical measurements of conductance in an (AT)12 DNA molecule. (2003) (24)
- Direct participation of potassium ion in the catalysis of coenzyme B(12)-dependent diol dehydratase. (1999) (24)
- Femtosecond Dynamics of the Methane−Methanol and Benzene−Phenol Conversions by an Iron−Oxo Species (2000) (24)
- Mechanism of N–H Bond Cleavage of Aniline by a Dearomatized PNP-Pincer Type Phosphaalkene Complex of Iridium(I) (2014) (24)
- Molecular design of electron transport with orbital rule: toward conductance-decay free molecular junctions. (2015) (23)
- Electronic properties of polymers based on thienothiadiazole and thiophene (1996) (23)
- Mechanistic Proposals for Direct Benzene Hydroxylation over Fe−ZSM-5 Zeolite (2003) (23)
- How heme metabolism occurs in heme oxygenase: computational study of oxygen-donation ability of the oxo and hydroperoxo species. (2004) (23)
- Frontier Orbital Perspective for Quantum Interference in Alternant and Nonalternant Hydrocarbons (2017) (23)
- Ab Initio Study on Interaction and Stability of Lithium‐Doped Amorphous Carbons (1999) (23)
- Vibronic coupling and Jahn–Teller effect in negatively charged benzene and [18]annulene (1998) (23)
- Synthesis and characterization of novel ferrocene-containing pyridylamine ligands and their ruthenium(II) complexes: electronic communication through hydrogen-bonded amide linkage. (2008) (23)
- Quartet states of non-Kekulé molecules 1,3,5-trimethylenebenzene and 1,3,5-triaminobenzene trication (1993) (22)
- Thermally Induced Intra-Carboxyl Proton Shuttle in a Molecular Rack-and-Pinion Cascade Achieving Macroscopic Crystal Deformation. (2016) (22)
- Energetics for the Oxygen Rebound Mechanism of Alkane Hydroxylation by the Iron-Oxo Species of Cytochrome P450 (2000) (22)
- Phosphine Sulfides as an Anchor Unit for Single Molecule Junctions (2011) (22)
- Theoretical Study on the Mechanism of Catalysis of Coenzyme B12-Dependent Diol Dehydratase (2002) (22)
- Mechanism for the Formaldehyde to Formic Acid and the Formic Acid to Carbon Dioxide Conversions Mediated by an Iron-Oxo Species (2002) (22)
- Crystal Orbital Study on Ferromagnetic State of Poly(m-aniline) (1992) (22)
- Catalytic Reactivity of Molybdenum-Trihalide Complexes Bearing PCP-Type Pincer Ligands. (2019) (21)
- Theoretical Investigation of Methane Hydroxylation over Isoelectronic [FeO]2+- and [MnO]+-Exchanged Zeolites Activated by N2O. (2017) (21)
- Magnetic property of soluble poly(m-aniline) (1993) (21)
- Magnetic properties of higher fullerides TDAE-C84, -C90 and -C96 (1993) (21)
- Ab initio study on quartet states of non‐Kekulé‐type molecules 1,3,5‐trimethylenebenzene and 1,3,5‐triaminobenzene trication (1994) (21)
- Orbital view concept applied on photoswitching systems (2009) (21)
- Methane inversion on transition metal ions: a possible mechanism for stereochemical scrambling in metal-catalyzed alkane hydroxylations (2001) (21)
- Combined experimental and theoretical approach to understand the reactivity of a mononuclear Cu(II)-hydroperoxo complex in oxygenation reactions. (2008) (21)
- Interlayer interactions in two‐dimensional systems: Second‐order effects causing ABAB stacking of layers in graphite (1996) (20)
- Theoretical Study of Lithium-Doped Polycyclic Aromatic Hydrocarbons (1997) (20)
- Role of Hydrogen-Bonding and OH−π Interactions in the Adhesion of Epoxy Resin on Hydrophilic Surfaces (2020) (20)
- Catalytic C-H amination driven by intramolecular ligand-to-nitrene one-electron transfer through a rhodium(iii) centre. (2017) (20)
- Role of molecular distortions in the spin–orbit coupling between the singlet and triplet states of the 4π electron systems C4H4, C5H5+, and C3H3− (2001) (20)
- Giant anisotropic thermal expansion actuated by thermodynamically assisted reorientation of imidazoliums in a single crystal (2019) (20)
- Naphthalene and anthracene complexes sandwiched by two {(Cp*)Fe(I)} fragments: strong electronic coupling between the Fe(I) centers. (2012) (20)
- Selective carbon dioxide adsorption of ε-Keggin-type zincomolybdate-based purely inorganic 3D frameworks (2015) (19)
- Novel Aspects of the [1,3] Sigmatropic Silyl Shift in Allylsilane (1997) (19)
- Inversion of Methane on Transition-Metal Complexes: A Possible Mechanism for Inversion of Stereochemistry (1999) (19)
- Hydrogen atom abstraction reactions independent of C–H bond dissociation energies of organic substrates in water: significance of oxidant–substrate adduct formation (2014) (19)
- Thiophene-fused bisdehydro[12]annulene that undergoes transannular alkyne cycloaddition by either light or heat. (2013) (19)
- Electronic Structure of TDAE−C60 Complex (1997) (19)
- Thermochemistry and Kinetics of the Thermal Degradation of 2-Methoxyethanol as Possible Biofuel Additives (2019) (19)
- Prediction of the Glass-Transition Temperatures of Linear Homo/Heteropolymers and Cross-Linked Epoxy Resins (2019) (19)
- ESR study of TDAE-C60 and TDAE-C70 in solution (1993) (19)
- Low-Mode Conformational Search Method with Semiempirical Quantum Mechanical Calculations: Application to Enantioselective Organocatalysis (2016) (19)
- Esterification of Tertiary Amides by Alcohols Through C−N Bond Cleavage over CeO2 (2018) (18)
- First-Principles Calculations of Electron Transport through Azulene (2016) (18)
- Optimization of Work Function via Bayesian Machine Learning Combined with First-Principles Calculation (2020) (18)
- Orbital views on electron-transport properties of cyclophanes: Insight into intermolecular transport (2012) (18)
- Synergy of Electrostatic and van der Waals Interactions in the Adhesion of Epoxy Resin with Carbon-Fiber and Glass Surfaces (2017) (18)
- Observation of Proton Transfer Coupled Spin Transition and Trapping of Photoinduced Metastable Proton Transfer State in an Fe(II) Complex. (2019) (18)
- Substrate specificity of fluoroacetate dehalogenase: an insight from crystallographic analysis, fluorescence spectroscopy, and theoretical computations. (2012) (18)
- Formation and High Reactivity of the anti-Dioxo Form of High-Spin μ-Oxodioxodiiron(IV) as the Active Species That Cleaves Strong C-H Bonds. (2016) (18)
- The electronic and vibrational structures of iron-oxo porphyrin with a methoxide or cysteinate axial ligand. (2000) (18)
- Molecular Orbital Study of the Magnetic Properties of Pyrazine- and Pyrimidine-Bridged Copper(II) Complexes (1999) (17)
- Unsymmetrical PNP-Pincer Type Phosphaalkene Ligands Protected by a Fused-Ring Bulky Eind Group: Synthesis and Applications to Rh(I) and Ir(I) Complexes (2016) (17)
- Proton-coupled electron shuttling in a covalently linked ruthenium-copper heterodinuclear complex. (2011) (17)
