Shigeyoshi Sakaki
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Computer Science
Shigeyoshi Sakaki'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)Shigeyoshi Sakaki'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
- Bidirectional chemo-switching of spin state in a microporous framework. (2009) (416)
- Self-Accelerating CO Sorption in a Soft Nanoporous Crystal (2014) (354)
- A Molecular Orbital Study on the Hole Transport Property of Organic Amine Compounds (1999) (211)
- Design and control of gas diffusion process in a nanoporous soft crystal (2019) (193)
- Iridium-catalyzed borylation of benzene with diboron. Theoretical elucidation of catalytic cycle including unusual iridium(v) intermediate. (2003) (192)
- Carbon dioxide capture and efficient fixation in a dynamic porous coordination polymer (2019) (174)
- C−H Bond Activation of Benzene and Methane by M(η2-O2CH)2 (M = Pd or Pt). A Theoretical Study (2000) (156)
- Ruthenium(II)-catalyzed hydrogenation of carbon dioxide to formic acid. Theoretical study of real catalyst, ligand effects, and solvation effects. (2005) (151)
- Discrete Sandwich Compounds of Monolayer Palladium Sheets (2006) (147)
- Efficient Catalyst for Acceptorless Alcohol Dehydrogenation: Interplay of Theoretical and Experimental Studies (2014) (125)
- The Suzuki-Miyaura Coupling of Nitroarenes. (2017) (116)
- Theoretical study of platinum(0)-catalyzed hydrosilylation of ethylene. Chalk-Harrod mechanism or modified Chalk-Harrod mechanism (1998) (112)
- para-Selective Alkylation of Benzamides and Aromatic Ketones by Cooperative Nickel/Aluminum Catalysis. (2016) (112)
- Theoretical study of trans-metalation process in palladium-catalyzed borylation of iodobenzene with diboron. (2004) (112)
- Theoretical Study of Ruthenium-Catalyzed Hydrogenation of Carbon Dioxide into Formic Acid. Reaction Mechanism Involving a New Type of σ-Bond Metathesis (2000) (105)
- Density Gradation of Open Metal Sites in the Mesospace of Porous Coordination Polymers. (2017) (96)
- New generation of the reference interaction site model self-consistent field method: introduction of spatial electron density distribution to the solvation theory. (2007) (89)
- Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid. Theoretical Study of Significant Acceleration by Water Molecules (2006) (87)
- Synthesis of a new copper(I) complex, [Cu(tmdcbpy)2]+ (tmdcbpy = 4,4′,6,6′-tetramethyl-2,2′-bipyridine-5,5′-dicarboxylic acid), and its application to solar cells (2002) (86)
- Reductive Cross-Coupling of Conjugated Arylalkenes and Aryl Bromides with Hydrosilanes by Cooperative Palladium/Copper Catalysis. (2016) (84)
- Structures and binding energies of benzene-methane and benzene-benzene complexes : an ab initio SCF/MP2 study (1993) (83)
- Theoretical study of rhodium(III)-catalyzed hydrogenation of carbon dioxide into formic acid. Significant differences in reactivity among rhodium(III), rhodium(I), and ruthenium(II) complexes. (2002) (81)
- Why Does the Rhodium-Catalyzed Hydrosilylation of Alkenes Take Place through a Modified Chalk−Harrod Mechanism? A Theoretical Study (2002) (81)
- Why does fluoride anion accelerate transmetalation between vinylsilane and palladium(II)-vinyl complex? Theoretical study. (2008) (75)
- Nickel-catalyzed double carboxylation of alkynes employing carbon dioxide. (2014) (75)
- Theoretical study of the Cp2Zr-catalyzed hydrosilylation of ethylene. Reaction mechanism including new sigma-bond activation. (2004) (72)
- Dual-Ligand Porous Coordination Polymer Chemiresistor with Modulated Conductivity and Porosity. (2020) (70)
- Levoglucosan formation from crystalline cellulose: importance of a hydrogen bonding network in the reaction. (2013) (68)
- Syntheses, structures, and coordination chemistry of phosphole-containing hybrid calixphyrins: promising macrocyclic P,N2,X-mixed donor ligands for designing reactive transition-metal complexes. (2008) (67)
- A Theoretical Investigation on CO Oxidation by Single‐Atom Catalysts M1/γ‐Al2O3 (M=Pd, Fe, Co, and Ni) (2017) (67)
- Thermal degradation of methyl beta-D-glucoside. a theoretical study of plausible reaction mechanisms. (2009) (66)
- Rhodium Complexes Bearing PAlP Pincer Ligands. (2018) (66)
- Oxidative addition reactions of saturated Si-X bonds (X = H, F, C, or Si) to Pt(PH3)2. An ab initio MO/MP4 study (1993) (65)
- Absorption of CO2 and CS2 into the Hofmann-type porous coordination polymer: electrostatic versus dispersion interactions. (2013) (62)
- Regioselective beta-metalation of meso-phosphanylporphyrins. Structure and optical properties of porphyrin dimers linked by peripherally fused phosphametallacycles. (2008) (60)
- Theoretical Study on σ-Bond Activation of (HO)2B−XH3 by M(PH3)2 (X = C, Si, Ge, or Sn; M = Pd or Pt). Noteworthy Contribution of the Boryl pπ Orbital to M−Boryl Bonding and Activation of the B−X σ-Bond (1999) (59)
- Theoretical study of C-H and N-H sigma-bond activation reactions by titinium(IV)-imido complex. Good understanding based on orbital interaction and theoretical proposal for N-H sigma-bond activation of ammonia. (2007) (57)
- Reaction of BX2−BX2 (X = H or OH) with M(PH3)2 (M = Pd or Pt). A Theoretical Study of the Characteristic Features (1997) (57)
- Structure and coordinate bonding nature of nickel(0) and copper(I) carbon dioxide complexes. An ab initio molecular orbital study (1982) (55)
- Aromatic C–H σ-Bond Activation by Ni0, Pd0, and Pt0 Alkene Complexes: Concerted Oxidative Addition to Metal vs Ligand-to-Ligand H Transfer Mechanism (2017) (55)
- Phosphorus-containing hybrid calixphyrins: promising mixed-donor ligands for visible and efficient palladium catalysts. (2006) (55)
- A Theoretical Study of Nickel(0)-Catalyzed Phenylcyanation of Alkynes. Reaction Mechanism and Regioselectivity (2009) (53)
- Unexpected electronic process of H2 activation by a new nickel borane complex: comparison with the usual homolytic and heterolytic activations. (2013) (52)
- The crucial role of a Ni(I) intermediate in Ni-catalyzed carboxylation of aryl chloride with CO2: a theoretical study. (2013) (50)
- Pd(II)-promoted direct cross-coupling reaction of arenes via highly regioselective aromatic C-H activation: a theoretical study. (2010) (49)
- σ-Bond activation of small molecules and reactions catalyzed by transition-metal complexes: theoretical understanding of electronic processes. (2014) (49)
- Cooperative Bond Scission in a Soft Porous Crystal Enables Discriminatory Gate Opening for Ethylene over Ethane. (2017) (45)
- Heteropolynuclear complexes of 3,5-dimethylpyrazolate [Pt2M4(Me2pz)8] (M = Ag, Cu). Highly luminescent character of the triplet excited state based on mixed-metal cores. (2008) (44)
- C2H4 Insertion into PtII-SiH3 and PtII-H Bonds. An ab Initio MO/MP4 Study (1994) (44)
- An ab initio MO/SD-CI study of model complexes of intermediates in electrochemical reduction of carbon dioxide catalyzed by NiCl2(cyclam) (1992) (44)
- Host-guest Interaction Modulation in Porous Coordination Polymers for Inverse Selective CO2/C2H2 separation. (2021) (43)
- Remarkably Wide Range of Bond Distance Adjustment of d9−d9 Pd−Pd Interactions to Change in Coordination Environment (1998) (43)
- Comparison of electronic structure theories for solvated molecules: RISM-SCF versus PCM (2004) (43)
- Electronic structure of four-coordinate iron(I) complex supported by a bis(phosphaethenyl)pyridine ligand. (2010) (43)
- Theoretical study of M(PH3)2 complexes of C60, corannulene (C20H10), and sumanene (C21H12) (M = Pd or Pt). Unexpectedly large binding energy of M(PH3)2(C60). (2005) (43)
- Successful photocatalytic reduction of methylviologen (MV2+) with [Cu(NN)(PPh3)2]+ (NN = 2,9-dimethyl-1,10-phenanthroline or 4,4',6,6'-tetramethyl-2,2'-bipyridine) upon near-UV-light irradiation and a novel solvent effect on its catalytic activity (1986) (42)
- Reasons Two Nonstrained C–C σ-Bonds Can Be Easily Cleaved in Decyanative [4 + 2] Cycloaddition Catalyzed by Nickel(0)/Lewis Acid Systems. Theoretical Insight (2015) (42)