- Anisotropic Change in the Magnetic Susceptibility of a Dynamic Single Crystal of a Cobalt(II) Complex. (2017) (17)
- Visible light-driven cross-coupling reactions of alkyl halides with phenylacetylene derivatives for C(sp3)-C(sp) bond formation catalyzed by a B12 complex. (2019) (17)
- Redox Potentials of Cobalt Corrinoids with Axial Ligands Correlate with Heterolytic Co-C Bond Dissociation Energies. (2017) (17)
- Formation and nitrile hydrogenation performance of Ru nanoparticles on a K-doped Al2O3 surface. (2015) (17)
- Intraprotein transmethylation via a CH3-Co(iii) species in myoglobin reconstituted with a cobalt corrinoid complex. (2016) (17)
- A QSAR study on the inhibition mechanism of matrix metalloproteinase-12 by arylsulfone analogs based on molecular orbital calculations. (2015) (17)
- Mechanistic Insights into C-H Oxidations by Ruthenium(III)-Pterin Complexes: Impact of Basicity of the Pterin Ligand and Electron Acceptability of the Metal Center on the Transition States. (2016) (17)
- Computational evidence for hydrogen generation by reductive cleavage of water and α-H abstraction on a molybdenum complex. (2011) (17)
- Contribution of Coulomb Interactions to a Two-Step Crystal Structure Phase Transformation Coupled with a Significant Change in Spin Crossover Behavior for a Series of Charged FeII Complexes from 2,6-Bis(2-methylthiazol-4-yl)pyridine. (2018) (17)
- A Square-Planar Complex of Platinum(0). (2016) (17)
- Catalytic roles of the metal ion in the substrate-binding site of coenzyme B12-dependent diol dehydratase. (2011) (16)
- Inactivation mechanism of glycerol dehydration by diol dehydratase from combined quantum mechanical/molecular mechanical calculations. (2012) (16)
- Synthesis, structure, and catalytic function of a disulfide-bridged dicopper(I) complex (2000) (16)
- A computational study on the kinetics of pyrolysis of isopropyl propionate as a biodiesel model: DFT and ab initio investigation (2020) (16)
- Oxidation of Silanes to Silanols on Pd Nanoparticles: H2 Desorption Accelerated by Surface Oxygen Atom (2013) (16)
- Photocatalytic alkene reduction by a B12-TiO2 hybrid catalyst coupled with C-F bond cleavage for gem-difluoroolefin synthesis. (2017) (16)
- Current Rectification in Nitrogen- and Boron-Doped Nanographenes and Cyclophanes (2012) (16)
- Redox-Noninnocent Behavior of Tris(2-pyridylmethyl)amine Bound to a Lewis Acidic Rh(III) Ion Induced by C-H Deprotonation. (2015) (16)
- Quantum Chemical Studies on Dioxygen Activation and Methane Hydroxylation by Diiron and Dicopper Species as well as Related Metal–Oxo Species (2013) (16)
- Ab initio MO study of diphenylamine derivatives: diphenylamine, diphenylaminium, diphenylaminyl and diphenylnitroxide (1994) (16)
- Nickel-Catalyzed Reactions of Benzo[1,2:4,5]bis(1,1,2,2-tetraethyl-1,2-disilacyclobut-3-ene) with Alkynes and Ketones (1999) (15)
- Orbital views of the electron transport through heterocyclic aromatic hydrocarbons (2011) (15)
- Photochemical Intramolecular C-H Addition of Dimesityl(hetero)arylboranes through a [1,6]-Sigmatropic Rearrangement. (2017) (15)
- DFT exploration of active site motifs in methane hydroxylation by Ni-ZSM-5 zeolite (2018) (15)
- Quantum-size effects in capped and uncapped carbon nanotubes (2006) (15)
- Density-Functional Tight-Binding Study on the Effects of Interfacial Water in the Adhesion Force between Epoxy Resin and Alumina Surface. (2018) (15)
- Generation of adenosyl radical from S-adenosylmethionine (SAM) in biotin synthase. (2011) (15)
- Through-Bond and Through-Space Interactions of Organic Radicals Coupled by m-Phenylene. (1996) (15)
- Proton-Assisted Mechanism of NO Reduction on a Dinuclear Ruthenium Complex. (2015) (14)
- Cobalt–Carbon Bond Formation Reaction via Ligand Reduction of Porphycene–Cobalt(II) Complex and Its Noninnocent Reactivity (2018) (14)
- Synthesis and Platinum- and Palladium-Catalyzed Reactions of Benzo[1,2:4,5]bis(1,1,2,2-tetraethyl-1,2-disilacyclobut-3-ene) (1998) (14)
- Computational Studies on the Thermodynamic and Kinetic Parameters of Oxidation of 2-Methoxyethanol Biofuel via H-Atom Abstraction by Methyl Radical (2019) (14)
- Energetic feasibility of hydrogen abstraction and recombination in coenzyme B(12)-dependent diol dehydratase reaction. (2001) (14)
- Novel Mechanistic Insights into Methane Activation over Fe and Cu Active Sites in Zeolites: A Comparative DFT Study Using Meta-GGA Functionals (2020) (14)
- Vibronic Coupling and Jahn-Teller Effects in Negatively Charged Corannulene (2000) (14)
- Interaction of SrO-terminated SrTiO3 surface with oxygen, carbon dioxide, and water (2018) (14)
- Theoretical Study of the Catalytic Hydrogenation of Alkenes by a Disilaferracyclic Complex: Can the Fe-Si σ-Bond-Assisted Activation of H-H Bonds Allow Development of a Catalysis of Iron? (2016) (14)
- Roles of carboxylate donors in O–O bond scission of peroxodi-iron(III) to high-spin oxodi-iron(IV) with a new carboxylate-containing dinucleating ligand (2014) (14)
- Catalytic Performance of a Dicopper-Oxo Complex for Methane Hydroxylation. (2018) (14)
- Ammonia Formation Catalyzed by Dinitrogen-Bridged Dirhenium Complex Bearing PNP-Pincer Ligands under Mild Reaction Conditions. (2020) (14)
- What is the identity of the metal ions in the active sites of coenzyme B12-dependent diol dehydratase? A computational mutation analysis. (2009) (14)
- Cis-trans isomerization of iodine-doped polyacetylene (1983) (14)
- Energetic Mechanism of Cytochrome c-Cytochrome c Oxidase Electron Transfer Complex Formation under Turnover Conditions Revealed by Mutational Effects and Docking Simulation* (2016) (14)
- Role of Diagonal Silicon−Carbon Interaction in the [2 + 2] Cycloaddition of Silene and Acetylene (2002) (14)
- Synthesis and Stereochemistry of cis- and trans-3,4- Benzo-1,2-di(tert-butyl)-1,2-dimethyl-1,2-disilacyclobutene (2001) (14)
- ac magnetic susceptibility of TDAE-C60 (1995) (14)
- The Role of Coulomb Interactions for Spin Crossover Behaviors and Crystal Structural Transformation in Novel Anionic Fe(III) Complexes from a π-Extended ONO Ligand (2016) (13)
- Electronic structures of gold nanowires (2001) (13)
- Mechanistic Insight into Concerted Proton-Electron Transfer of a Ru(IV)-Oxo Complex: A Possible Oxidative Asynchronicity. (2020) (13)
- Synthesis and reactivity of titanium- and zirconium-dinitrogen complexes bearing anionic pyrrole-based PNP-type pincer ligands. (2018) (13)
- Cupric-superoxide complex that induces a catalytic aldol reaction-type C–C bond formation (2019) (13)
- Quenching and Restoration of Orbital Angular Momentum Through a Dynamic Bond in a Cobalt(II) Complex. (2020) (13)
- Room-Temperature Activation of Methane and Direct Formations of Acetic Acid and Methanol on Zn-ZSM-5 Zeolite: A Mechanistic DFT Study (2020) (13)
- Silicon-carbon unsaturated compounds. 65. Thermal and photochemical isomerization of trimethylsiloxy-and bis(trimethylsilyl)-substituted silacyclobut-3-enes (2002) (13)
- ELECTRON CORRELATION EFFECTS AND POSSIBLE D6H STRUCTURES IN LARGE CYCLIC POLYENES (1996) (13)
- A stability condition for the Hartree–Fock solution of the infinite one‐dimensional system (1989) (13)
- Intermediate-Spin Iron(III) Complexes Having a Redox-Noninnocent Macrocyclic Tetraamido Ligand. (2018) (12)
- Density Functional Study on Possible Peroxo Form of Non-heme Diiron Enzyme Model (1997) (12)
- Cycling between Molybdenum-Dinitrogen and -Nitride Complexes to Support Reaction Pathway for Catalytic Formation of Ammonia from Dinitrogen. (2020) (12)
- Catalytic reduction of dinitrogen to tris(trimethylsilyl)amine using rhodium complexes with a pyrrole-based PNP-type pincer ligand. (2019) (12)
- Nitrogen Fixation Catalyzed by Dinitrogen-Bridged Dimolybdenum Complexes Bearing PCP- and PNP-Type Pincer Ligands: A Shortcut Pathway Deduced from Free Energy Profiles (2020) (12)
- Combined theoretical and experimental study on alcoholysis of amides on CeO2 surface: A catalytic interplay between Lewis acid and base sites (2017) (12)
- Regioselectivity in 2-Methylbutane Hydroxylation Mediated by FeO+ and FeO2+ (2001) (12)
- Structural change in the photoexcited cis-polyacetylene (1984) (12)
- Thermodynamics and Photodynamics of a Monoprotonated Porphyrin Directly Stabilized by Hydrogen Bonding with Polar Protic Solvents. (2017) (12)
- Synthesis and characterization of ruthenium(II)-pyridylamine complexes with catechol pendants as metal binding sites. (2010) (12)
- Electrical Conductance and Diode-Like Behavior of Substituted Azulene (2017) (12)
- Role of vibronic interactions in the electronic properties of a silicon cluster, (SiH)8 (2000) (11)
- Two-Step Concerted Mechanism for the Hydrocarbon Hydroxylation by Cytochrome P450. (2000) (11)
- A theoretical study of spin–orbit coupling in an Fe(II) spin-crossover complex. Mechanism of the LIESST effect (2003) (11)
- Initial step of B12-dependent enzymatic catalysis: energetic implications regarding involvement of the one-electron-reduced form of adenosylcobalamin cofactor (2012) (11)
- Theoretical Study of Thermal Isomerization of Silacyclobutene to Cyclopropene (2004) (11)
- Second-order perturbational analysis of the interaction between graphite sheets (2002) (11)
- Electron Spin Resonance of the Quartet State of 1,3,5-Tris(diphenylamino)benzene (1992) (11)
- Orbital determining spintronic properties of a π-conjugated system (2012) (11)
- Heterointerface Created on Au‐Cluster‐Loaded Unilamellar Hydroxide Electrocatalysts as a Highly Active Site for the Oxygen Evolution Reaction (2022) (11)
- Mechanistic Study on the Platinum-Catalyzed Reaction between Disilacyclobutene and Acetylene (2002) (11)
- Ferromagnetic Interaction between Aminium Radical Centers through m-Phenylene and m-1,3,5-Triazinediyl. (1997) (11)
- INTERCHAIN INTERACTIONS IN ONE-DIMENSIONAL PERIODIC SYSTEMS : AN ANALYSIS OF SECOND-ORDER EFFECTS CAUSING DEFORMATION (1995) (11)
- Synthesis of polyaniline by use of the Ullmann reaction (1992) (11)
- Synthesis and Characterization of Ruthenium(II)–Nitrile Complexes with Bisamide-tpa Ligands (tpa = Tris(2-pyridylmethyl)amine) (2005) (11)
- Molecular theory of adhesion of metal/epoxy resin interface (2011) (11)
- Lithium-Richest Phase of Lithium Tetrelides Li17Tt4 (Tt = Si, Ge, Sn, and Pb) as an Electride (2019) (11)
- Mechanistic insights into photochromic behavior of a ruthenium(II)-pterin complex. (2011) (11)
- Synthesis and ESR measurements of polymeric product of m-chloroaniline as an approach to magnetic polymers (1991) (10)
- Molecular orbital study on quartet molecules with trigonal axis of symmetry (1993) (10)
- ESR studies of polyacenic semiconductive material (1984) (10)
- Magnetic Properties of 1,3,5-Tris[bis(p-methoxyphenyl)amino]benzene Cation Radicals (1996) (10)
- Synthesis and Catalytic Reactivity of Bis(molybdenum-trihalide) Complexes Bridged by Ferrocene Skeleton toward Catalytic Nitrogen Fixation (2019) (10)
- Silicon−Carbon Unsaturated Compounds. 69. Reactions of Silenes Produced Thermally from Pivaloyl- and Adamantoyltris(trimethylsilyl)silane with Silyl-Substituted Butadiynes and Enynes (2004) (10)
- Crystal Orbital Overlap Population Analysis of the Capacity Fading of Metal‐Substituted Spinel Lithium Manganate LiMn2 O 4 (2000) (10)
- Structure and properties of deeply Li-doped polyacenic semiconductor (PAS) (1993) (10)
- Theoretical study on activation and protonation of dinitrogen on cubane-type MIr3S4 clusters (M = V, Cr, Mn, Fe, Co, Ni, Cu, Mo, Ru, and W). (2010) (10)
- Real-space observation of far- and near-field-induced photolysis of molecular oxygen on an Ag(110) surface by visible light. (2019) (10)
- Mixed-Anion Control of C–H Bond Activation of Methane on the IrO2 Surface (2020) (10)
- Acid-Base Properties of a Freebase Form of a Quadruply Ring-Fused Porphyrin-Stepwise Protonation Induced by Rigid Ring-Fused Structure. (2017) (10)
- Theoretical Study on the Adhesion Interaction between Epoxy Resin Including Curing Agent and Plated Gold Surface. (2021) (10)
- Controlling the redox properties of a pyrroloquinolinequinone (PQQ) derivative in a ruthenium(II) coordination sphere. (2015) (10)
- Crystal Structures and Coordination Behavior of Aqua- and Cyano-Co(III) Tetradehydrocorrins in the Heme Pocket of Myoglobin. (2016) (10)
- Superconductivity in acenes (2002) (10)
- Vibronic interaction in metalloporphyrin pi-anion radicals. (2007) (10)
- Theoretical study of oxidation of cyclohexane diol to adipic anhydride by [Ru(IV)(O)(tpa)(H2O)]2+ complex (tpa ═ tris(2-pyridylmethyl)amine). (2011) (9)
- Electron–phonon coupling in the one-dimensional crystals of negatively charged [18]annulene (1998) (9)
- Synthesis of Poly(m-aniline) by Dehydrohalogenation of m-Chloroaniline (1990) (9)
- Electrical conductivity measurements of the plasma-polymerized 1-benzothiophene thin film (1992) (9)
- QM/MM Study of the Mononuclear Non-Heme Iron Active Site of Phenylalanine Hydroxylase (2004) (9)
- Theoretical Study on the Formation of Silacyclopropene from Acylsilane and Acetylene via Silene-to-Silylene Rearrangement (2011) (9)
- The chemistry of benzodisilacyclobutenes and benzobis(disilacyclobutene)s: new development of transition-metal-catalyzed reactions, stereochemistry and theoretical studies. (2016) (9)