- A theoretical analysis of a Diels-Alder reaction in ionic liquids. (2009) (41)
- Factors Controlling the Reactivity of Heteroarenes in Direct Arylation with Arylpalladium Acetate Complexes (2013) (40)
- Is a Transition State Planar or Nonplanar in Oxidative Additions of C−H, Si−H, C−C, and Si−C σ-Bonds to Pt(PH3)2? A Theoretical Study (1998) (40)
- Selective Formation and Efficient Photocurrent Generation of [70]Fullerene–Single‐Walled Carbon Nanotube Composites (2010) (40)
- Formation of a germylyne complex: dehydrogenation of a hydrido(hydrogermylene)tungsten complex with mesityl isocyanate. (2012) (39)
- Comparison of electronic structure, stereochemistry, and coordinate bonds between Ni(0)-SO2 complexes and nonmetal SO2 complexes and nonmetal SO2 complexes. An MO study (1985) (39)
- Evaluation of the σ-Donation from Group 11 Metals (Cu, Ag, Au) to Silane, Germane, and Stannane Based on the Experimental/Theoretical Systematic Approach (2015) (39)
- Theoretical Insight into Gate-Opening Adsorption Mechanism and Sigmoidal Adsorption Isotherm into Porous Coordination Polymer. (2018) (38)
- Theoretical study of pyrazolate-bridged dinuclear platinum(II) complexes: interesting potential energy curve of the lowest energy triplet excited state and phosphorescence spectra. (2008) (37)
- Can carbon dioxide coordinate to a nickel(I) complex? An ab initio MO/SD-CI study (1990) (37)
- Binding energy of transition-metal complexes with large pi-conjugate systems. Density functional theory vs post-Hartree-Fock methods. (2007) (37)
- New Insights into Structures, Stability, and Bonding of μ-Allyl Ligands Coordinated with Pd−Pd and Pd−Pt Fragments (1996) (37)
- Pt-catalyzed hydrosilylation of ethylene. A theoretical study of the reaction mechanism (1999) (36)
- Catalytic transfer hydrogenation by a trivalent phosphorus compound: phosphorus-ligand cooperation pathway or P(III) /P(V) redox pathway? (2014) (36)
- A palladium-catalyzed reaction of a .pi.-allyl ligand with a nucleophile. An MO study about a feature of the reaction and a ligand effect on the reactivity (1980) (35)
- A theoretical study of the C-H activation of methane derivatives. Significant effects of electron-withdrawing substituents (1998) (35)
- Theory of emission state of tris(8-quinolinolato)aluminum and its related compounds (2001) (35)
- Oxygen atom transfer reactions of iridium and osmium complexes: theoretical study of characteristic features and significantly large differences between these two complexes. (2009) (35)
- Analytical energy gradient for reference interaction site model self-consistent field explicitly including spatial electron density distribution. (2009) (35)
- Coordination mode and bonding nature of carbon dioxide in d8 [Co(alcn(2(CO2)]- (alcn = HNCHCHCHO-). An ab initio MO study (1987) (34)
- Ab initio MO study of carbon dioxide insertion into a copper(I)-hydrogen bond. Semiquantitative understanding of changes in geometry, bonding, and electron distribution during the reaction (1989) (34)
- Consistent scheme for computing standard hydrogen electrode and redox potentials (2013) (34)
- Oxidation reaction by xanthine oxidase: theoretical study of reaction mechanism. (2007) (33)
- Theoretical study of reactivity of Ge(II)-hydride compound: comparison with Rh(I)-hydride complex and prediction of full catalytic cycle by Ge(II)-hydride. (2013) (33)
- Reaction paths of carbonyl insertion into the platinum(II)-methyl bond. An MO study (1983) (33)
- Generation of dihydrogen molecule and hydrosilylation of carbon dioxide catalyzed by zinc hydride complex: theoretical understanding and prediction. (2014) (33)
- The barrier origin on the reaction of CO2 + OH− in aqueous solution (2007) (33)
- Solvation effects in oxidative addition reaction of Methyliodide to Pt(II) complex: A theoretical study with RISM–SCF method (2008) (32)
- Theoretical study of rhenium dinuclear complexes: Re-Re bonding nature and electronic structure. (2006) (32)
- Ab Initio MO Study of the CO2 Insertion into the Cu(I)-R Bond (R = H, CH3, or OH). Comparison between the CO2 Insertion and the C2H4 Insertion (1995) (31)
- Cooperative Catalysis of Combined Systems of Transition-Metal Complexes with Lewis Acids: Theoretical Understanding. (2016) (31)
- Magnesiation of Aryl Fluorides Catalyzed by a Rhodium-Aluminum Complex. (2020) (31)
- Stabilization of a Silaaldehyde by its η(2) Coordination to Tungsten. (2016) (30)
- Catalytic Hydrogenation of Carbon Dioxide with Ammonia-Borane by Pincer-Type Phosphorus Compounds: Theoretical Prediction. (2016) (30)
- Carbon dioxide capture at the molecular level. (2009) (29)
- Bonding in Ni(PH3)2(C2H4) and Ni(PH3)2(C2H2). Ab initio SCF-MO study (1981) (29)
- Bonding nature and reaction behavior of inter-element linkages with transition metal complexes. A theoretical study (2000) (29)
- Geometries, Bonding Nature, and Relative Stabilities of Dinuclear Palladium(I) π-Allyl and Mononuclear Palladium(II) π-Allyl Complexes. A Theoretical Study (1997) (29)
- A theoretical study of an unusual Y-shaped three-coordinate Pt complex: Pt(0) σ-disilane complex or Pt(II) disilyl complex? (2012) (29)
- Theoretical and computational studies of organometallic reactions: successful or not? (2010) (29)
- Theoretical study on the transition-metal oxoboryl complex: M-BO bonding nature, mechanism of the formation reaction, and prediction of a new oxoboryl complex. (2012) (29)
- Effects of PAr3 Ligands on Direct Arylation of Heteroarenes with Isolated [Pd(2,6-Me2C6H3)(μ-O2CMe)(PAr3)]4 Complexes (2014) (28)
- sp3 C-H Borylation Catalyzed by Iridium(III) Triboryl Complex: Comprehensive Theoretical Study of Reactivity, Regioselectivity, and Prediction of Excellent Ligand. (2019) (28)
- Chromatographic separation of geometrical isomers using highly oriented polymer-immobilized silica gels (1994) (28)
- A highly parallelizable integral equation theory for three dimensional solvent distribution function: application to biomolecules. (2009) (28)
- Noble reaction features of bromoborane in oxidative addition of B-Br σ-bond to [M(PMe3)2] (M=Pt or Pd): theoretical study. (2011) (27)
- New palladium(II) complex of P,S-containing hybrid calixphyrin. Theoretical study of electronic structure and reactivity for oxidative addition. (2009) (27)
- Ab initio MO study of carbon dioxide insertion into a methyl-copper(I) bond. Critical difference from CO2 insertion into a hydrogen-copper(I) bond (1989) (27)
- Geometry, electronic structure, and coordination ability of (diiminoethane)bis(phosphine)copper(1+) at the lowest energy triplet metal-to-ligand charge-transfer excited state. A theoretical study (1992) (26)
- Theoretical and Computational Study of a Complex System Consisting of Transition Metal Element(s): How to Understand and Predict Its Geometry, Bonding Nature, Molecular Property, and Reaction Behavior (2015) (26)
- RISM-SCF-SEDD study on the symmetry breaking of carbonate and nitrate anions in aqueous solution. (2010) (26)
- Theoretical study of oxidative additions of H2 and MeCN to a nickel(0) complex: significantly large correlation effects and characteristic features of the reaction. (2007) (26)
- Formation of the oxanickelacyclopentene complex from nickel(0), carbon dioxide, and alkyne. An ab initio MO/SD-CI study (1993) (26)
- Modulating fluorescence of 8-quinolinolato compounds by functional groups: A theoretical study (2001) (26)
- Transition-Metal-Mediated Germanium–Fluorine Activation: Inverse Electron Flow in σ-Bond Metathesis (2016) (26)
- Direct observation of the energy gap in lutetium bisphthalocyanine thin films (2009) (26)
- Electronic structure of lithium phthalocyanine studied by ultraviolet photoemission spectroscopy (2000) (25)
- The crucial roles of MgCl2 as a non-innocent additive in the Ni-catalyzed carboxylation of benzyl halide with CO2. (2014) (25)
- Ab initio MO study of palladium-assisted nucleophilic attack on a coordinated olefin: semiquantitative understanding of the reaction and the mechanism of palladium acceleration (1987) (25)