- Silicon−Carbon Unsaturated Compounds. 74. Thermal Behavior of 1-Silacyclobut-3-enes Generated from the Reaction of Acylpolysilanes with tert-Butylacetylene (2008) (9)
- Persistent four-coordinate iron-centered radical stabilized by π-donation (2015) (9)
- Design of one-dimensional ferromagnet based on polyacetylene chain (1993) (9)
- Magnetic properties of simple alkylene–aromatic polymers (1991) (9)
- Synthesis, spectral characterization, density functional theory studies, and biological screening of some transition metal complexes of a novel hydrazide–hydrazone ligand of isonicotinic acid (2021) (9)
- Vibronic Interactions in Silicon Polyhedra of the Si46 Clathrate Compound (1998) (9)
- Formation and Isolation of a Four-Electron-Reduced Porphyrin Derivative by Reduction of a Stable 20π Isophlorin. (2018) (9)
- Magnetic heat capacity of TDAE-C60 (1994) (9)
- Computational Study on Stable Structures, Formation Energies, and Conductance of Single Benzene-dithiolate between Two Au Electrodes (2005) (8)
- Molecular orbital engineering of single-molecular light emission (2004) (8)
- Reductive elimination pathway for homocysteine to methionine conversion in cobalamin-dependent methionine synthase (2012) (8)
- Theoretical Study of the Direct Conversion of Methane to Methanol Using H2O2 as an Oxidant on Pd and Au/Pd Surfaces (2020) (8)
- High-Temperature Cooperative Spin Crossover Transitions and Single-Crystal Reflection Spectra of [FeIII(qsal)2](CH3OSO3) and Related Compounds (2019) (8)
- Thermal Addition of Disilacyclobutenes and Acetylene: A Theoretical Study on Diels−Alder Type Reactions (1999) (8)
- An ab initio study on the structure and reactivity of 1,4-disilabenzene (2000) (8)
- Three-step Spin State Transition and Hysteretic Proton Transfer in the Crystal of an Iron(II) Hydrazone Complex. (2020) (8)
- Heteronuclear Ru(II)Ag(I) complexes having a pyrroloquinolinequinone derivative as a bridging ligand. (2013) (8)
- Orbital interactions between a C60 molecule and Cu(111) surface (2003) (8)
- Theoretical Analysis of the Reaction Mechanism of Biotin Carboxylase. (2008) (8)
- Aerobic oxidation of alkanes on icosahedron gold nanoparticle Au55 (2018) (8)
- Silicon-carbon unsaturated compounds. 76. Photochemical and thermal behavior of 1-silacyclobut-3-enes generated from the reaction of pivaloyltris(trimethylsilyl)silane with tert-butylacetylene (2009) (8)
- Mechanistic insight into the cleavage of an aromatic C-C bond by tungsten. (2012) (8)
- Lithium Diffusion in LixCoO2 Electrode Materials. (1998) (8)
- One-Pot Synthesis of Tertiary Amides from Organic Trichlorides through Oxygen Atom Incorporation from Air by Convergent Paired Electrolysis. (2021) (7)
- Mixed-metal complex [Fe(bipe)(Au(CN)2)2·MeOH] with gold clusters: a novel two-dimensional polyrotaxane net clipped by aurophilic interaction (2010) (7)
- Iridium-catalyzed Formation of Silylamine from Dinitrogen under Ambient Reaction Conditions (2020) (7)
- Computational Mutation Design of Diol Dehydratase: Catalytic Ability toward Glycerol beyond the Wild-Type Enzyme (2014) (7)
- Elucidation of Adhesive Interaction between the Epoxy Molding Compound and Cu Lead Frames (2021) (7)
- Catalytic Reduction of Dinitrogen into Ammonia and Hydrazine Using Chromium Complexes Bearing PCP-Type Pincer Ligand. (2021) (7)
- Electronic Origin of Catalytic Activity of TiH2 for Ammonia Synthesis (2021) (7)
- A Theoretical Study of Dioxygen Activation on the Dicopper Enzyme Model. (1997) (7)
- Binding of scandium ions to metalloporphyrin-flavin complexes for long-lived charge separation. (2014) (7)
- An Azulene-Based Chiral Helicene and Its Air-Stable Cation Radical (2019) (7)
- cis-1,2-Aminohydroxylation of Alkenes Involving a Catalytic Cycle of Osmium(III) and Osmium(V) Centers: Os(V)(O)(NHTs) Active Oxidant with a Macrocyclic Tetradentate Ligand. (2015) (7)
- Preparation and reactivity of molybdenum complexes bearing pyrrole-based PNP-type pincer ligand. (2020) (7)
- Catalytic mechanism of dopamine beta-monooxygenase mediated by Cu(III)-oxo. (2006) (7)
- A Vibrational Analysis on Possible Peroxo Forms of Soluble Methane Monooxygenase (2004) (7)
- A new understanding on how heme metabolism occurs in heme oxygenase: water-assisted oxo mechanism. (2012) (7)
- Push–pull fluorenones and benzazulenequinones: regioselective [4+2] and [2+2] cycloadditions of benzopentalenequinone derivative and alkynes bearing an aniline moiety (2016) (7)
- Inverse isotope effects in the superconductivity of acenes: a theoretical study (2001) (6)
- Magnetic property measurement of simple alkylene-aromatic polymers (1990) (6)
- Energy Decomposition Analysis of the Adhesive Interaction between an Epoxy Resin Layer and a Silica Surface. (2021) (6)
- Importance of the Reactant-State Potentials of Chromium(V)-Oxo Complexes to Determine the Reactivity in Hydrogen-Atom Transfer Reactions. (2018) (6)
- Stereochemistry of Disilanylene-containing Cyclic Compounds – Synthesis and Palladium-catalyzed Reactions of cis- and trans-3,4- Benzo-1,2-diisopropyl-1,2-dimethyl-1,2-disilacyclobut-3-ene (2009) (6)
- Complete photochromic structural changes in ruthenium(II)-diimine complexes, based on control of the excited states by metalation. (2013) (6)
- Trithiazolyl-1,3,5-triazines bearing decyloxybenzene moieties: synthesis, photophysical and electrochemical properties, and self-assembly behavior. (2018) (6)
- Understanding Single-Molecule Parallel Circuits on the Basis of Frontier Orbital Theory (2020) (6)
- Raman scattering in ferromagnetic TDAE-C60 compared to TDAE-C70 (1993) (6)
- Computational Study of Cyclobutane-1,3-diylidene Dicarbenes: Ground-State Spin Multiplicity and New Strategy toward the Synthesis of Bicyclo[1.1.0]but-1(3)-enes (2016) (6)
- A non-radical mechanism for methane hydroxylation at the diiron active site of soluble methane monooxygenase. (2003) (6)
- Cubically cage-shaped mesoporous ordered silica for simultaneous visual detection and removal of uranium ions from contaminated seawater (2021) (6)
- Comparative study of the ideal and actual adhesion interfaces of the die bonding structure using conductive adhesives (2020) (6)
- Computational Approach to Nitrogen Fixation on Molybdenum–Dinitrogen Complexes (2017) (6)
- DFT Study on the pH Dependence of the Reactivity of Ferrate(VI) (2016) (6)
- Spin Crossover in a One-Dimensional Iron Chain (1997) (6)
- Suppression of magnetism of TDAE-(C60)1−x(C70)x molecular alloys (1993) (6)
- Molecular Dynamics Study on the Thermal Aspects of the Effect of Water Molecules at the Adhesive Interface on an Adhesive Structure. (2021) (6)
- Catalytic Reduction of Dinitrogen to Ammonia and Hydrazine Using Iron–Dinitrogen Complexes Bearing Anionic Benzene-Based PCP-type Pincer Ligands (2021) (6)
- σ-CAM Mechanisms for the Hydrogenation of Alkenes by cis- and trans-Disilametallacyclic Carbonyl Complexes (M = Fe, Ru, Os): Experimental and Theoretical Studies (2017) (6)
- Role of Amino Acid Residues for Dioxygen Activation in the Second Coordination Sphere of the Dicopper Site of pMMO. (2019) (6)
- Orbital Interactions and Solvent Effects Determining the Stability of Condensed Cyclopentadienides in Solution. (1999) (5)
- Vibronic coupling and Jahn–Teller effects in negatively charged [30]annulene (1999) (5)
- A bipodal dicyano anchor unit for single-molecule spintronic devices. (2013) (5)
- POSSIBLE NITROGEN FIXATION BY DISILABUTADIENE (1997) (5)
- A second-order effect causing the layer structure of arsenic (1999) (5)
- Effects of electron-phonon coupling on quantum interference in polyenes. (2018) (5)
- Electronic and Optical Modulation of Metal-Doped Hybrid Organic–Inorganic Perovskites Crystals by Post-Treatment Control (2020) (5)
- SECOND-ORDER PERTURBATIONAL EFFECT ON THE INTERLAYER INTERACTIONS IN GRAPHITE AND GRAPHITE INTERCALATION COMPOUNDS (1998) (5)
- Mechanical Control of Molecular Conductance and Diradical Character in Bond Stretching and π-Stack Compression (2020) (5)
- Temperature dependence of spherical electron transfer in a nanosized [Fe14] complex (2019) (5)
- From Infection Clusters to Metal Clusters: Significance of the Lowest Occupied Molecular Orbital (LOMO) (2021) (5)
- Photocatalytic hydrogen evolution using a Ru(II)-bound heteroaromatic ligand as a reactive site. (2020) (5)
- catalyzed by ferrocene-substituted dinitrogen-bridged dimolybdenum – dinitrogen complexes : unique behavior of ferrocene moiety as redox active site † (2015) (5)
- Silicon–carbon unsaturated compounds. 77. Thermal behavior of cis- and trans-1-silacyclobut-3-ene formed from pivaloyl[tert-butylbis(trimethylsilyl)]silane and tert-butylacetylene (2011) (5)
- Substituent Effects in Thermal Reactions of a Silene with Silyl-Substituted Alkynes: A Theoretical Study (2012) (5)
- Direct Hydroxylation of Methane: Interplay Between Theory and Experiment (2020) (5)
- Hydrocarbon Anions with High Stability. Part 2. Structure and Stability of Cyclopentadienide Ions with Condensed Aromatic Rings (1998) (5)
- Mechanistic Study on Catalytic Disproportionation of Hydrazine by a Protic Pincer-Type Iron Complex through Proton-Coupled Electron Transfer (2020) (5)
- Ab Initio CASSCF Study on Doublet and Quartet States of 1,3,5-Tris(methylene)benzene and 1,3,5-Benzenetriamine Trication (1998) (5)
- Orbital Interaction Analysis of McConnell's Model for Through-Space Magnetic Coupling (1997) (5)
- Total Overlap Population Analysis for Cyclic Capacity of Metal-Substituted-Spinel Lithium Manganate LiMn2 O 4 for Positive Electrode Material of Rechargeable Lithium-Ion Battery (2001) (5)
- Manipulating electron redistribution to achieve electronic pyroelectricity in molecular [FeCo] crystals (2021) (4)
- The B1u and B2u Vibrational Modes Causing a D6h to D3h Transition in Benzene and in [18]- and [30]Annulenes (1999) (4)
- Theoretical Study on the Electronic Structure of Heavy Alkali-Metal Suboxides. (2020) (4)
- Mixed Anion Control of the Partial Oxidation of Methane to Methanol on the β-PtO2 Surface (2021) (4)
- Toward Computational Screening of Bimetallic Alloys for Methane Activation: A Case Study of MgPt Alloy (2022) (4)
- Catalyst Informatics on Methane Activation on Various Metal Alloys (2017) (4)
- Local Structures and Dynamics of Imidazole Molecules in Poly(vinylphosphonic acid)–Imidazole Composite Investigated by Molecular Dynamics (2020) (4)
- Anthranoxides as Highly Reactive Arynophiles for Synthesis of Triptycenes. (2020) (4)
- Palladium- and platinum-catalyzed reactions of benzo[1,2:4,5]bis(1,1,2,2-tetraethyl-1,2-disilacyclobut-3-ene) with alkenes (1999) (4)
- Jahn-Teller distortion and possible electron pairing in molecular systems (1995) (4)
- Formation of supramolecular hetero-triads by controlling the hydrogen bonding of conjugate bases with a diprotonated porphyrin based on electrostatic interaction. (2017) (4)
- Competition between Hydrogen Bonding and Dispersion Force in Water Adsorption and Epoxy Adhesion to Boron Nitride: From the Flat to the Curved. (2021) (4)
- Synthesis and Reactivity of Cobalt-Dinitrogen Complexes Bearing Anionic PCP-Type Pincer Ligands toward Catalytic Silylamine Formation from Dinitrogen. (2022) (4)
- Formation of a Ruthenium(V)-Imido Complex and the Reactivity in Substrate Oxidation in Water through the Nitrogen Non-Rebound Mechanism. (2019) (4)
- Fundamental electron-transfer and proton-coupled electron-transfer properties of Ru(iv)-oxo complexes. (2019) (3)
- Theoretical study of the ground and excited states of silicon clusters: Si8Hx (2000) (3)
- Oxygen Atom Insertion into the Osmium–Carbon Bond via an Organometallic Oxido–Osmium(V) Intermediate (2021) (3)
- Structural characterization of molybdenum-dinitrogen complex as key species toward ammonia formation by dispersive XAFS spectroscopy. (2020) (3)
- Synthesis and Structure of a Water-soluble µ-η1:η1-N2 Dinuclear RuII Complex with a Polyamine Ligand (2016) (3)
- Midgap levels of photoexcited conductive polymers. I. A simple description of the midgap levels based on molecular orbital interaction (1991) (3)
- Distinct Behaviors of Cu- and Ni-ZSM-5 Zeolites toward the Post-activation Reactions of Methane (2021) (3)
- Theoretical study on ferromagnetic interaction in stacked diphenylcarbene polymer (1991) (3)
- Catalytic nitrogen fixation using visible light energy (2022) (3)
- Electrochemical Synthesis of Cyanoformamides from Trichloroacetonitrile and Secondary Amines Mediated by the B12 Derivative. (2021) (3)
- Possible Photoinduced Spin Transitions in Bis(phenylmethylenyl)(2.2)paracyclophanes. A Spin-Orbit Coupling Study (2002) (3)
- Study on magnetic properties of triaminobenzenes toward charge-transfer organic ferromagnets (1994) (3)
- Hydroboration and Hydrosilylation of a MolybdenumNitride Complex Bearing a PNP-Type Pincer Ligand (2021) (3)
- Vibronic interactions in the C36 tri- and tetra-anions (1999) (3)
- Mechanistic Insights into the Dicopper-Complex-Catalyzed Hydroxylation of Methane and Benzene Using Nitric Oxide: A DFT Study. (2021) (3)
- Peel Adhesion Strength between Epoxy Resin and Hydrated Silica Surfaces: A Density Functional Theory Study (2022) (3)