- Theoretical study of low-spin, high-spin, and intermediate-spin states of [Fe(III)(pap)2](+) (pap = N-2-pyridylmethylidene-2-hydroxyphenylaminato). Mechanism of light-induced excited spin state trapping. (2007) (25)
- Ab initio MO study of nickel(0) complexes: stereochemistry of Ni(PH3)2L (L = H2CO or (CO)2) and comparison of coordinate bonds of various ligands (1983) (25)
- Characteristic features of carbon dioxide insertion into a copper-hydrogen bond. An ab initio MO study (1988) (24)
- Syntheses and luminescent properties of 3,5-diphenylpyrazolato-bridged heteropolynuclear platinum complexes. The influence of chloride ligands on the emission energy revealed by the systematic replacement of chloride ligands by 3,5-dimethylpyrazolate. (2012) (24)
- Theoretical study of the structure, bonding nature, and reductive elimination reaction of Pd(XH3) (η3-C3H5) (PH3) (X = C, Si, Ge, Sn). Hypervalent behavior of group 14 elements (1999) (24)
- Luminescent heteropolynuclear complexes of 3,5-dimethylpyrazolate [Pt2Au2M2(Me2pz)8] (M = Ag, Cu) showing the synergistic effect of three transition elements in the excited state. (2009) (23)
- Theoretical study on high-spin to low-spin transition of {Fe(pyrazine)[Pt(CN)4]}: Guest-induced entropy decrease (2011) (23)
- OXIDATIVE ADDITION OF SIH4 TO PT(PH3)2. AN AB INITIO MO/MP4 STUDY (1991) (23)
- Theoretical Study of Nickel-Catalyzed Selective Alkenylation of Pyridine: Reaction Mechanism and Crucial Roles of Lewis Acid and Ligands in Determining the Selectivity. (2017) (23)
- Theoretical Mechanistic Study of Novel Ni(0)-Catalyzed [6 – 2 + 2] Cycloaddition Reactions of Isatoic Anhydrides with Alkynes: Origin of Facile Decarboxylation (2013) (23)
- Atmospheric pressure chemical ionization of explosives using alternating current corona discharge ion source. (2015) (22)
- How Can We Understand Au8 Cores and Entangled Ligands of Selenolate- and Thiolate-Protected Gold Nanoclusters Au24(ER)20 and Au20(ER)16 (E = Se, S; R = Ph, Me)? A Theoretical Study. (2015) (22)
- ESR and MO studies of some C4v symmetrical ruthenium(III) complexes (1982) (22)
- Evaluation procedure of electrostatic potential in 3D-RISM-SCF method and its application to hydrolyses of cis- and transplatin complexes. (2012) (22)
- Optical control of neuronal firing via photoinduced electron transfer in donor–acceptor conjugates† †Electronic supplementary information (ESI) available: Experimental procedures and spectroscopic data for all new compounds, supplementary characterizations, and optimized structures by theoretical ca (2016) (22)
- Catalysis of Cu Cluster for NO Reduction by CO: Theoretical Insight into the Reaction Mechanism (2019) (22)
- Improvement of the photochemical reactivity of [Cu(dmp)P2]+ (dmp=2,9-dimethyl-1,10-phenanthroline; P=tertiary phosphine) by substituting PPh3 with larger phosphines: application to photoreduction of methylviologen (1987) (22)
- Structural Deformation Energy Modulation Strategy in a Soft Porous Coordination Polymer with Interpenetrated Framework. (2020) (22)
- Ab initio study on SN2 reaction of methyl p-nitrobenzenesulfonate and chloride anion in [mmim][PF6]. (2010) (21)
- Photoinduced electron transfer between [Cu(dmphen)L2]+[dmphen = 2,9-dimethyl-1,10-phenanthroline, L = PPhn(C6H4OMe-p)3 –n(n= 0–3)] and methyl viologen (1996) (21)
- Theoretical study of excited states of pyrazolate- and pyridinethiolate-bridged dinuclear platinum(II) complexes: relationship between geometries of excited states and phosphorescence spectra. (2010) (21)
- Transition-Metal-Mediated Cleavage of Fluoro-Silanes under Mild Conditions. (2016) (21)
- Silapropargyl/silaallenyl and silylene acetylide complexes of [Cp(CO)2W]+. Theoretical study of their interesting bonding nature and formation reaction. (2006) (20)
- How to Stabilize η3-Silapropargyl/Alkynylsilyl Complex of [CpL2M]+(L = CO, PMe3, or PF3 and M = W or Mo): Theoretical Prediction (2009) (20)
- Experimental and Theoretical Study of a Tungsten Dihydride Silyl Complex: New Insight into Its Bonding Nature and Fluxional Behavior (2010) (20)
- Ethylene, silene, and disilene coordinate bonds with platinum(0) and platinum(II). An ab initio MO/MP4 and SD-CI study (1991) (20)
- Oxidative addition of a C-H σ bond to M(PH3)2 (M = Pd or Pt). An ab initio molecular orbital study on the chelate phosphine effect (1997) (20)
- Ab Initio MO Study of the Geometry, η3 ⇄ η1 Conversion, and Reductive Elimination of a Palladium(II) η3-Allyl Hydride Complex and Its Platinum(II) Analogue (1996) (20)
- DRIFT and Theoretical Studies of Ethylene/Ethane Separation on Flexible and Microporous [Cu2(2,3-pyrazinedicarboxylate)2(pyrazine)]n: DRIFT and Theoretical Studies of Ethylene/Ethane Separation (2014) (20)
- Ab initio MO and SD-CI study of (carbon dioxide)bis(phosphine)nickel. Electron correlation effects on geometry, binding energy, and electronic structure (1990) (20)
- How To Perform Suzuki–Miyaura Reactions of Nitroarene or Nitrations of Bromoarene Using a Pd0 Phosphine Complex: Theoretical Insight and Prediction (2018) (20)
- Synthesis, Geometry, and Bonding Nature of Heptacoordinate Compounds of Silicon and Germanium Featuring Three Phosphine Donors (2014) (19)
- Characterization of Rh-Al Bond in Rh(PAlP) (PAlP = Pincer-type Diphosphino-Aluminyl Ligand) in Comparison with Rh(L)(PMe3)2 (L = AlMe2, Al(NMe2)2, BR2, SiR3, CH3, Cl, or OCH3): Theoretical Insight. (2019) (19)
- Theoretical study of dioxygen binding process in iron(III) catechol dioxygenase: "oxygen activation" vs "substrate activation". (2009) (19)
- ELECTRONIC STRUCTURES AND STEREOCHEMISTRY OF SOME SIDE-ON DIOXYGEN COMPLEXES (1978) (19)
- Binding energies and bonding nature of MX(CO)(PH3)2(C60) (M = RH or Ir; X = H or Cl) : Theoretical study (2007) (19)
- Semi-empirical SCF-MO Studies of Pd(II)- and Hg(II)-Ethylene Complexes, the Oxymercuration and the Wacker Reaction (1974) (19)
- Distortion of Electronic Structure in Solvated Molecules: Tautomeric Equilibrium of 2-Pyridone and 2-Hydroxypridine in Water Studied by the RISM-SCF Method (2004) (19)
- Reaction Behavior of NO Molecule on Surface of Mn Particle (M = Ru, Rh, Pd, and Ag; n = 13 and 55): Theoretical Study of Its Dependence on Transition-Metal Element. (2019) (18)
- Semi-empirical SCF-MO Studies of Electronic Structures of Pt-Ethylene and Pt-Acetylene Complexes (1975) (18)
- Interaction of various gas molecules with paddle-wheel-type open metal sites of porous coordination polymers: theoretical investigation. (2014) (18)
- Effective interaction energy of water dimer at room temperature: an experimental and theoretical study. (2007) (18)
- Synthesis of thiophene-containing hybrid calixphyrins of the 5,10-porphodimethene type. (2008) (18)
- Theoretical Study of Hydrogenation Catalysis of Phosphorus Compound and Prediction of Catalyst with High Activity and Wide Application Scope (2016) (18)
- Theoretical Study of Tungsten η3-Silaallyl/η3-Vinylsilyl and Vinyl Silylene Complexes: Interesting Bonding Nature and Relative Stability (2007) (18)
- Frontier orbital consistent quantum capping potential (FOC-QCP) for bulky ligand of transition metal complexes. (2008) (18)
- Formation of the Oxanickelacyclopentene Complex from Nickel(0), Carbon Dioxide, and Alkyne. An ab initio MO/SD-CI Study. Part II. Reactivity and Regioselectivity of Hydroxyacetylene (1995) (18)
- Enhancement of Diastereomer Selectivity Using Highly-Oriented Polymer Stationary Phase (2000) (18)
- Platinum-catalyzed hydrosilylation of ethylene. A theoretical study on the reaction mechanism involving cis–trans isomerization of PtH(SiH3)(PH3)2 (1999) (17)
- Synthesis, Structure, and Bonding Nature of Ethynediyl-Bridged Bis(silylene) Dinuclear Complexes of Tungsten and Molybdenum (2011) (17)
- Theoretical Study of One-Electron Oxidized Mn(III)- and Ni(II)-Salen Complexes: Localized vs Delocalized Ground and Excited States in Solution. (2014) (17)
- Isolation of a hydrogen-bridged bis(silylene) tungsten complex: a snapshot of a transition state for 1,3-hydrogen migration. (2015) (17)