- DFT Analysis of Cubane-Type FeIr3S4 Clusters. Dinitrogen Binding and Activation at the Tetrahedral Fe Site (2007) (3)
- FERROMAGNETIC TDAE-C60 VERSUS PARAMAGNETIC TDAE-C70: FARADEY BALANCE AND ESR STUDY (1992) (2)
- Orbital Interactions Determining the Exchange Effects in Organic Molecular Crystals (2000) (2)
- Frontispiece: Heterometallic Fe(III) /K Coordination Polymer with a Wide Thermal Hysteretic Spin Transition at Room Temperature. (2016) (2)
- Tin(II)-Nitrene Radical Complexes Formed by Electron Transfer from Redox-Active Ligand to Organic Azides and Their Reactivity in C(sp3)-H Activation. (2021) (2)
- Unrestricted Hartree–Fock method for infinite systems with antiferromagnetic array: Analysis of antiferromagnetic state of trans‐polyacetylene (1993) (2)
- Nonradical Mechanism for Methane Hydroxylation by Iron-Oxo Complexes (2006) (2)
- Local structures and electronic properties of In atoms in In-doped ZnO (2019) (2)
- Methane Hydroxylation by First Row Transition Metal Oxides (2008) (2)
- Two Discrete RuCp* (Cp*=Pentamethylcyclopentadienyl) Binding Modes of N-Confused Porphyrins: Peripheral π Complex and Sitting Atop Ruthenocenophane Complex by Skeletal Transformation. (2018) (2)
- Computational Study on the Light-Induced Oxidation of Iridium-Aqua Complex to Iridium-Oxo Complex over WO3(001) Surface. (2019) (2)
- Chemical transformations of push-pull fluorenones: push-pull dibenzodicyanofulvenes as well as fluorenone- and dibenzodicyanofulvene-tetracyanobutadiene conjugates. (2020) (2)
- Redox behaviour of the β-dihydroporphycene cobalt complex: study on the effect of hydrogenation of the ligand. (2019) (2)
- Electronic transport investigation of redox-switching of azulenequinones/hydroquinones via first-principles studies. (2019) (2)
- Ruthenium‐Catalyzed Selective and Efficient Oxygenation of Hydrocarbons with Water as an Oxygen Source. (2008) (2)
- Coordination-Induced Trigger for Activity: N-Heterocyclic Carbene-Decorated Ceria Catalysts Incorporating Cr and Rh with Activity Induction by Surface Adsorption Site Control. (2022) (2)
- Dual Catalytic Cycle of H2 and H2O Oxidations by a Half-Sandwich Iridium Complex: A Theoretical Study. (2019) (2)
- Configurational inversion of the tetrahedral molecules CH4, SiH4, and GeH4 (2001) (2)
- Theoretical Aspects of Dioxygen Activation in Dicopper Enzymes (2011) (2)
- Dynamics and Energetics of Methane on the Surfaces of Transition Metal Oxides (2020) (2)
- ESR of the Cationic Triradical of 1,3,5‐Tris(diphenylamino)benzene. (1992) (2)
- Halide-Adducts of OsO4. Structure and Reactivity in Alcohol-Oxidation (2021) (2)
- DFT Calculations of Cubane-Type Mo2Ru2S4 Clusters. Stability of a Possible Dinitrogen Cluster and an Isolable Acetonitrile Cluster (2006) (2)
- Bonding of C1 fragments on metal nanoclusters: a search for methane conversion catalysts with swarm intelligence. (2021) (2)
- Catalytic production of ammonia from dinitrogen employing molybdenum complexes bearing N-heterocyclic carbene-based PCP-type pincer ligands (2023) (2)
- Electrochemical oxidation of 1,3,5-tris(diphenylamino)benzene (TDAB) for polyradical material (1994) (2)
- Topology Dictates Magnetic and Conductive Properties of a π-Stacked System: Insight into Possible Coexistence of Magnetic and Conductive Systems (2022) (2)
- Computational Mutation Study of the Roles of Catalytic Residues in Coenzyme B12-Dependent Diol Dehydratase (2016) (2)
- Theoretical Study on the Contribution of Interfacial Functional Groups to the Adhesive Interaction between Epoxy Resins and Aluminum Surfaces. (2022) (2)
- Asymmetric Diarylethene as a Dual-Functional Device Combining Switch and Diode (2013) (2)
- An ESR analysis of C60S16 (1995) (2)
- Adsorption Site Preference Determined by Triangular Topology: Application of the Method of Moments to Transition Metal Surfaces (2022) (2)
- Direct synthesis of cyanate anion from dinitrogen catalysed by molybdenum complexes bearing pincer-type ligand (2022) (2)
- Mechanistic Understanding of Methane Hydroxylation by Cu-Exchanged Zeolites (2020) (1)
- High-spin state instability in nitroxide triradical coupled through m-phenylene (1997) (1)
- Exploring Metal Cluster Catalysts Using Swarm Intelligence: Start with Hydrogen Adsorption (2021) (1)
- Osmotic pressure effects identify dehydration upon cytochrome c - cytochrome c oxidase complex formation contributing to a specific electron pathway formation. (2020) (1)
- Mechanistic Study for the Reaction of B12 Complexes with m-Chloroperbenzoic Acid in Catalytic Alkane Oxidations. (2022) (1)
- Cycling between Molybdenum-Dinitrogen and -Nitride Complexes to Support the Reaction Pathway for Catalytic Formation of Ammonia from Dinitrogen. (2020) (1)
- Preparation and Reactivity of Rhenium–Nitride Complexes Bearing PNP-Type Pincer Ligands toward Nitrogen Fixation (2022) (1)
- Thermal behavior of benzobis(tetraethyldisilacyclobutene) (2016) (1)
- Attenuation of Redox Switching and Rectification in Azulenequinones/Hydroquinones after B and N Doping: A First‐Principles Investigation (2020) (1)
- Effect of chemically induced permittivity changes on the plasmonic properties of metal nanoparticles (2021) (1)
- Mechanistic study of methanol oxidation by RuIV–oxo complexes (2015) (1)
- Selective catalytic 2e--oxidation of organic substrates by an FeII complex having an N-heterocyclic carbene ligand in water. (2020) (1)
- Cover Picture: Naphthalene and Anthracene Complexes Sandwiched by Two {(Cp*)FeI} Fragments: Strong Electronic Coupling between the FeI Centers (Chem. Asian J. 6/2012) (2012) (1)
- Isolation and phototransformation of enantiomerically pure iridium( iii ) bis[(4,6-difluorophenyl)pyridinato-N,C 2 ]picolinate (2017) (1)
- Quadruple Role of Pd Catalyst in Domino Reaction Involving Aryl to Alkyl 1,5-Pd Migration to Access 1,9-Bridged Triptycenes. (2021) (1)
- Coordination Structure of Samarium Diiodide in a Tetrahydrofuran-Water Mixture. (2023) (1)
- Molecular Dynamics Study on Mechanisms of Interfacial Adhesionbetween Poly（p-phenylene sulfide）and Epoxy Resin (2015) (1)
- Homogeneous catalyst modifier for alkyne semi-hydrogenation: systematic screening in an automated flow reactor and computational study on mechanisms (2022) (1)
- Density functional theory study on the C–H bond activation of alkane by cytochrome P450 (2002) (1)
- A Study of Adhesion Interface about Die Bonding Structure with Conductive Silver Paste (2018) (1)
- NH Tautomerism of a Quadruply Fused Porphyrin: Rigid Fused Structure Delays the Proton Transfer. (2018) (1)
- Low-temperature selective oxidation of methane to methanol over a platinum oxide. (2023) (1)
- Vibronic interactions in {6} and {18}hetero(A,B)annulenes (2000) (1)
- Possible D6h structures in neutral and negatively-charged cyclic polyenes (1997) (1)
- Quantum Chemical Studies on Dioxygen Activation and Methane Hydroxylation by Diiron and Dicopper Species as well as Related Metal—Oxo Species (2014) (1)
- Mechanistic Study on Ring-Contracting Skeletal Rearrangement from Porphycene to Isocorrole by Experimental and Theoretical Methods (2019) (1)
- Iron complex of a quadruply fused porphyrin: Synthesis, structure and redox properties (2020) (1)
- Electrical conductivity of dithiophene-based diblock molecular junctions (2017) (1)
- Light-driven oxidation of CH4 to C1 chemicals catalysed by an organometallic Ru complex with O2 (2022) (1)
- Spontaneous Assembly and Three-Dimensional Stacking of Antiaromatic 5,15-Dioxaporphyrin on HOPG. (2022) (1)
- Graph-theoretical exploration of the relation between conductivity and connectivity in heteroatom-containing single-molecule junctions. (2022) (1)
- Theoretical Investigation into Selective Benzene Hydroxylation by Ruthenium-Substituted Keggin-Type Polyoxometalates. (2021) (1)
- Importance of steric bulkiness of iridium photocatalysts with PNNP tetradentate ligands for CO2 reduction. (2022) (1)
- Orbital interaction and vibrational mode analyses for phasetransitions of BaTiO3 (1997) (1)
- S,C,C- and O,C,C-Bridged Triarylamines and Their Persistent Radical Cations. (2021) (1)
- Active Catalyst for Methane Hydroxylation by an Iridium–Oxo Complex (2020) (1)
- Molecular functionalization of all-inorganic perovskite CsPbBr3thin films (2020) (1)
- Theoretical study on the structure and stability of the clusters of tropylium ion solvated by methanol molecules (2001) (1)
- Erratum: Mechanistic Insights into Photochromic Behavior of a Ruthenium(II)-Pterin Complex (Chemistry - A European Journal 17 (2011)) (2011) (1)
- Redox properties of a bipyrimidine-bridged dinuclear ruthenium(II) complex (2020) (1)
- Molecular orbital study on cationic states of triphenylene and 1,3,5-tris(diphenylamino)benzene as a design of charge-transfer organic ferromagnet (1994) (1)
- Innentitelbild: Direct Transformation of Molecular Dinitrogen into Ammonia Catalyzed by Cobalt Dinitrogen Complexes Bearing Anionic PNP Pincer Ligands (Angew. Chem. 46/2016) (2016) (0)
- CCDC 1463716: Experimental Crystal Structure Determination (2017) (0)
- Shear adhesive strength between epoxy resin and copper surfaces: a density functional theory study. (2022) (0)
- DFT study of the mechanism for methane hydroxylation by soluble methane monooxygenase (2011) (0)
- Arylene-hexaynylene and -octaynylene macrocycles: extending the polyyne chains drives self-association by enhanced dispersion force. (2020) (0)
- Detection of Oxygen Vacancy in Rutile TiO2 Single Crystal by µSR Measurement (2014) (0)
- Enantioselective Alkylation by Binaphthyl Chiral Phase‐Transfer Catalysts: A DFT‐Based Conformational Analysis. (2014) (0)
- Magnetic properties of n-dodecyl substituted poly(m-aniline) (1994) (0)
- DFT Analysis of Cubane‐Type FeIr3S4 Clusters. Dinitrogen Binding and Activation at the Tetrahedral Fe Site. (2008) (0)
- [Cooperation between enzyme science and theoretical chemistry for a new paradigm in enzyme research]. (2008) (0)
- Front Cover: Cycling between Molybdenum‐Dinitrogen and ‐Nitride Complexes to Support the Reaction Pathway for Catalytic Formation of Ammonia from Dinitrogen (Chem. Eur. J. 59/2020) (2020) (0)
- Extraordinary Acceleration of an Electrophilic Reaction Driven by the Polar Surface of 2D Aluminosilicate Nanosheets. (2023) (0)
- C(sp3)–H bond activation by carboxylate-adduct of osmium tetroxide (OsO4) (2022) (0)
- Correction to: Cubically cage-shaped mesoporous ordered silica for simultaneous visual detection and removal of uranium ions from contaminated seawater (2022) (0)
- [Analysis of enzymatic reactions by quantum chemical calculations]. (2012) (0)
- Reductive elimination pathway for homocysteine to methionine conversion in cobalamin-dependent methionine synthase (2012) (0)
- Mechanistic Study on the Production of Hydrogen Peroxide in the Anthraquinone Process (Eur. J. Org. Chem. 22/2011) (2011) (0)
- Interaction of two solitons on two trans-polyacetylene chains (1990) (0)
- Manipulating electron redistribution to achieve exotic electronic pyroelectricity in dynamic [FeCo] crystals (2021) (0)
- Potential Linear-Chain Organic Ferromagnets (1996) (0)
- CCDC 1463705: Experimental Crystal Structure Determination (2017) (0)
- [Computational mutation analysis of enzymatic reaction]. (2012) (0)
- Cover Feature: Anthranoxides as Highly Reactive Arynophiles for the Synthesis of Triptycenes (Chem. Eur. J. 39/2020) (2020) (0)
- Thermochemistry and Kinetics of the Thermal Degradation of 2-Methoxyethanol as Possible Biofuel Additives (2019) (0)
- Mechanistic Insights into Methane Oxidation by Molecular Oxygen under Photoirradiation: Controlled Radical Chain Reactions (2019) (0)
- Oxidative Addition of Methane and Reductive Elimination of Ethane and Hydrogen on Surfaces: From Pure Metals to Single Atom Alloys. (2022) (0)
- Mechanistic origins of accelerated hydrogenation of mixed alkylaromatics by synchronised adsorption over Rh/SiO2 (2023) (0)
- Mechanism of Electron Transfer from Cytochrome c to Cytochrome c Oxidase Regulated by Hydrophobic Interaction (2018) (0)
- Augmented Self-Association by Electrostatic Forces in Thienopyrrole-Fused Thiadiazoles that Contain an Ester instead of an Ether Linker. (2021) (0)
- Reaction Pathways for the He, Li, and Li+ Penetrations of the Benzene Ring (2001) (0)
- Cover Feature: Mechanistic Study on Ring-Contracting Skeletal Rearrangement from Porphycene to Isocorrole by Experimental and Theoretical Methods (Eur. J. Org. Chem. 12/2020) (2020) (0)
- Corrigendum: Mechanistic Insights into Photochromic Behavior of a Ruthenium(II)–Pterin Complex (2011) (0)
- Frontier Orbital Rule for Electron Transport in Molecules (2014) (0)
- The 4 th French-Japanese Workshop on Computational Methods in Chemistry (2012) (0)
- Effect of electronic interactions and coordination spheres on ionic diffusion in LaxSr1-xGayMg1-yO3-δ (2022) (0)
- A Computational Study on the Mechanism of Catalytic Cyclopropanation Reaction with Cobalt N-Confused Porphyrin: The Effects of Inner Carbon and Intramolecular Axial Ligand (2022) (0)
- A theoretical study of dioxygen cleavage on diiron enzyme models (1997) (0)
- Inside Cover: Direct Transformation of Molecular Dinitrogen into Ammonia Catalyzed by Cobalt Dinitrogen Complexes Bearing Anionic PNP Pincer Ligands (Angew. Chem. Int. Ed. 46/2016) (2016) (0)