- Solvation structure of coronene-transition metal complex: a RISM-SCF study. (2011) (17)
- An electron spin resonance study of osmium(III)- and ruthenium(III)- ammine complexes (1978) (17)
- Electronic structures of organo-transition-metal complexes I. Silver(I)-Olefin complexes (1973) (17)
- The important role of the Mo-Mo quintuple bond in catalytic synthesis of benzene from alkynes. A theoretical study. (2014) (17)
- {2 + 2} Cycloaddition of alkyne with titanium-imido complex: theoretical study of determining factor of reactivity and regioselectivity. (2010) (16)
- Pd/NHC-catalyzed cross-coupling reactions of nitroarenes. (2019) (16)
- Deep blue mixed-valent PtIIIPtIIIPtII complex [Pt3Br2(mu-pz)6] (pz=pyrazolate) showing valence-detrapping behavior in solution. (2006) (16)
- A new analysis of molecular orbital wave functions based on resonance theory. (2006) (16)
- A theoretical study of platinum-catalyzed disilylation of alkene (1997) (16)
- Theoretical study on aquation reaction of cis-platin complex: RISM-SCF-SEDD, a hybrid approach of accurate quantum chemical method and statistical mechanics. (2011) (16)
- Three competitive transition states at the glycosidic bond of sucrose in its acid-catalyzed hydrolysis. (2013) (16)
- DFT Mechanistic Study on Alkene Hydrogenation Catalysis of Iron Metallaboratrane: Characteristic Features of Iron Species (2017) (16)
- Electronic structure and enhanced reactivity of carbon dioxide coordinated with a rhodium(I) complex. An ab initio MO study (1989) (16)
- A theoretical study of co insertion reactions: an assessment of electron correlation effects (1987) (16)
- A Theoretical Study on the Oxidative Addition of an Si-X Bond (X = H or Si) to M(PH3)2 (M = Pd or Pt). A Comparison of the Reactivity between Pt(PH3)2 and Pd(PH3)2 (1995) (16)
- Transition states of the 3MLCT to 3MC conversion in Ru(bpy)2(phen derivative)2+ complexes (2015) (15)
- New evaluation of reconstructed spatial distribution function from radial distribution functions. (2006) (15)
- Characterization of AlPO4(110) Surface in Adsorption of Rh Dimer and Its Comparison with γ-Al2O3(100) Surface: A Theoretical Study (2015) (15)
- Inverted sandwich type dinuclear chromium(I) complex and its analogues of scandium(I), titanium(I), vanadium(I), manganese(I), and iron(I): theoretical study of electronic structure and bonding nature. (2010) (15)
- Mo-Mo Quintuple Bond is Highly Reactive in H-H, C-H, and O-H σ-Bond Cleavages Because of the Polarized Electronic Structure in Transition State. (2017) (15)
- M2E2 four-member ring structure, M2(μ-EH2)2(P2)2 (M=Pd or Pt; E=Si or Ge; P2=(PH3)2 or H2PCH2CH2PH2) versus μ-disilene and μ-digermene-bridged structures, M2(μ-E2H4)(P2)2. A theoretical study (2001) (15)
- Reactivity of Pd(PH3)2 for Oxidative Additions of the Si-X .sigma.-Bonds (X = H, C, Si). An ab Initio MO/MP4 Study (1994) (15)
- Analysis on solvated molecules with a new energy partitioning scheme for intra- and intermolecular interactions. (2006) (15)
- Ni(I)-Hydride Catalyst for Hydrosilylation of Carbon Dioxide and Dihydrogen Generation: Theoretical Prediction and Exploration of Full Catalytic Cycle (2018) (15)
- Factor F430-Like Catalysis of Ni(tmtaa)(tmtaa=Dianion of 6,8,15,17-Tetramethyl-5,14-dihydrodibenzo(b,i)(1,4,8,11)tetraazacyclotetradecine) for Reductive Dehalogenation of Alkyl Halides. (1994) (15)
- Aurophilicity-mediated Construction of Emissive Porous Molecular Crystals as Versatile Hosts for Liquid and Solid Guests. (2020) (15)
- Theoretical study of photoinduced epoxidation of olefins catalyzed by ruthenium porphyrin. (2011) (14)
- The CNDO-type Molecular Orbital Calculations of MnO4−, CrO42−, PdX42−, and PdX62− (1973) (14)
- Core–Shell versus Other Structures in Binary Cu38–nMn Nanoclusters (M = Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au; n = 1, 2, and 6): Theoretical Insight into Determining Factors (2017) (14)
- AB INITIO MO STUDY OF THE COORDINATION MODES AND BONDING NATURE OF RHODIUM(I)-DINITROGEN COMPLEXES (1985) (14)
- Semi-empirical SCF–MO Studies of Platinum Hydrides and the Insertion Reaction of Ethylene into the Pt(II)–H Bond (1975) (14)
- Decarboxylation of 2-lactylthiazolium cation. AM1 and ab initio MO/MP2 studies (1993) (14)
- Why is the nickel(II) diphenyldiimine complex the best catalyst for polymerization of ethylene in three kinds of cationic nickel(II) complexes, [Ni(CH3)L](+) (L = diphenyldiimine, 2,2 '-bipyridine, or 1,2-diphosphinoethane)? A theoretical study (2002) (14)
- Detection of Potential Molecular Recognition Ability in Linear Poly(methyl acylate) (1997) (14)
- Fluoro Silane Activation by Pd/Ni→Si‒F→Lewis Acid Interaction: an Entry to Catalytic Sila-Negishi Coupling. (2020) (14)
- Catalytic ability of cobalt(II) and nickel(II) chiral diphosphine complexes for asymmetric hydrogenation of prochiral unsaturated esters (1984) (14)
- Insertion of carbon dioxide into a rhodium(III)–hydride bond: a theoretical study† (1998) (14)
- Activation of Strong Boron-Fluorine and Silicon-Fluorine σ-Bonds: Theoretical Understanding and Prediction. (2015) (14)
- Why is the η1-C coordination mode preferred for CO2 in [Co(N,N′-ethylenebis(salicydeneaminato))(CO2)]−? an ab-initio MO study (1986) (14)
- Bonding nature of open-lantern-type dinuclear Cr(II) complexes. Theoretical study with the MRMP2 method. (2009) (14)
- First principle theory for pKa prediction at molecular level: pH effects based on explicit solvent model. (2009) (13)
- Two‐step evaluation of binding energy and potential energy surface of van der Waals complexes (2012) (13)
- Aqueous solvation of p-aminobenzonitrile in the excited states: a molecular level theory on density dependence. (2010) (13)
- Enantioselectivities in Electron-Transfer and Excited State Quenching Reactions of a Chiral Ruthenium Complex Possessing a Helical Structure (1999) (13)
- Stereoselective electron-transfer reaction between ferrocytochrome c and tris(acetylacetonato)cobalt(III) (1989) (13)
- Theoretical study of Cp2Zr-, (MeO)2Zr-, and M(PH3)-mediated coupling reactions of acetylenes (M = Ni, Pt). Significant differences between early- and late-transition-metal complexes (2005) (13)
- Multistate CASPT2 study of native iron(III)-dependent catechol dioxygenase and its functional models: electronic structure and ligand-to-metal charge-transfer excitation. (2011) (13)
- Iridium Hydride Mediated Stannane–Fluorine and −Chlorine σ-Bond Activation: Reversible Switching between X-Type Stannyl and Z-Type Stannane Ligands (2017) (12)
- Delocalization of the Excited State and Emission Spectrum of the Platinum(II) Bipyridine Complex in Crystal: Periodic QM/MM Study (2020) (12)
- Tunable acetylene sorption by flexible catenated metal–organic frameworks (2022) (12)
- New Reduction Catalysis of Metalloporphyrins. Catalytic Reduction of Nitrobenzene to Aniline with Tetraphenylporphyrinato-iron(III) Chloride–NaBH4 System (1991) (12)
- Theoretical Insight into Core–Shell Preference for Bimetallic Pt-M (M = Ru, Rh, Os, and Ir) Cluster and Its Electronic Structure (2018) (12)
- A resonance theory consistent with Mulliken-population concept (2011) (12)
- Localization or delocalization in the electronic structure of Creutz-Taube-type complexes in aqueous solution. (2007) (12)
- Stabilization of Vinylidene-type and Acetylene-type Si2H2 Species by Coordination with Rhodium(I) and Platinum(0) Complexes. Theoretical Proposals (2005) (12)
- An analysis of 3D solvation structure in biomolecules: application to coiled coil serine and bacteriorhodopsin. (2010) (12)
- Interest in new heterodinuclear transition-metal/main-group-metal complexes: DFT study of electronic structure and mechanism of fluoride sensing function. (2013) (12)
- Can One σ*-Antibonding Orbital Interact with Six Electrons of Lewis Bases? Analysis of a Multiply Interacting σ* Orbital (2014) (12)
- A systematic understanding of orbital energy shift in polar solvent. (2009) (12)
- A CNDO-type MO Method of the Third Transition Metal Complexes and the Electronic Structure of Methylmercury(II) Halides (1977) (12)
- How to Control Inversion vs Retention Transmetalation between PdII-Phenyl and CuI-Alkyl Complexes: Theoretical Insight. (2017) (12)
- A new method to reconstruct three-dimensional spatial distribution function from radial distribution function in solvation structure. (2005) (11)
- Theoretical study of magnesium fluoride in aqueous solution. (2011) (11)
- Solvation effect on the interaction between sodium and chloride ions in aqueous solution: An analysis based on the new resonance theory (2007) (11)
- A DFT study of hydride transfers to the carbonyl oxygen of DDQ (2015) (11)
- The position of water molecules in Bacteriorhodopsin: A three-dimensional distribution function study (2009) (11)
- An ab initio molecular-orbital study of insertion of CO2 into a RhI–H bond (1994) (11)
- Theoretical study of mononuclear nickel(I), nickel(0), copper(i), and cobalt(I) dioxygen complexes: new insight into differences and similarities in geometry and bonding nature. (2013) (11)
- Theoretical Study of Pd11 Si6 Nanosheet Compounds Including Seven-Coordinated Si Species and Its Ge Analogues. (2016) (11)
- Theoretical Study of Silyl-Bridged Dinuclear Palladium(I) and Platinum(I) Complexes, M2(μ-η2-H···SiH2)2(PH3)2 (M = Pd or Pt). New Insight into the Bonding Nature (2005) (11)
- Characteristic Features of CO2 and CO Adsorptions to Paddle-Wheel-type Porous Coordination Polymer (2017) (11)
- NMR shielding constants of CuX, AgX, and AuX (X = F, Cl, Br, and I) investigated by density functional theory based on the Douglas–Kroll–Hess Hamiltonian (2013) (11)
- Significant differences in electronic structure among X-, α- and β-forms of lithium phthalocyanine (2003) (11)
- Photoisomerization of Norbornadiene with some Cu(I)-triphenylphosphine and —triphenylarsine complexes (1982) (11)
- Solvation effect on resonance structure: Extracting valence bond-like character from molecular orbitals (2006) (10)
- Structures of Bimetallic Copper–Ruthenium Nanoparticles: Incoherent Interface and Surface Active Sites for Catalytic Nitric Oxide Dissociation (2017) (10)
- A Theoretical Study on the Bond Energy and the Bonding Nature of Dinuclear d10 Metal Complexes: Pt2(PH3)4, PtPd(PH3)4, and Pd2(PH3)4 (1995) (10)
- Experimental and theoretical studies of Si-Cl and Ge-Cl σ-bond activation reactions by iridium-hydride. (2016) (10)
- Theoretical study of Pt(PR3)(2)(AlCl3) (R = H, Me, Ph, or Cy) including an unsupported bond between transition metal and non-transition metal elements: geometry, bond strength, and prediction. (2011) (10)
- 3D-RISM-MP2 Approach to Hydration Structure of Pt(II) and Pd(II) Complexes: Unusual H-Ahead Mode vs Usual O-Ahead One. (2016) (10)
- An integral equation theory for 3D solvation structure: A new procedure free from 3D Fourier transform (2006) (10)
- Isomerization of 1-Olefins by Dihalogenobis(nitrile)palladium Complexes [PdX2(RCN)2] (1974) (10)
- Photoinduced electron transfer reaction between [Cu(dmp)P2]+or− (P=PPh3 or PPh2(m-C6H4SO3−) and viologen derivatives (1994) (10)
- SN1‐SN2 and SN2‐SN3 mechanistic changes revealed by transition states of the hydrolyses of benzyl chlorides and benzenesulfonyl chlorides (2014) (10)
- Heterolytic activation of dihydrogen molecule by hydroxo-/sulfido-bridged ruthenium-germanium dinuclear complex. Theoretical insights. (2015) (9)
- Theoretical study of 1,6-anhydrosugar formation from phenyl D-glucosides under basic condition: reasons for higher reactivity of β-anomer. (2010) (9)
- Self-regeneration of a Ni-Cu alloy catalyst during a three-way catalytic reaction. (2019) (9)
- Theoretical Study of the Iron Sulfur Cluster-free Hydrogenase (Hmd): What is the Active Center of Hmd? (2009) (9)
- A theoretical study of the liquid structure of nitromethane with RISM method (2009) (9)
- [2 + 2]-type Reaction of Metal-Metal σ-Bond with Fullerene Forming an η1-C60 Metal Complex: Mechanistic Details of Formation Reaction and Prediction of a New η1-C60 Metal Complex. (2017) (9)
- Binding energy of gas molecule with two pyrazine molecules as organic linker in metal–organic framework: its theoretical evaluation and understanding of determining factors (2011) (9)
- Methane Borylation Catalyzed by Ru, Rh, and Ir Complexes in Comparison with Cyclohexane Borylation: Theoretical Understanding and Prediction. (2020) (9)
- Frontier orbitals and transition states in the oxidation and degradation of L-ascorbic acid: a DFT study. (2015) (9)
- Theoretical insight into oxidation catalysis of chromite spinel MCr2O4 (M = Mg, Co, Cu, and Zn): Volcano plot for oxygen-vacancy formation and catalytic activity (2021) (9)
- Dependence of Absorption and Emission Spectra on Polymorphs of Gold(I) Isocyanide Complexes: Theoretical Study with QM/MM Approach (2019) (9)
- An aniline dication-like transition state in the Bamberger rearrangement (2013) (9)
- Generalization of the New Resonance Theory: Second Quantization Operator, Localization Scheme, and Basis Set. (2009) (9)
- Inverted-sandwich-type and open-lantern-type dinuclear transition metal complexes: theoretical study of chemical bonds by electronic stress tensor (2011) (9)
- Coordination Flexibility of the Rh(PXP) Complex to NH3, CO, and C2H4 (PXP = Diphosphine-Based Pincer Ligand; X = B, Al, and Ga): Theoretical Insight. (2020) (8)
- Chiral recognition of ferrocytochrome c(II) in electron-transfer reactions with cobalt(III) complexes (1991) (8)
- Theoretical study of metallasilatranes; Bonding nature and prediction of new metallasilatrane (2011) (8)
- LIGAND DISTORTIONS IN PLATINUM (0) COMPLEXES (1977) (8)
- Theoretical prediction of Ni(I)‐catalyst for hydrosilylation of pyridine and quinoline (2019) (8)
- An integral equation theory for structural fluctuation in molecular liquid (2010) (8)
- Kinetic study of the photo-induced electron transfer reaction between ruthenium(II) complexes of 2,2′-bipyridine derivatives and methyl viologen. Effects of bulky substituents introduced onto 2,2′-bipyridine (2003) (8)
- A 3D-RISM-SCF method with dual solvent boxes for a highly polarized system: application to 1,6-anhydrosugar formation reaction of phenyl α- and β-D-glucosides under basic conditions. (2013) (8)
- A theoretical study of luminescent vapochromic compounds including an AuCu2(NHC)2 core. (2013) (8)
- Spin–orbit coupling in a model Hamiltonian for d–d excited states of Ni2+ ion aqueous solution (2010) (8)
- Oscillator strength of symmetry-forbidden d-d absorption of octahedral transition metal complex: theoretical evaluation. (2012) (8)
- Atmospheric pressure chemical ionization of explosives using alternating current corona discharge ion source (2015) (8)
- Catalytic dioxygen insertion and aromatic ring opening of 3,5-di-t-butyl-catechol by iron(II) complexes including nitrogen counter ligands (1982) (8)
- Can Cp2Zr(C2H4) Easily React with Hydrosilane? Theoretical Study (2001) (7)
- A modified INDO-MO study of electronic spectra of open-shell transition metal complexes (1979) (7)
- Efficient reduction catalysis of viologen-bound iron porphyrin and its application to six-electron reduction of nitrobenzene to aniline (2000) (7)
- A theoretical study on CO2 insertion into an M(bond)H bond (M = Rh and Cu) (1996) (7)
- Theoretical prediction of O–H, Si–H, and Si–C σ-bond activation reactions by titanium(IV)–imido complex (2009) (7)
- Acetylene-insertion reactions into Pt(II)–H and Pt(II)–SiH3 bonds. An ab initio MO study and analysis based on the vibronic coupling model (1999) (7)
- Catalysis of core-shell nanoparticle M@Pt (M Co and Ni) for oxygen reduction reaction and its electronic structure in comparison to Pt nanoparticle (2021) (7)
- Metalloporphyrin-catalyzed hydrogenation of α,β-unsaturated esters (1992) (7)
- Methylviologen-pendant iron porphyrins as models of a reduction enzyme: six-electron reduction of nitrobenzene to anilineElectronic supplementary information (ESI) available: time-courses of reduction, UV-VIS spectral changes, cyclic voltammograms, EPR spectra, conversion and yield percentages for t (2003) (7)
- Systematic assessment on aqueous pKa and pKb of an amino acid base on RISM-SCF-SEDD method: Toward first principles calculations (2012) (7)
- Mechanism of NO–CO reaction over highly dispersed cuprous oxide on γ-alumina catalyst using a metal–support interfacial site in the presence of oxygen: similarities to and differences from biological systems (2018) (7)
- Trans .fwdarw. cis isomerization of stilbene photocatalyzed by copper(I) complexes. The first example of copper(I) photocatalysis efficient under visible-light irradiation (1984) (7)
- Nucleophilic attack upon ethylene co-ordinated to mercury(II): a molecular-orbital study concerning the origin of the acceleration by HgII (1987) (7)
- Theoretical study of inverted sandwich type complexes of 4d transition metal elements: interesting similarities to and differences from 3d transition metal complexes. (2012) (7)
- Counterion Dependence of Dinitrogen Activation and Functionalization by a Diniobium Hydride Anion. (2020) (6)
- Theoretical Study of Dihydrogen Activation by a Trinuclear Ruthenium μ3-Imido Complex (2012) (6)
- Micellar-promoted hydrogenation of atropic acid and its esters catalyzed by K3[HCo(CN)5] (1984) (6)
- Electronic structures of unoccupied states in lithium phthalocyanine thin films of different polymorphs studied by IPES (2003) (6)
- A DFT study on proton transfers in hydrolysis reactions of phosphate dianion and sulfate monoanion (2014) (6)
- Comparison of electronic structures and light-induced excited spin state trapping between [Fe(2-picolylamine)(3)](2+) and its iron(III) analogue. (2010) (6)
- CASPT2 study of inverse sandwich-type dinuclear Cr(I) and Fe(I) complexes of the dinitrogen molecule: significant differences in spin multiplicity and coordination structure between these two complexes. (2014) (6)
- Participation of (η3-Allyl)ruthenium(II) Complexes in C−C Bond Formation and C−C Bond Cleavage. A Theoretical Study (2001) (6)
- C2-selective alkylation of pyridines by rhodium–aluminum complexes (2021) (6)
- Bis(μ-silylene)-Bridged Dinuclear Rhodium(0) Complex and Its Palladium(0) and Platinum(0) Analogues. Theoretical Study of Their Electronic Structure, Bonding Nature, and Interconversion between μ-Disilene-Bridged Form and Bis(μ-silylene)-Bridged Form (2004) (6)
- Platinum(II) hydride silanone complexes and cyclic trimers of silanone. A theoretical study of their geometries, bonding nature, and stabilities (2001) (6)
- Significant phosphine ligand effect on the photochemical reactivity of [Cu(N–N)L2]+(N–N = 1,10-phenanthroline or 2,9-dimethyl-1,10-phenanthroline; L = tertiary phosphine) (1988) (6)
- A Theoretical Study on the Oxidative Addition of a Si–H σ-Bond to [MCl(CO)(PH3)2] (M = Rh or Ir). Similarities to and Differences from [M′(PH3)2] (M′ = Pd or Pt) and [RhCl(PH3)2] (1996) (6)
- New photoreduction catalysis by [Cu(N–N)(PPh3)2]+(N–N = 2,9-dimethyl-1,10-phenanthroline or 4,4′,6,6′-tetramethyl-2,2′-bipyridine) and its application to cobalt(III) complexes (1985) (6)
- Substrate dependent reaction channels of the Wolff–Kishner reduction reaction: A theoretical study (2014) (6)
- Solvent structure of ionic liquid with carbon dioxide (2016) (5)
- Study of the Temperature Dependence of the Reaction of NO3 with CH3I and the Estimation of Its Impact on Atmospheric Iodine Chemistry (2008) (5)
- Structure and Bonding Nature of Carboxyimidazolidone, a Model of Carboxybiotin. Ab Initio MO/MP4, SD-CI, and CCD Studies (1995) (5)
- Presence or absence of a novel charge-transfer complex in the base-catalyzed hydrolysis of N-ethylbenzamide or ethyl benzoate (2013) (5)
- A coordination strategy to realize a sextuply-bonded complex. (2017) (5)
- PtIPtI bond energy in dinuclear PtI complexes. A theoretical study (1997) (5)
- Reactions of Silanone(silyl)tungsten and -molybdenum Complexes with MesCNO, (Me2SiO)3, MeOH, and H2O: Experimental and Theoretical Studies (2017) (5)
- Iron(III)-catalyzed photo-hydroxylation of benzene in aqueous solution with and without ionic or neutral surfactants (1984) (5)
- Novel photo-induced deracemization of [Co(acac)3] (acac = acetylacetonate) with a chiral ruthenium(II) complex, Δ-[Ru(menbpy)3]2+ (menbpy = 4,4′-bis{(1R,2S,5R)-(−)-menthoxycarbonyl}-2,2′-bipyridine). Reaction mechanism and significant effects of solvent and anion (2001) (5)
- Electronic processes in NO dimerization on Ag and Cu clusters: DFT and MRMP2 studies (2018) (5)
- Complicated Electronic Process of C–C σ-Bond Activation of Cyclopropene by Ruthenium and Iridium Complexes: Theoretical Study (2012) (5)
- Theoretical Study of σ-Bond Activation Reactions and Catalytic Reactions by Transition Metal Complexes (2012) (5)
- Hydrogenation of Carbon Dioxide (2002) (5)
- Comparison of electronic structure, stereochemistry, and coordinate bonds between Ni(0)-SO2 complexes and nonmetal SO2 complexes. An MO study (1986) (5)
- Hydrogenation catalysis by an iron porphyrin and its application to α,β-unsaturated esters (1994) (5)
- Synthesis, Electronic Properties, and Lewis Acidity of Rhodium Complexes Bearing X-Type PBP, PAlP, and PGaP Pincer Ligands (2021) (5)
- Reactions of a Silylyne Complex with Aldehydes: Formation of W-Si-O-C Four-Membered Metallacycles and Their Metathesis-Like Fragmentation. (2019) (5)
- NaBH4 Reduction of Nitrobenzenes Catalyzed by an Iron Porphyrin Complex. (1994) (5)
- Reversible Oxidative Addition/Reductive Elimination of a Si-H Bond with Base-Stabilized Silylenes: A Theoretical Insight. (2018) (5)
- Proposal of new QM/MM approach for geometry optimization of periodic molecular crystal: Self-consistent point charge representation for crystalline effect on target QM molecule (2012) (5)
- A Dual‐Ligand Porous Coordination Polymer Chemiresistor with Modulated Conductivity and Porosity (2019) (4)
- Factor F430-like catalysis of [NiL](L = dianion of 6,8,15,17-tetramethyldibenzo[b,i][1,4,8,11]tetraazacyclotetradecine) in the reduction of alkyl halides (1992) (4)
- Proton transfers in the Strecker reaction revealed by DFT calculations (2014) (4)
- Synthesis of a new chiral copper(I) complex and itsapplication to stereoselective photoreduction of[Co(edta)]- (H4edta =ethylenedinitrilotetraacetic acid) (1997) (4)
- Embedded Cluster Model for Al2O3 and AlPO4 Surfaces Using Point Charges and Periodic Electrostatic Potential (2017) (4)
- Experimental and Theoretical Investigation of an SN2-type Pathway for Borate-Fluorine Bond Cleavage by Electron-Rich Late-Transition Metal Complexes. (2020) (4)
- The Reaction Pathway Leading to Dinuclear Rhodium and Iridium Complexes from Alkyne-Containing Bisphosphine Ligands (2020) (4)
- Semi-empirical UHF-MO Studies of the Spin Distribution and the Bonding Character of Iron-group Fluorides and Some Other Similar Transition Metal Halides (1976) (4)
- Reversible p -system switching of thiophene-fused thiahexaphyrins by solvent and oxidation/reduction † (2018) (4)
- Inside Cover: Bidirectional Chemo‐Switching of Spin State in a Microporous Framework (Angew. Chem. Int. Ed. 26/2009) (2009) (4)
- CASPT2 study of inverse sandwich-type dinuclear 3d transition metal complexes of ethylene and dinitrogen molecules: similarities and differences in geometry, electronic structure, and spin multiplicity. (2015) (4)
- Control of local flexibility towards p-xylene sieving in Hofmann-type porous coordination polymers. (2020) (4)
- DRIFT and Theoretical Studies of Ethylene/Ethane Separation on Flexible and Microporous [Cu2(2,3‐pyrazinedicarboxylate)2(pyrazine)]n (2014) (4)
- Ab initio molecular orbital configuration interaction study of Ni(PH sub 3 ) sub 2 (N sub 2 ). Differences in electron correlation effects between. eta. sup 1 -end-on and. eta. sup 2 -side-on N sub 2 coordination modes (1989) (4)
- Theoretical Study of NO Dissociative Adsorption onto 3d Metal Particles M55 (M = Fe, Co, Ni, and Cu): Relation between the Reactivity and Position of the Metal Element in the Periodic Table (2021) (4)
- Photo absorption of p ‐coumaric acid in aqueous solution: RISM‐SCF‐SEDD theory approach (2017) (4)
- A new population analysis : Dipole-moment-conserving charge-set (2007) (3)
- Propene oxidation catalysis and electronic structure of M55 particles (M = Pd or Rh): differences and similarities between Pd55 and Rh55. (2020) (3)
- Theoretical Insight into Catalysis of the Aluminabenzene–Iridium Complex for C(sp3)–H Borylation of NEt3: How to Control α- and β-Regioselectivities? (2022) (3)
- Host–Guest Interaction Modulation in Porous Coordination Polymers for Inverse Selective CO 2 /C 2 H 2 Separation (2021) (3)
- Micellar-accelerated photoreduction of tris(acetylacetonato)cobalt(III) by 1,4-dihydronicotinamide derivatives (1984) (3)
- TRANSITION-METAL COMPLEXES OF N 2 , CO 2 , AND SIMILAR SMALL MOLECULES. AB-initio MO STUDIES OF THEIR STEREOCHEMISTRY AND COORDINATE BONDING NATURE (1990) (3)
- Homogeneous Isomerization of 1-Butene Catalyzed by [MX2(PR3)2]–NaBH4 Systems (M=Co, Ni, X=Halides, SCN, PR3=PPhnEt3−n)− Acceleration by Phosphine Addition and Stereoselectivity (1987) (3)
- Reply to "Comment on 'Analysis on solvated molecules with a new energy partitioning scheme for intra- and intermolecular interactions'" (2007) (3)
- Charge Effects in Photoinduced Electron-Transfer Reactions between [Ru(bpy)3]2+ and Viologen Derivatives (1998) (3)
- Coordinate bonding nature and stereochemistry of platinum(0)-ethylene, -acetylene, and -carbon disulfide complexes (1980) (3)
- Hetero-dinuclear complexes of 3d metals with a bridging dinitrogen ligand: theoretical prediction of the characteristic features of geometry and spin multiplicity. (2016) (3)
- Metal-free approach for hindered amide-bond formation with hypervalent iodine(iii) reagents: application to hindered peptide synthesis (2021) (3)
- Electronic structure and solvation structure of [Ru(CN)6]4- /3- in aqueous solution : A RISM-SCF study (2007) (3)
- QM/MM Approach to Isomerization of Ruthenium(II) Sulfur Dioxide Complex in Crystal; Comparison with Solution and Gas Phases (2018) (3)
- Alternative couplings of solute–solvent interaction in RISM–SCF method (2007) (2)
- The electronic structure of Ru(III)-ammine complexes and the product distribution from solid-state thermal reaction. (1978) (2)
- Studies of the Ruthenium Complexes. XIII. Kinetic Studies of Electrontransfer Reactions between Aquapentaammineruthenium(II) and Halopentaammineruthenium(III) Comlexes (1977) (2)
- Catalytic epoxidation of alkenes with molecular dioxygen activated by CuXn–ascorbic acid systems (X = F, Cl, Br or I; n= 1 or 2) (1992) (2)
- Development of dissociative force field for all‐atomistic molecular dynamics calculation of fracture of polymers (2019) (2)
- C(sp3)–F Bond Activation and Hydrodefluorination of the CF3 Group Catalyzed by a Nickel(II) Hydride Complex: Theoretical Insight into the Mechanism with a Spin-State Change and Two Ion-Pair Intermediates (2021) (2)
- Ab initio MO study of the coordination modes and bonding nature of RhI−N2 complexes (1985) (2)
- Polyatomic molecules in condensed phase: bond order index and solvation energy studied by RISM-SCF theory (2007) (2)
- Theoretical study of one-electron-oxidized salen complexes of group 7 (Mn(iii), Tc(iii), and Re(iii)) and group 10 metals (Ni(ii), Pd(ii), and Pt(ii)) with the 3D-RISM-GMC-QDPT method: localized vs. delocalized ground and excited states in solution. (2017) (2)
- DRIFT and Theoretical Studies of Ethylene/Ethane Separation on Flexible and Microporous [Cu2(2,3‐pyrazinedicarboxylate)2(pyrazine)]n (Eur. J. Inorg. Chem. 17/2014) (2014) (2)
- Rh Complex with Unique Rh–Al Direct Bond: Theoretical Insight into its Characteristic Features and Application to Catalytic Reaction via σ-Bond Activation (2021) (2)
- How to understand very weak Cr-Cr double bonds and negative spin populations in trinuclear Cr complexes: theoretical insight. (2019) (2)
- MO Calculation for Interactions of Cu(II) and Co(III) with Hydroperoxides (1974) (2)
- O2 activation by core–shell Ru13@Pt42 particles in comparison with Pt55 particles: a DFT study (2020) (1)
- The Position of Water Molecules in Bacteriorhodopsin: A Fragment Three-dimensional Reference Interaction Site Model Study (2008) (1)
- High Enantioselectivity in the Electron Transfer Reaction between a Ru(II) Complex of Menbpy Anion Radical, [Ru(menbpy)3]+ [menbpy = 4,4′-di{(1R,2S,5R)-(−)-menthoxycarbonyl}-2,2′-bipyridine] and [Co(acac)3]: A Pulse Radiolysis Study (1998) (1)
- Evaluation of OH···O Type Hydrogen Bond Energy in Native Cellulose by Quantum Chemical Calculations (2020) (1)
- The esterase activity of pentaammineruthenium(III) complexes which include catalytically active ligands of 1-Histidine derivatives for the stereoselective hydrolysis of enantiomeric amino acid esters (1985) (1)
- Heptacoordinate Structures of Organotin Halides with Three Phosphine Donors: Halogen‐Substituent Effect on Geometry (2019) (1)
- A hydrolysis of ester catalyzed by pentaammine-imidazolatoruthenium(III) complexes (1980) (1)
- Effective Interaction Energies for Weakly Bound Dimers at Room Temperature: (H2O)2, (N2O)2, (CO2)2, and (HCHO)2 (2010) (1)
- How is the anionic tetrahedral intermediate involved in the isomerization of aspartyl peptides to iso-aspartyl ones? A DFT study on the tetra-peptide. (2012) (1)
- Innentitelbild: Bidirectional Chemo-Switching of Spin State in a Microporous Framework (Angew. Chem. 26/2009) (2009) (1)
- Theoretical Study of C-H σ-Bond Activation and Related Reactions (2003) (1)
- Theoretical Study of N-H σ-Bond Activation by Nickel(0) Complex: Reaction Mechanism, Electronic Processes, and Prediction of Better Ligand. (2022) (1)
- A molecular level study of selective cation capture by a host–guest mechanism for 25,26,27,28-tetramethoxycalix[4]arene in MClO4 solution (M = Na, K) (2015) (1)
- Electronic spectra and photoreactive state of cis-dihalogenotetraammineruthenium(III) complexes (1979) (1)
- Theoretical Study of the Propene Combustion Catalysis of Chromite Spinels: Reaction Mechanism and Relation between the Activity and Electronic Structure of Spinels (2021) (1)
- Deacylative Carbon-Carbon Bond Cleavage of Ketone Equivalents: Applications to Radical Carbon-Carbon Bond Formation Reactions. (2020) (1)
- Successful Photocatalytic Reduction of MV2+ with [Cu(NN)(PPh3)2]+ (NN: 2,9-Dimethyl-1,10-phenanthroline or 4,4′,6,6′-Tetramethyl-2,2′-bipyridine) Upon Near-UV-Light Irradiation and a Novel Solvent Effect on Its Catalytic Activity. (1986) (1)
- Theoretical Studies of C—H σ‐Bond Activation and Related Reactions by Transition Metal Complexes (2006) (1)
- Photoasymmetric Synthesis of [Co(edta)]− from Co(II) Salt and L4edta (L=H+ or Na+), Using a Chiral Cu(I) Complex (1998) (1)
- Heterolytic σ‐Bond Activation by Transition Metal Complexes (2008) (1)
- Editors' note (2010) (1)
- Theoretical investigation of μ-O-bridged dinuclear Re complexes: Electronic structure, bonding nature, and absorption spectra (2009) (1)
- Supplementary Information : Carbon Dioxide Capture at Molecular Level (2009) (0)
- Single atom alloys vs. phase separated alloys in Cu, Ag, and Au atoms with Ni(111) and Ni, Pd, and Pt atoms with Cu(111): a theoretical exploration. (2022) (0)
- N–N Bond Formation by a Small-Ring Phosphine Catalyst via the PIII/PV Cycle: Mechanistic Study and Guidelines to Obtain a Good Catalyst (2023) (0)
- σ-Bond Activation by Transition Metal Complexes and Its Analogous Reactions. A Theoretical Study (2000) (0)
- Effect of Substituents in Functional Bipyridonate Ligands on Ruthenium‐Catalyzed Dehydrogenative Oxidation of Alcohols: An Experimental and Computational Study (2022) (0)
- Letter from the Editors (2007) (0)
- Counterion Dependence of Dinitrogen Activation and Functionalization by a Diniobium Hydride Anion (2020) (0)
- ELECTRONIC STRUCTURES OF ORGANO-TRANSITION-METAL COMPLEXES PART 1, SILVER(I)-OLEFIN COMPLEXES (1973) (0)
- Cover Feature: Heptacoordinate Structures of Organotin Halides with Three Phosphine Donors: Halogen-Substituent Effect on Geometry (Eur. J. Inorg. Chem. 26/2019) (2019) (0)
- Discrete Sandwich Compounds of (2006) (0)
- SEMI‐EMPIRICAL SCF‐MO STUDIES OF PLATINUM HYDRIDES (I) AND THE INSERTION REACTION OF ETHYLENE INTO THE PT(II)‐H BOND (1975) (0)
- Significant Phosphine Ligand Effect on the Photochemical Reactivity of (Cu(N-N)L2)+ (N-N: 1,10-phenanthroline or 2,9-dimethyl-1,10-phenanthroline; L: tertiary phosphine). (1988) (0)
- Electronic Structure and Stability of Binary Metal Cluster with Core-Shell Structure: Theoretical Approach (2019) (0)
- Radical cross-coupling access to α-chiral tertiary alkylamines by a Cu(I) catalyst (2022) (0)
- Back Cover: Activation of Strong Boron–Fluorine and Silicon–Fluorine σ‐Bonds: Theoretical Understanding and Prediction (Chem. Eur. J. 39/2015) (2015) (0)
- Title Theoretical study on aquation reaction of cisplatin complex : RISM-SCF-SEDD , a hybrid approach of accurate quantum chemical method and statistical mechanics (2019) (0)
- Bonding Nature and Reaction Behavior of Inter‐element Linkages with Transition Metal Complexes. A Theoretical Study. (2000) (0)
- Hole transport property of N,N,N',N'-tetraphenyl-1,1'-biphenyl-4,4'-diamine and its analogues. A theoretical study (2000) (0)
- Improvement of the Photochemical Reactivity of (Cu(dmp)P2)+ (dmp: 2,9‐Dimethyl‐1,10‐phenanthroline; P: Tertiary Phosphine) by Substituting PPh3 with Larger Phosphines: Application to Photoreduction of Methylviologen. (1987) (0)
- Comment to: A new population analysis : Dipole-moment-conserving charge-set. Authors' reply (2008) (0)
- An Iridium/Aluminum Cooperative Strategy for the β-C(sp3)-H Borylation of Saturated Cyclic Amines. (2023) (0)
- Stereoselective hydrolysis of enantiomeric amino acid esters catalyzed by pentaammine(modified L-histidine)ruthenium(III): an improvement in the catalytic ability by introducing an alkyl chain into the histidine ligand (1984) (0)
- Surface Modification of Mcr2o4 (M = Mg and Zn) by Cu-Doping: Theoretical Prediction and Experimental Observation of Enhanced Catalysis for Co Oxidation (2022) (0)
- Title Optical control of neuronal firing : Via photoinduced electrontransfer in donor-acceptor conjugates (2016) (0)
- Proposal of Embedded Cluster Model with Electrostatic Potential Evaluated under Periodic Boundary Condition (2017) (0)
- Four-Electron Reduction of Dioxygen on a Metal Surface: Models of Dissociative and Associative Mechanisms in a Homogeneous System. (2020) (0)
- Molecule in Soft-Crystal at Ground and Excited States: Theoretical Approach (2022) (0)
- A Theoretical Study on the Electronic Structures and the Catalytic Reactions of Transition Metal Complexes (1974) (0)
- Nickel‐Catalyzed Double Carboxylation of Alkynes Employing Carbon Dioxide. (2015) (0)
- Stereo-selective photo-induced electron transfer reaction from [Cu(dmp)(CR,R)-diop)]+((R,R)-diop=(R,R)-2,3-O-isopropylidene-2,3-dihydroxy-1,4-bis(diphenylphosphino) butane, dmp=2,9-dimethyl-1,10-phenanthroline) to =[Co(edta)] (1986) (0)
- SEMI-EMPIRICAL SCF-MO-STUDIES OF ELECTRONIC STRUCTURES OF PT-ETHYLENE AND PT-ACETYLENE COMPLEXES (1975) (0)
- TRANS → CIS ISOMERIZATION OF STILBENE PHOTOCATALYZED BY COPPER(I) COMPLEXES. THE FIRST EXAMPLE OF COPPER(I) PHOTOCATALYSIS EFFICIENT UNDER VISIBLE-LIGHT IRRADIATION (1984) (0)
- Chiral Photochemistry with Transition Metal Complexes (2004) (0)
- 1P106 A Theoretical Study of Reaction Mechanism by Xanthine Oxidase Model (2005) (0)
- Heterometallic d 8 –d 10 Coupling of Rh(I) and M(0) (M=Pd, Pt) in a Sandwich Framework of π‐Conjugated Ligands (2021) (0)
- A Festschrift in honor of Shigeru Nagase (2011) (0)
- New Photoreduction Catalysis by [Cu(N - N)(PPh3)2]+(N - N: 2,9-Dimethyl-1,10-phenanthroline or 4,4′,6,6′-Tetramethyl-2,2′-bipyridine) and Its Application to Cobalt(III) Complexes. (1986) (0)
- Coronene-transition metal complex: View from quantum chemistry and statistical mechanics (2012) (0)
- Stereochemistry and Metal-ligand Interaction of Group VIII Low-Valent Transition Metal Complexes. An ab-initio MO and Energy Decomposition Analysis Study (1986) (0)
- Pincer‐Type Phosphorus Compounds With Boryl‐Pendant And Application In Catalytic H2 Generation From Ammonia‐Borane: A Theoretical Study (2021) (0)
- Reply to 'Comment on 'A new population analysis: Dipole-moment-conserving charge-set' by H. Sato and S. Sakaki [Chem. Phys. Lett. 434 (2007) 165] (2008) (0)
- STEREOSELECTIVE HYDROLYSIS OF ENANTIOMERIC AMINO ACID ESTERS CATALYZED BY PENTAAMMINE-L-HISTIDINERUTHENIUM(III) AND ANIONIC SURFACTANTS (1983) (0)
- Application of metalloporphyrins and methylviologen-pendent iron porphyrin to reduction of diphenylsulfoxide (2003) (0)
- THE CNDO-TYPE MOLECULAR ORBITAL CALCULATIONS OF MNO4(-), CRO4(2-), PDX4(2-) AND PDX6(2-) (1973) (0)
- Ab initio MO Study of Palladium-Assisted Nucleophilic Attack on a Coordinated Olefin: Semiquantitative Understanding of the Reaction and the Mechanism of Palladium Acceleration. (1987) (0)
- Energy partitioning on intermolecular interactions: ab initio Monte Carlo study of water dimer (2007) (0)
- Nucleophilic Attack Upon Ethylene Coordinated to Mercury(II): A Molecular-Orbital Study Concerning the Origin of the Acceleration by Hg(II). (1987) (0)
- 3P133 Electronic and solvation structure of molecule in aqueous solution (2005) (0)
- Frontispiece: Host–Guest Interaction Modulation in Porous Coordination Polymers for Inverse Selective CO 2 /C 2 H 2 Separation (2021) (0)
- Hydrogenation Catalysis by an Iron Porphyrin and Its Application to . alpha.,β-Unsaturated Esters. (1994) (0)
- Heterometallic d8-d10 Coupling of Rh(I) and M(0) (M = Pd, Pt) in a Sandwich Framework of pπ-Conjugated Ligands. (2021) (0)
- THE ELECTRONIC STRUCTURE OF RUTHENIUM(III)-AMMINE COMPLEXES AND THE PRODUCT DISTRIBUTION FROM SOLID-STATE THERMAL REACTION (1978) (0)
- Theoretical Study on Si‒Cl Bond Activation in Pd‐Catalyzed Cross‐Coupling of Chlorosilanes with Organoaluminum (2022) (0)
- Syntheses, Structures, and Coordination Chemistry of Phosphole-Containing Hybrid Calixphyrins: Promising Macrocyclic P,N2,X-Mixed Donor Ligands for Designing Reactive Transition Metal Complexes [J. Am. Chem. Soc. 2008, 130, 990-1002] (2009) (0)
- Coordination Mode and Bonding Nature of Carbon Dioxide in d8 (Co(alcn)2(CO2))‐ (alcn: HNCHCHCHO‐). An ab initio MO Study. (1988) (0)
- Heptacoordinate Structures of Halogenostannanes with Three Phosphine Donors: Significant Influence of Halogen Substituents on Their Geometries (2020) (0)
- A HYDROLYSIS OF ESTER CATALYZED BY PENTAAMMINEIMIDAZOLATORUTHENIUM(III) COMPLEXES (1981) (0)
- Structural‐Deformation‐Energy‐Modulation Strategy in a Soft Porous Coordination Polymer with an Interpenetrated Framework (2020) (0)
- Transition States in Organometallic Reactions (2019) (0)
- The micellar-promoted photoreduction of cobalt(III) tris-acetylacetonate by 1-benzyl-1,4-dihydronicotinamide (1983) (0)
- Correction to "The Suzuki-Miyaura Coupling of Nitroarenes". (2018) (0)
- Frontispiz: Host–Guest Interaction Modulation in Porous Coordination Polymers for Inverse Selective CO 2 /C 2 H 2 Separation (2021) (0)
- Electronic Structures of Organo-Transition-Metal Complexes (0)
- High-Density Nanowire Transistor Arrays Detection , Stimulation , and Inhibition of Neuronal Signals (2012) (0)
- ISOMERIZATION OF 1-OLEFINS BY DIHALOGENOBIS(NITRILE)PALLADIUM COMPLEXES (PDX2(RCN)2) (1974) (0)
- Chemical Events in Solution Phase. The View from Molecular Level Descriptions (2008) (0)
- Room Temperature Magnetoresistance in Single-Molecule Devices (2015) (0)
- Developments of Interorbital–band Interaction Analysis and Embedded Cluster Model Incorporating Periodic Electrostatic Potential for Supported Metal Catalysts (2019) (0)
- Cooperative Catalysis of Combined Systems of Transition‐Metal Complexes with Lewis Acids: Theoretical Understanding (2016) (0)
- Theoretical Study on the Vapochromic Ni(II)-Quinonoid Complex: One-Dimensional Stacking Structure-Based Color Switching. (2022) (0)
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What Schools Are Affiliated With Shigeyoshi Sakaki?
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