- Theoretical Suggestion of a Methane Hydroxylation Catalyst (2020) (0)
- Selective methane oxidation by molecular iron catalysts in aqueous medium (2023) (0)
- Close-Stacking of Iron-Oxo-Based Double-Decker Complex on Graphite Surface Achieved High Catalytic CH4 Oxidation Activity Comparable to that of Methane Monooxygenases (2021) (0)
- Density Functional Theory Studies of the Direct Conversion of Methane to Methanol Using O2 on Graphitic MN4G-BN (M = Fe, Co, Cu) and CuN4G-PN Single-Atom Catalysts (2023) (0)
- Midgap levels of photoexcited conductive polymers. II. Detailed analysis of trans‐polyacetylene (1991) (0)
- Theoretical Views on Catalytic Reaction Pathways for Nitrogen Fixation by Dinitrogen-Bridging Dimolybdenum Complexes (2021) (0)
- Hydrocarbon Anions with High Stability. Part 2. Structure and Stability of Cyclopentadienide Ions with Condensed Aromatic Rings. (1998) (0)
- Vibronic interaction in a copper oxide cluster (2001) (0)
- Enzymatic Methane Hydroxylation: sMMO and pMMO (2020) (0)
- Efficient 1H NMR chiral discrimination of sulfoxides caused by the dynamic nature of (R,R)-3′,3″-biBINOL (2017) (0)
- Theoretical rationalization for the equilibrium between (μ-η2:η2-peroxido)CuIICuII and bis(μ-oxido)CuIIICuIII complexes: perturbational effects from ligand frameworks. (2020) (0)
- A theoretical study on the mechanism of camphor hydroxylation by compound I of cytochrome P450 (2003) (0)
- Interplay Between Theory and Experiment for Ammonia Synthesis Catalyzed by Transition Metal Complexes (2016) (0)
- A theoretical study of the mononuclear non-hem iron complex of phenylalanine hydroxylase (PAH) (2003) (0)
- Hydrolytic Enantioselective Protonation of Cyclic Dienyl Esters and a β‐Diketone with Chiral Phase‐Transfer Catalysts. (2013) (0)
- [L3] Quantum Chemical Studies on Methane Hydroxylation dy Transition- Metal–Oxo Species (2018) (0)
- Jahn-Teller effect and possible superconductivity in [18]annulene (1999) (0)
- II Modeling of One-and Two-Dimensional Nanomaterials November 29-December 2 , 2004 Chairs (2004) (0)
- Graph Theoretical Study on the Conductivity of Single-Molecular Junctions Containing Heteroatoms (2020) (0)
- Concepts of Computational Approach to Explore Heterogeneous Catalysts for Direct Methane Conversion (2023) (0)
- Stacking of a Cofacially Stacked Iron Phthalocyanine Dimer on Graphite Achieved High Catalytic CH4 Oxidation Activity Comparable to That of pMMO (2023) (0)
- Tetranuclear ruthenium(II) complex with a dinucleating ligand forming multi-mixed-valence states. (2014) (0)
- Methane Selective Oxidation to Methanol Catalyzed by Metal-Exchanged Zeolites: A Review of Active Sites and Their Reactivity (2019) (0)
- Ab initio MO study of m-phenylenediamine and 2,4-diamino-1,3,5-triazine dication diradicals (1997) (0)
- The Chemistry of Benzodisilacyclobutenes and Benzobis(disilacyclobutene)s: New Development of Transition‐Metal‐Catalyzed Reactions, Stereochemistry and Theoretical Studies (2016) (0)
- Theoretical Study of the Direct Conversion of Methane by First-Row Transition-Metal Oxide Cations in the Gas Phase (2020) (0)
- Mechanistic study on reduction of nitric oxide to nitrous oxide using a dicopper complex. (2022) (0)
- Molecular Understanding of Adhesion of Epoxy Resin to Graphene and Graphene Oxide Surfaces in Terms of Orbital Interactions. (2023) (0)
- Chemical induced permittivity-change (CIP) effects on metal nanoparticles (2019) (0)
- Macroscopic Polarization Change via Electron Transfer in a Valence Tautomeric Cobalt Complex (2020) (0)
- Synthesis, Structure, and Catalytic Function of a Disulfide-Bridged Dicopper(I) Complex. (2000) (0)
- Heterointerface Created on Au‐Cluster‐Loaded Unilamellar Hydroxide Electrocatalysts as a Highly Active Site for the Oxygen Evolution Reaction (Adv. Mater. 16/2022) (2022) (0)
- Correction: Catalytic C-H amination driven by intramolecular ligand-to-nitrene one-electron transfer through a rhodium(iii) centre. (2017) (0)
- Synthesis of poly(m-aniline) derivatives (1994) (0)
- Selected Paper : Computational Mutation Study of the Roles of Catalytic Residues in Coenzyme B₁₂-Dependent Diol Dehydratase (2016) (0)
- Studies on electronic and magnetic properties in solid state chemistry (1992) (0)
- Initial step of B12-dependent enzymatic catalysis: energetic implications regarding involvement of the one-electron-reduced form of adenosylcobalamin cofactor (2011) (0)
- Three‐Step Spin State Transition and Hysteretic Proton Transfer in the Crystal of an Iron(II) Hydrazone Complex (2020) (0)
- CCDC 1486145: Experimental Crystal Structure Determination (2016) (0)
- Orbital Concept for Methane Activation (2020) (0)
- Theoretical Study of the Influence of Temperature on Adhesion between Alumina and Epoxy Resin (2017) (0)
- Second-Order Effects on the Interchain and Interlayer Interactions in Low-Dimensional Electronic Systems (2000) (0)
- Theoretical Study on the Relation between the Frontier Orbital and the Conductance in Aromatic Single-Molecular Parallel Circuits (2019) (0)
- A cluster model study of the electron–phonon interaction in magnesium diborate (2001) (0)
- Alkane Hydroxylation Catalyzed by A Nickel Complex Supported by Non-innocent Ligand (2017) (0)
- Special Issue: Seventh congress of the international society for theoretical chemical physics (2013) (0)
- Synthesis, redox properties, and catalytic hydrogen gas generation of porphycene cobalt complexes (2022) (0)
- Exploring the Optimal Alloy for Nitrogen Activation by Combining Bayesian Optimization with Density Functional Theory Calculations (2022) (0)
- Cover Feature: Quadruple Role of Pd Catalyst in Domino Reaction Involving Aryl to Alkyl 1,5‐Pd Migration to Access 1,9‐Bridged Triptycenes (Chem. Eur. J. 45/2021) (2021) (0)
- Intramolecular Hiyama Coupling: Synthesis of 1,8,13‐Trisubstituted Chiral Triptycenes with Three Different Substituents by Intramolecular Substituent Transfer (2023) (0)
- Stereochemistry of Disilanylene-Containing Cyclic Compounds — Synthesis and Palladium-Catalyzed Reactions of cis- and trans-3,4-Benzo-1,2-diisopropyl-1,2-dimethyl-1,2-disilacyclobut-3-ene. (2010) (0)
- Site-selective radical reactions of kinetically stable open-shell singlet diradicaloid difluorenoheteroles with tributyltin hydride and azo-based radical initiators (2023) (0)
- Cover Picture: TiO2‐Supported Re as a General and Chemoselective Heterogeneous Catalyst for Hydrogenation of Carboxylic Acids to Alcohols (Chem. Eur. J. 5/2017) (2017) (0)
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What Schools Are Affiliated With Kazunari Yoshizawa?
Kazunari Yoshizawa is affiliated with the following schools:
