Kizashi Yamaguchi
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Kizashi Yamaguchi'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)Kizashi Yamaguchi'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
- Ab initio computations of effective exchange integrals for H–H, H–He–H and Mn2O2 complex: comparison of broken-symmetry approaches (2000) (495)
- Theoretical study on second hyperpolarizabilities of phenylacetylene dendrimer: toward an understanding of structure-property relation in NLO responses of fractal antenna dendrimers. (2002) (332)
- The electronic structures of biradicals in the unrestricted Hartree-Fock approximation (1975) (295)
- Mapping of the Hot Spots for DNA Damage by One-Electron Oxidation: Efficacy of GG Doublets and GGG Triplets as a Trap in Long-Range Hole Migration (1998) (266)
- Second Hyperpolarizability (γ) of Singlet Diradical System: Dependence of γ on the Diradical Character (2005) (255)
- Electroconductive porous coordination polymer Cu[Cu(pdt)2] composed of donor and acceptor building units. (2009) (255)
- Distribution of odd electrons in ground-state molecules (1978) (236)
- Effective exchange integrals for open-shell species by density functional methods (1994) (234)
- Size‐consistent approach and density analysis of hyperpolarizability: Second hyperpolarizabilities of polymeric systems with and without defects (1995) (215)
- A general algorithm for calculation of Heisenberg exchange integrals J in multispin systems (2006) (215)
- An oxyl/oxo mechanism for oxygen-oxygen coupling in PSII revealed by an x-ray free-electron laser (2019) (177)
- Ab Initio MO Calculations of Effective Exchange Integrals between Transition-Metal Ions via Oxygen Dianions: Nature of the Copper-Oxygen Bonds and Superconductivity (1987) (157)
- MOLECULAR ORBITAL (MO) THEORY FOR MAGNETICALLY INTERACTING ORGANIC COMPOUNDS. AB-INITIO MO CALCULATIONS OF THE EFFECTIVE EXCHANGE INTEGRALS FOR CYCLOPHANE-TYPE CARBENE DIMERS (1986) (151)
- EXPERIMENTAL AND THEORETICAL STUDIES ON THE SELECTIVITY OF GGG TRIPLETS TOWARD ONE-ELECTRON OXIDATION IN B-FORM DNA (1999) (131)
- Ab initio molecular orbital calculations of effective exchange integrals between transition metal ions (1988) (125)
- Second hyperpolarizabilities of polycyclic aromatic hydrocarbons involving phenalenyl radical units (2006) (124)
- Theoretical Approaches to Direct Exchange Couplings between Divalent Chromium Ions in Naked Dimers, Tetramers, and Clusters (1997) (118)
- Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell pi-conjugated systems. (2005) (117)
- DFT studies of interaction between O 2 and Au clusters. The role of anionic surface Au atoms on Au clusters for catalyzed oxygenation (2001) (109)
- Synthesis and thermal stability of novel anion exchange resins with spacer chains (1997) (108)
- A molecular-orbital theoretical classification of reactions of singlet ground-state molecules (1973) (105)
- Approximately spin-projected geometry optimization method and its application to di-chromium systems (2007) (104)
- Analytical and ab initio studies of effective exchange interactions, polyradical character, unpaired electron density, and information entropy in radical clusters (R)N: Allyl radical cluster (N=2–10) and hydrogen radical cluster (N=50) (2002) (101)
- The interaction of neutral and charged Au clusters with O2, CO and H2 (2005) (97)
- A generalized MO (GMO) approach to unstable molecules with quasi-degenerate electronic states: ab initio GMO calculations of intramolecular effective exchange integrals and designing of organic magnetic polymers (1987) (96)
- EHF theory of chemical reactions Part 4. UNO CASSCF, UNO CASPT2 and R(U)HF coupled-cluster (CC) wavefunctions (1994) (91)
- Possible mechanisms for the O–O bond formation in oxygen evolution reaction at the CaMn4O5(H2O)4 cluster of PSII refined to 1.9 Å X-ray resolution (2011) (91)
- A proposal of new organic third-order nonlinear optical compounds. Centrosymmetric systems with large negative third-order hyperpolarizabilities (1993) (90)
- Mechanistic insights in charge-transfer-induced luminescence of 1,2-dioxetanones with a substituent of low oxidation potential. (2005) (90)
- Hybrid density functional theory studies on the magnetic interactions and the weak covalent bonding for the phenalenyl radical dimeric pair. (2002) (87)
- Possibilities of organic ferromagnets and ferrimagnets by the use of charge-transfer (CT) complexes with radical substituents. Ab initio MO studies (1990) (86)
- Electronic structures of antiaromatic molecules (1975) (83)
- Chemical Equilibrium Models for the S3 State of the Oxygen-Evolving Complex of Photosystem II. (2016) (78)
- Antiferromagnetic coupling of transition metal spins across pyrimidine and pyrazine bridges in dinuclear manganese(II), cobalt(II), nickel(II) and copper(II) 1,1,1,5,5,5-hexafluoropentane-2,4-dionate complexes (2002) (77)
- Origin of the enhancement of the second hyperpolarizability of singlet diradical systems with intermediate diradical character. (2006) (77)
- Second hyperpolarizabilities (gamma) of bisimidazole and bistriazole benzenes: diradical character, charged state, and spin state dependences. (2006) (77)
- Density functional study of intramolecular ferromagnetic interaction through m-phenylene coupling unit (I): UBLYP, UB3LYP, and UHF calculations (2000) (72)
- Proposed Mechanism of Ferromagnetic Interaction of Organic Ferromagnets: 4-(Arylmethyleneamino)-2,2,6,6-tetramethylpiperidin-1-oxyls and Related Compounds (1996) (71)
- Theoretical study on the second hyperpolarizabilities of phenalenyl radical systems involving acetylene and vinylene linkers: diradical character and spin multiplicity dependences. (2007) (71)
- QM/MM study of the S2 to S3 transition reaction in the oxygen-evolving complex of photosystem II (2015) (69)
- Comparison between spin restricted and unrestricted post-Hartree—Fock calculations of effective exchange integrals in Ising and Heisenberg models (1993) (68)
- Spin Multiplicity Effects on the Second Hyperpolarizability of an Open-Shell Neutral π-Conjugated System (2004) (64)
- MANY-ELECTRON HYPERPOLARIZABILITY DENSITY ANALYSIS : APPLICATION TO THE DISSOCIATION PROCESS OF ONE-DIMENSIONAL H2 (1997) (64)
- Symmetry and broken symmetries in molecular orbital descriptions of unstable molecules II. Alignment, flustration and tunneling of spins in mesoscopic molecular magnets (1999) (64)
- Possible mechanisms of water splitting reaction based on proton and electron release pathways revealed for CaMn4O5 cluster of PSII refined to 1.9 Å X-ray resolution (2012) (64)
- Spin contamination error in optimized geometry of singlet carbene ((1)A1) by broken-symmetry method. (2009) (61)
- MO theoretical studies of magnetic interactions in clusters of nitronyl nitroxide and related species (1992) (59)
- Full geometry optimizations of the mixed‐valence CaMn4O4X(H2O)4 (X=OH or O) cluster in OEC of PS II: Degree of symmetry breaking of the labile Mn‐X‐Mn bond revealed by several hybrid DFT calculations (2013) (58)
- Labile electronic and spin states of the CaMn4O5 cluster in the PSII system refined to the 1.9 Å X-ray resolution. UB3LYP computational results (2011) (57)
- Electronic and spin structures of manganese clusters in the photosynthesis II system (2005) (55)
- The nature of chemical bonds of the CaMn4O5 cluster in oxygen evolving complex of photosystem II: Jahn‐Teller distortion and its suppression by Ca doping in cubane structures (2013) (55)
- Antiferromagnetic spin couplings between iron ions in iron-sulfur clusters. A localized picture by the spin vector model (1989) (54)
- Transition state optimization based on approximate spin-projection (AP) method (2009) (53)
- Singlet unrestricted Hartree-Fock Slater (UHFS) model for unstable metalmetal bonds (1979) (52)
- A formulation and numerical approach to molecular systems by the Green function method without the Born–Oppenheimer approximation (1999) (52)
- Conformational control of reactivity and regioselectivity in singlet oxygen ene reactions: relationship to the rotational barriers of acyclic alkylethylenes (1981) (51)
- Theoretical studies of magnetic interactions in Mn(II)(hfac)(2)[di(4-pyridyl)phenylcarbene] and Cu(II)(hfac)(2)[di(4-pyridyl)phenylcarbene]. (2002) (51)
- General spin structures of organic radicals (1975) (51)
- Solid-State High-Resolution 1H and 2D NMR Study of the Electron Spin Density Distribution of the Hydrogen-Bonded Organic Ferromagnetic Compound 4-Hydroxyimino-TEMPO (1999) (50)
- THROUGH-BOND AND LONG-RANGE FERROMAGNETIC SPIN ALIGNMENT IN A PI -CONJUGATED POLYRADICAL WITH A POLY(PHENYLENEVINYLENE) SKELETON (1995) (50)
- Theoretical study of the magnetic interaction for M–O–M type metal oxides. Comparison of broken-symmetry approaches (2001) (48)
- Density functional theory without the Born–Oppenheimer approximation and its application (1998) (48)
- Mechanisms of the reactions of singlet molecular oxygen with olefins (1973) (48)
- Configuration interaction (CI), coupled-cluster (CC) and many-body perturbation (MBPT) approaches in the unrestricted Hartree—Fock—Slater (UHFS) model (1979) (47)
- Theoretical study of the second hyperpolarizabilities of three charged states of pentalene. A consideration of the structure-property correlation for the sensitive second hyperpolarizability (1996) (47)
- Generalized Hartree-Fock natural-orbital configuration-interaction (GHF NO CI) approach to unstable molecules: trimethylene (1977) (47)
- Ab initio UHF and UHF NO CI approaches for quasi-degenerate systems: methylene peroxide (CH2OO) (1980) (47)
- Strong Coupling between the Hydrogen Bonding Environment and Redox Chemistry during the S2 to S3 Transition in the Oxygen-Evolving Complex of Photosystem II. (2015) (47)
- Theory of chemical bonds in metalloenzymes. XV. Local singlet and triplet diradical mechanisms for radical coupling reactions in the oxygen evolution complex (2010) (46)
- Potential energy curves for transition metal dimers and complexes calculated by the approximately projected unrestricted Hartree-Fock and Møller-Plesset perturbation (APUMP) methods (1989) (46)
- Static second hyperpolarizabilities γ of nitroxide radical and formaldehyde: evaluation of spatial contributions to γ by a hyperpolarizability density analysis (1996) (46)
- Generalized spin density functional theory for noncollinear molecular magnetism (2000) (46)
- Theory of chemical bonds in metalloenzymes. XV. Local singlet and triplet diradical mechanisms for radical coupling reactions in the oxygen evolution complex (2010) (46)
- Interrelationships between the effective for the H3 radical (1977) (46)
- CAS-DFT based on odd-electron density and radical density (2002) (45)
- Similarities of artificial photosystems by ruthenium oxo complexes and native water splitting systems (2012) (45)
- Regulation mechanism of spin-orbit coupling in charge-transfer-induced luminescence of imidazopyrazinone derivatives. (2008) (45)
- Theory of chemical bonds in metalloenzymes I: Analytical and hybrid-DFT studies on oxo and hydroxo diiron cores (2004) (44)
- CASSCF and CASPT2 calculations of hole-doped polycarbenes. Possibilities of organic ferromagnetic conductors and metals (1995) (44)
- Structure and reactivity of the mixed‐valence CaMn4O5(H2O)4 and CaMn4O4(OH)(H2O)4 clusters at oxygen evolution complex of photosystem II. Hybrid DFT (UB3LYP and UBHandHLYP) calculations (2012) (44)
- Theoretical insight in to hydrogen-bonding networks and proton wire for the CaMn4O5 cluster of photosystem II. Elongation of Mn–Mn distances with hydrogen bonds (2013) (43)
- Synthesis and gas-occlusion properties of dinuclear molybdenum(II) dicarboxylates (fumarate, terephthalate, trans-trans-muconate, pyridine-2,5-dicarboxylate, and trans-1,4-cyclohexanedicarboxylate) (1998) (43)
- Exciton migration dynamics in a dendritic molecular aggregate (2000) (43)
- N-band Hubbard models for copper oxides and isoelectronic systems. New models for organic and organometallic magnetic conductors and superconductors (1990) (43)
- Geometry optimization of the ring-opened oxirane diradical: mechanism of the addition reaction of the triplet oxygen atom to olefins (1980) (42)
- Ab initio calculations of effective exchange integrals for triplet carbene clusters. Importance of stacking modes for ferromagnetic interactions (1989) (42)
- Density-functional study of intramolecular ferromagnetic interaction through m-phenylene coupling unit (II): Examination of functional dependence (2000) (41)
- New models for organic magnetic conductors or organic kondo and dense kondo systems (1991) (40)
- Theoretical calculations of effective exchange integrals between nitronyl nitroxides with donor and acceptor groups (1992) (40)
- Generalized molecular orbital (GMO) theories of organic reaction mechanisms. Orbital symmetry, orbital stability and orbital pairing rules (1978) (40)
- Possibilities of charge- and/or spin-mediated superconductors and photo-induced superconductors in the intermediate region of metal–insulator transitions (1997) (40)
- Magnetic properties of oxygen physisorbed in Cu-trans-1,4-cyclohexanedicarboxylic acid (1997) (40)
- Density functional study of intramolecular ferromagnetic interaction through m-phenylene coupling unit. III. Possibility of high-spin polymer (1999) (40)
- Reinvestigation of the reaction of ethylene and singlet oxygen by the approximate spin projection method. Comparison with multireference coupled-cluster calculations. (2010) (39)
- SWITCHING DYNAMICS BETWEEN THE METASTABLE ORDERED MAGNETIC STATE AND A NONMAGNETIC GROUND STATE: A POSSIBLE MECHANISM FOR PHOTOINDUCED FERROMAGNETISM (1998) (38)
- Mechanism of photooxygenation reactions. Computational evidence against the diradical mechanism of singlet oxygen ene reactions (1981) (38)
- Mechanism of exciton migration of dendritic molecular aggregate: a master equation approach including weak exciton-phonon coupling (2002) (38)
- Preparation and magnetic properties of Mn(hfac)(2)-complexes of 2-(5-pyrimidinyl)- and 2-(3-pyridyl)-substituted nitronyl nitroxides. (2003) (38)
- Mechanistic characterization of the thermal ring-opening of three-membered cyclic compounds (1973) (36)
- Water oxidation chemistry of a synthetic dinuclear ruthenium complex containing redox-active quinone ligands. (2014) (36)
- Theoretical Studies of Decomposition Reactions of Dioxetane, Dioxetanone, and Related Species. CT Induced Luminescence Mechanism Revisited (1999) (36)
- The Unrestricted Hartree-Fock Theory of Chemical Reactions. V The Reaction of Three Hydrogens in Isosceles Triangular Conformations (1975) (36)
- CASPT2 and MR MP2 calculations of potential curves and effective exchange integrals for the dimer of triplet methylene (1994) (36)
- Selection rule in free radical reactions (1974) (36)
- Nitride film formation by ion and vapour deposition (1985) (36)
- Coupled-Hartree—Fock calculations of the third-order hyperpolarizabilities of substituted polydiacetylenes (1991) (36)
- Symmetry and broken symmetry in molecular orbital description of unstable molecules IV: comparison between single- and multi-reference computational results for antiaromtic molecules (2011) (35)
- A theoretical explanation of the organic ferromagnetism in the β-phase of para-nitrophenyl nitronyl nitroxide (1993) (35)
- Theory of chemical bonds in metalloenzymes III: Full geometry optimization and vibration analysis of ferredoxin-type [2Fe–2S] cluster (2007) (34)
- Spin, Valence, and Structural Isomerism in the S3 State of the Oxygen-Evolving Complex of Photosystem II as a Manifestation of Multimetallic Cooperativity. (2019) (33)
- Systematic Comparisons between Broken Symmetry and Symmetry-Adapted Approaches to Transition States by Chemical Indices: A Case Study of the Diels−Alder Reactions† (2003) (33)
- Theory of chemical bonds in metalloenzymes IV: Hybrid‐DFT study of Rieske‐type [2Fe2S] clusters (2007) (33)
- Ab initio molecular orbital study of nitrogen-containing polyenes with donor-acceptor substituents: dipole moment and static first hyperpolarizability (1992) (32)
- Synthesis and characterization of phenalenyl cations, radicals, and anions having donor and acceptor substituents: three redox states of modified odd alternant systems (1989) (32)
- Effective exchange interactions and magnetic phase transition temperatures in Prussian blue analogs: a study by density functional theory (1998) (32)
- Intense electron correlation dependence of the first hyperpolarizabilities β of a nitroxide radical and formaldehyde (1997) (32)
- Extended Hubbard Models for Transition Metal Oxides and Halides: Importance of Spin and Charge Fluctuations in Charge Transfer Metals (1988) (31)
- Theoretical studies on anomalous phases of photodoped systems in two-band model (2000) (31)
- ELONGATION OF THE QUADRUPLE CRII-CRII BOND INDUCED BY TWO PTME2 MOIETIES IN THE LINEARLY ALIGNED TETRAMETAL SYSTEM, PTME2...CR-CR...PTME2 (1997) (30)
- Instability in chemical bonds. II. Theoretical studies of exchange-coupled open-shell systems (1993) (30)
- Ab initio and semiempirical MO calculations of intermolecular effective exchange integrals between organic radicals. Designing of organic ferromagnet, ferrimagnet and ferromagnetic conductors (1987) (30)
- The gas-occlusion properties of dicarboxylate (fumarate, trans-trans-muconate and terephthalate) ruthenium(II,III) dinuclear complexes (1998) (30)
- Symmetry and broken symmetry in molecular orbital (MO) descriptions of unstable molecules. Generalized MO theoretical studies on 1,3-dipolar species (1983) (29)
- Exciton migration dynamics in a dendritic molecule: quantum master equation approach using ab initio molecular orbital configuration interaction method. (2004) (29)
- Theory of chemical bonds in metalloenzymes XXI. Possible mechanisms of water oxidation in oxygen evolving complex of photosystem II (2018) (29)
- Theoretical studies on the magnetic interaction and reversible dioxygen binding of the active site in hemocyanin (2001) (29)
- Theoretical studies of spin arrangement of adsorbed organic radicals in metal-organic nanoporous cavity (2001) (29)
- No-overlap and orientation principle for ferromagnetic interactions between nitroxide groups (1995) (29)
- A theoretical study of zero-field splitting of organic biradicals (2005) (28)
- A CAS-DFT study of fundamental degenerate and nearly degenerate systems (2007) (28)
- Density functional study of zero-field splitting (2005) (28)
- Modification of MOF catalysts by manipulation of counter-ions: experimental and theoretical studies of photochemical hydrogen production from water over microporous diruthenium (II, III) coordination polymers (2011) (28)
- Density functional study of tetrahedral manganese clusters (2003) (28)
- Singlet–triplet energy gap for trimethylenemethane, oxyallyl diradical, and related species: single- and multireference computational results (2011) (28)
- Theoretical studies of the damage-free S1 structure of the CaMn4O5 cluster in oxygen-evolving complex of photosystem II (2015) (27)
- Multireference density functional theory with orbital‐dependent correlation corrections (2006) (27)
- A MO-theoretical calculation of the antiferromagnetism in the γ-phase of p-nitrophenyl nitronyl nitroxide (1994) (27)
- CASSCF and CASPT2 calculations of hole-doped amines with triplet carbene groups. Possibilities of high-Tc organic ferrimagnets (1995) (27)
- An effective spin hamiltonian for clusters of organic radicals. Application to allyl radical clusters (1989) (27)
- The instability conditions of the restricted Hartree—Fock (RHF) solutions in the doublet state (1976) (26)
- Correlation effects in singlet biradical species (1977) (26)
- Preparation of aluminum oxide films by ion beam assisted deposition (2000) (26)
- SEMIEMPIRICAL MOLECULAR ORBITAL (MO) CALCULATIONS OF THE EFFECTIVE EXCHANGE INTEGRALS FOR SANDWICH DIMERS OF FREE RADICAL SPECIES. ANTI- AND FERROMAGNETIC SPIN COUPLINGS OF ORGANIC FREE RADICALS (1986) (26)
- CASSCF, MP2, and CASMP2 studies on addition reaction of singlet molecular oxygen to ethylene molecule (1997) (25)
- Ab initio extended density functional theory for strongly correlated electron systems: Fundamental aspects of the broken-symmetry approach and possible applications for molecular material design (2004) (25)
- Large-scale QM/MM calculations of the CaMn4O5 cluster in the S3 state of the oxygen evolving complex of photosystem II. Comparison between water-inserted and no water-inserted structures. (2017) (25)
- Theoretical calculations of effective exchange integrals by spin projected and unprojected broken-symmetry methods. I. Cluster models of K2NiF4-type solids (2003) (25)
- Detection of new neutral radicals: 2-phenyl- and 2-p-methoxyphenyl-3-oxophenalenoxyl radicals (1996) (25)
- Nonadiabatic one-electron transfer mechanism for the O–O bond formation in the oxygen-evolving complex of photosystem II (2018) (25)
- A general spin-orbital (GSO) description of antiferromagnetic spin couplings between four irons in iron-sulfur clusters (1990) (24)
- Electronic and Spin Structures of the CaMn4O5(H2O)4 Cluster in OEC of PSII Refined to 1.9 Å X-ray Resolution (2012) (24)
- Ab Initio Molecular Orbital Studies of Singlet Oxygen Reactions of Olefins, Enol Ethers, and Enamines (1996) (24)
- Ab initio calculations of effective exchange integrals. Possibilities of superparamagnetic, mictomagnetic and amorphous feromagnetic states for aggregates of aromatic free radicals and polymer radicals (1989) (24)
- Ab initio unrestricted Hartree–Fock (UHF) and UHF–natural orbital CI studies of ozone (1980) (24)
- Theoretical modelling of biomolecular systems I. Large-scale QM/MM calculations of hydrogen-bonding networks of the oxygen evolving complex of photosystem II (2015) (24)
- Theoretical studies on anomalous phases in molecular systems with external field: Possibility of photo-induced superconductivity (1999) (24)
- Ab Initio Size-Consistent Calculations of Effective Exchange Interactions in Mesoscopic Magnetic Clusters Composed of Triplet Methylenes and Quartet Nitrogen Atoms (1998) (24)
- Second hyperpolarizability of phenalenyl radical system involving acetylene π-conjugated bridge (2006) (24)
- Analysis of Spatial Contribution to the Second Hyperpolarizabilities of π-Conjugated Systems Involving Sulfur Atoms (1999) (24)
- High-spin ion radicals of polyenes and polyamines. A MO theoretical study (1993) (24)
- Theory of chemical bonds in metalloenzymes II: Hybrid-DFT studies in iron–sulfur clusters (2005) (23)
- Ab initio MO Studies on the Correlation and Spin Correlation Effects for Copper-Oxygen and Copper-Halogen Bonds in High-Tc Copper Oxide Superconductors (1987) (23)
- Unique structural and electronic features of perferryl-oxo oxidant in Cytochrome P450. (2011) (23)
- Negative Second Hyperpolarizability of the Nitronyl Nitroxide Radical (1998) (23)
- Synthesis and Gas-Occlusion Properties of Ruthenium(II,III) Dicarboxylates (Fumarate, trans-trans-Muconate and Terephthalate) Bridged by Halogen Atoms (2000) (23)
- Theoretical Studies of Magnetic Orderings in the β- and γ-Phases of P-NPNN and Related Nitroxides (1993) (22)
- On the guiding principles for lucid understanding of the damage-free S1 structure of the CaMn4O5 cluster in the oxygen evolving complex of photosystem II (2015) (22)
- Which hybrid GGA DFT is suitable for Cu2O2 systems if the spin contamination error is removed (2010) (22)
- Calculation of frequency-dependent polarizabilities for open-shell systems at the second-order Møller–Plesset perturbation theory level based on the quasi-energy derivative method (1997) (22)
- Theoretical studies of free radical reactions IV. Selection rules (1977) (22)
- Second hyperpolarizabilities of singlet polycyclic diphenalenyl radicals: effects of the nature of the central heterocyclic ring and substitution to diphenalenyl rings. (2007) (22)
- Spin-mediated superconductivity in cuprates, organic conductors and π–d conjugated systems (2002) (22)
- Approximately projected UHF Møller-Plesset calculations of the potential energy profiles for the reaction of the triplet oxygen atom with ethylene (1990) (22)
- Ab initio molecular orbital study on the G-selectivity of GGG triplet in copper(I)-mediated one-electron oxidation. (2003) (22)
- Localized natural orbitals of unstable molecules: ozone (1977) (22)
- Density functional study of manganese dimer (2007) (22)
- Theoretical studies on effects of hydrogen bonds attaching to cysteine ligands on 4Fe‐4S clusters (2008) (21)
- Possible Organic Analogues to Copper Oxides: Applications of a J-Model (1988) (21)
- Theoretical Studies on Magnetic Interactions in Prussian Blue Analogs and Active Controls of Spin States by External Fields (1997) (21)
- Quantum spin correction scheme for ab initio spin-unrestricted solutions: Multiple bonds case (2005) (21)
- Structure–property relation in two-photon absorption for symmetric molecules involving diacetylene π-conjugated bridge (2004) (21)
- Generalized spin density functional study of radical reactions (2003) (20)
- Unrestricted Hartree–Fock (UHF) calculations of singlet and triplet diradicals: Nitrene peroxide (HNOO) (1979) (20)
- Instability of a system and its estimation in terms of the hybrid density functional theory method: a magnetic effective density functional (MEDF) approach (2002) (20)
- Spin-symmetry forbidden properties of free-radical cycloadditions (1976) (20)
- Spin contamination errors on spin-polarized density functional theory/plane-wave calculations for crystals of one-dimensional materials (2019) (20)
- Deformation microstructure of high-quality synthetic diamond crystal subjected to knoop indentation (2006) (20)
- 6-Oxophenalenoxyl derivatives covalently linked to TTF moieties: synthesis, ESR/ENDOR measurements, and DFT calculations☆ (2001) (20)
- Multireference character of 1,3-dipolar cycloaddition of ozone with ethylene and acrylonitrile. (2010) (20)
- Structure-property correlation in the second hyperpolarizabilities γ for phenyl nitronyl nitroxide radicals (1997) (20)
- Large-Scale QM/MM Calculations of Hydrogen Bonding Networks for Proton Transfer and Water Inlet Channels for Water Oxidation-Theoretical System Models of the Oxygen-Evolving Complex of Photosystem II (2015) (20)
- Generalized spin density functional theory for noncollinear molecular magnetism II—Influence of gradient correction and self-interaction correction (2001) (19)
- On the mechanisms of aromatic substitution reactions (1976) (19)
- Theoretical studies on second hyperpolarizabilities for cation radical states of tetrathiafulvalene and tetrathiapentalene (1999) (19)
- Numerical Liouville approach: Formulation of third‐order nonlinear optical susceptibilities (1995) (19)
- Theory of chemical bonds in metalloenzymes. XVII. Symmetry breaking in manganese cluster structures and chameleonic mechanisms for the O ? O bond formation of water splitting reaction (2012) (19)
- Geometry optimization method based on approximate spin projection and its application to F2, CH2, CH2OO, and active site of urease (2007) (19)
- Recent Development of Multireference Density Functional Theory (2006) (19)
- Resonating broken-symmetry approach to biradicals and polyradicals (2006) (19)
- CASSCF version of density functional theory (2006) (18)
- Spin hamiltonian models for artificial and native water splitting systems revealed by hybrid DFT calculations. Oxygen activation by high‐valent Mn and Ru ions (2012) (18)
- Theory of chemical bonds in metalloenzymes. VII. Hybrid-density functional theory studies on the electronic structures of P450† (2007) (18)
- Third-order optical nonlinearity in new π-conjugated polymers: polydiethynylsilane and polysilole (1996) (18)
- Synthesis and Characterization of Novel Inclusion Complexes between Microporous Molybdenum(II) Dicarboxylates and Organic Polymers (2000) (18)
- Concerted Mechanism of Water Insertion and O2 Release during the S4 to S0 Transition of the Oxygen-Evolving Complex in Photosystem II. (2018) (18)
- Electron-transfer biradical intermediates in ground-state reactions (1976) (18)
- Effective exchange integrals and chemical indices for a phenalenyl radical dimeric pair (2002) (18)
- Dynamic (hyper)polarizability density analysis based on virtual excitation processes: visualization of the dynamic electron fluctuatability of systems under time-dependent external electric fields (1996) (18)
- Theoretical investigation on the magnetic interaction of the tetrathiafulvalene–nitronyl nitroxide stacking model: possibility of organic magnetic metals and magnetic superconductors (2001) (18)
- Possibility of charge-mediated superconductors in the intermediate region of metal–insulator transitions (1998) (17)
- Structure-Property Correlation on Second Hyperpolarizabilities of Symmetric One-Center and Three-Center Radicals (1999) (17)
- Hybrid DFT study of electronic structure on quasi-one-dimensional halogen-bridged binuclear metal complexes (MMX) (2003) (17)
- An efficient initial guess formation of broken-symmetry solutions by using localized natural orbitals (2014) (17)
- Quasiprobability distribution dynamics of an initially one-mode coherent photon field interacting with two- and three-state molecular systems (1998) (17)
- Second hyperpolarizability density analyses for trithiapentalene and dioxathiapentalene: visualization of unique π-electron contributions (1999) (17)
- Intermolecular Ferromagnetic Interaction of 4-(1-Pyrenylmethyleneamino)-2,2,6,6-Tetra Methylpiperidin-1-Oxyl (1993) (17)
- Theoretical Approaches to Molecular Magnetisms: Through-Bond Couplings Between Triplet Carbenes and Related Species (1993) (17)
- Broken-symmetry natural orbital (BSNO)–Mk-MRCC study on the exchange coupling in the binuclear copper(II) compounds (2011) (17)
- Hybrid-density functional study of magnetism and ligand control in Ni9 complexes (2006) (17)
- Preparation, structure, and magnetic interaction of a Mn(hfac)2-bridged [2-(3-pyridyl)(nitronyl nitroxide)-Mn(hfac)2]2 chain complex. (2007) (17)
- Role of perferryl-oxo oxidant in alkane hydroxylation catalyzed by cytochrome P450: a hybrid density functional study. (2012) (17)
- Hyperpolarizability density analysis of the enhancement of second hyperpolarizability of π-conjugated oligomers by intermolecular interaction (2005) (17)
- DODS natural orbital (NO) CI investigations of 1,3‐diradicals: CH2NHO, CH2OO, and CH2CH2O (1978) (16)
- Theoretical study of role of H2O molecule on initial stage of reduction of O2 molecule in active site of cytochrome c oxidase (2003) (16)
- Density functional theory without the Born–Oppenheimer approximation. II. Green function techniques (1999) (16)
- Full geometry optimizations of the CaMn4O4 model cluster for the oxygen evolving complex of photosystem II (2015) (16)
- Ab initio study of magnetic interactions of manganese-oxide clusters (2011) (16)
- Ab initio MO Studies of the Hole Delocalization in Copper Oxides and Related Species: Necessity of the Extended Hubbard Model (1988) (16)
- Theoretical and Experimental Studies of a Charge-Transfer Mechanism for Biomimetic Oxygenations of Phenol and Indol Derivatives (1996) (16)
- Theoretical studies on magnetic interactions of the metal dimers and their acetate complexes (2001) (16)
- Magnetic interaction via β-hydrogen atoms in TEMPO derivatives (1997) (16)
- Geometry optimizations of unstable intermediates by the generalized hartree-fock (GHF) method (1978) (16)
- A broken-symmetry study on the automerization of cyclobutadiene. Comparison with UNO- and DNO-MRCC methods (2010) (16)
- Theoretical studies on magnetic interactions in many types of organic donor salts: BEDT-TTF, BETS, TMTTF and TMTSF (2003) (16)
- Proton tunneling and local symmetry of the hydrogen bond in Rb3H(SO4)2 (1996) (16)
- MP2, Tamm-Dancoff, and RPA methods based on the generalized HF solution (2000) (16)
- Theoretical investigation of magnetic parameters in two-dimensional sheets of pure organic BEDT-TTF and BETS molecules by using ab initio MO and DFT methods (2002) (15)
- Theoretical studies on superconducting and other phases: Triplet superconductivity, ferromagnetism, and ferromagnetic metal (2000) (15)
- On the second hyperpolarizabilities γ of three charged states of tetrathiapentalene and tetrathiafulvalene: a γ density analysis (2000) (15)
- A new strategy of enhancing two-photon absorption in conjugated molecules: introduction of charged defects (2002) (15)
- Numerical Liouville approach: Three‐type analysis of virtual excitation processes of third‐order nonlinear optical spectra in third‐harmonic generation (1995) (15)
- Concerted bond switching mechanism coupled with one-electron transfer for the oxygen-oxygen bond formation in the oxygen-evolving complex of photosystem II (2019) (15)
- Spin correlation functions by generalized spin orbital density functional and multireference approaches (2003) (15)
- Potential energy curve for ring-opening reactions: comparison between broken-symmetry and multireference coupled cluster methods. (2011) (15)
- Modified INDO Calculations of the Electronic Structure of Organic Molecules. I. Electronic Excitation Energies of Some Carbonyl Compounds and Conjugated Dienes (1971) (15)
- Geometric and electronic structures of the synthetic Mn₄CaO₄ model compound mimicking the photosynthetic oxygen-evolving complex. (2016) (15)
- Calculation of frequency-dependent first hyperpolarizabilities using the second-order Møller–Plesset perturbation theory (1999) (14)
- Density functional investigation on the ferromagnetic coupling of spins in phenylenevinylene-bridged nitroxide radicals: Monomer and polymer cases (1999) (14)
- Size-dependency of polarizabilities of fractal- and nonfractal-structured oligomers modeled after dendron parts in Cayley-tree-type dendrimers (2001) (14)
- Theoretical Calculations of Singlet Oxygen Reactions (1986) (14)
- EXCITON MIGRATION IN DENDRITIC AGGREGATE SYSTEMS USING THE QUANTUM MASTER EQUATION APPROACH INVOLVING WEAK EXCITON-PHONON COUPLING (2003) (14)
- Hybrid density functional study of ligand coordination effects on the magnetic couplings and the dioxygen binding of the models of hemocyanin (2007) (14)
- Exchange interactions in the genuine organic ferromagnet accompanying pressure-induced ferro- to antiferromagnetic transition (1999) (14)
- Orbital symmetry, orbital stability, and orbital pairing rules for organic reactions in the ground state (1982) (14)
- UNO- and ULO-MRCC(Mk), AP-UCC and AP-UBD approaches to diradical systems (2010) (14)
- Theoretical studies of electronic structures, magnetic properties and electron conductivities of one-dimensional Ni(n) (n = 3, 5, 7) complexes. (2013) (13)
- Large-scale QM/MM calculations of the CaMn4O5 cluster in the oxygen-evolving complex of photosystem II: Comparisons with EXAFS structures (2016) (13)
- Theoretical and computational investigations of geometrical, electronic and spin structures of the CaMn4 OX (X = 5, 6) cluster in the Kok cycle Si (i = 0-3) of oxygen evolving complex of photosystem II. (2019) (13)
- Theoretical studies on ferrimagnetic behavior of TCNE and manganese porphyrin dimer (2005) (13)
- Polarizability and second hyperpolarizability of open-shell π-conjugated compounds from spin projection method calculations (2005) (13)
- A self-consistent first-principles calculation scheme for correlated electron systems (2007) (13)
- Geometry optimizations of the dioxetane, perepoxide and 1,4-diradicals for the ethylene plus molecular oxygen system: mechanism of photooxygenation of olefins (1981) (13)
- Theory of chemical bonds in metalloenzymes. XIV. Correspondence between magnetic coupling mode and radical coupling mechanism in hydroxylations with methane monooxygenase and related species (2010) (13)
- UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV)2O2(NHCHCO2)4: Scope and applicability of Heisenberg model (2018) (13)
- Theoretical Studies on the Magnetic and Conductive Properties of Crystals Containing Open-Shell Trioxotriangulene Radicals (2016) (13)
- Quantum-phase and information-entropy dynamics of a molecular system interacting with a two-mode squeezed coherent field (2001) (13)
- Theoretical study on the geometry dependence of the second hyperpolarizability of the allyl cation based on a numerical Liouville three-type analysis (1996) (13)
- Theoretical Studies on Electronic Structures and Chemical Indices of the Active Site of Oxygenated and Deoxygenated Hemerythrin (2008) (13)
- Theoretical studies on magnetic interactions and charge-dope effects in one-dimensional Ni5 and Ni7 complexes (2005) (13)
- MO-Theoretical Description of Electronic Structures of Tricentric Bisdesmiphiles in the Ground and Excited States (1996) (13)
- Estimation of spin contamination errors in DFT/plane-wave calculations of solid materials using approximate spin projection scheme (2021) (12)
- DIMER FORMATION AND DETECTION OF NEUTRAL RADICAL : 2,5-DIMETHYL-6-OXOPHENALENOXYL RADICAL (1996) (12)
- Extended Hartree–Fock theory of chemical reactions. VIII. Hydroxylation reactions by P450 (2008) (12)
- ELECTRONIC STRUCTURES OF ORGANOMETALLIC CONJUGATED SYSTEMS. POSSIBILITIES OF MOLECULAR MAGNETS, MAGNETIC CONDUCTORS AND SPIN-MEDIATED SUPERCONDUCTORS COMPOSED OF METALLOCENE UNITS (1998) (12)
- Theoretical study on the magnetic interactions of active site in hemerythrin (2005) (12)
- Density analysis of imaginary part of γ related to two-photon absorption (2002) (12)
- Local magnetic structure due to inhomogeneity of interaction inS=12antiferromagnetic chains (1999) (12)
- Theoretical studies on the structure and effective exchange integral (Jab) of an active site in oxyhemocyanin (oxyHc) by using approximately spin-projected geometry optimization (AP-opt) method (2008) (12)
- Second hyperpolarizabilities of polycyclic diphenalenyl radicals: Effects of para/ortho-quinoid structures and central ring modification (2006) (12)
- Quantum-phase and information-entropy dynamics of a two-state molecular system interacting with strongly amplitude- and phase-squeezed fields (2000) (12)
- Electron-correlation dynamics of a one-dimensional H2 model in a quantized photon field (2000) (12)
- Electron–photon field dynamics: numerically exact calculations of multi-state molecule systems interacting with a single-mode coherent photon field (2000) (12)
- CASCI-DFT study of the phenalenyl radical system (2007) (12)
- Theoretical studies of spin density populations on nitroxide and nitronylnitroxide derivatives (1995) (12)
- Effectiveness of Optimizing Geometry for CaMn4O5 Cluster at 1.9 Å Resolved OEC and Proposal for Oxidation Mechanism from S0 to S3 States (2012) (12)
- MkMRCC, APUCC and APUBD approaches to 1,n-didehydropolyene diradicals: the nature of through-bond exchange interactions (2010) (12)
- Dynamics of Photon Phase and Information Entropy for a Two-State Molecular System Interacting with Amplitude- and Phase-Squeezed Fields (1999) (12)
- Density Analysis of Intermolecular Orbital-Interaction Effects on the Second Hyperpolarizabilities of π−π Stacking Dimers (2003) (12)
- Theory of chemical bonds in metalloenzymes XIII: Singlet and triplet diradical mechanisms of hydroxylations with iron‐oxo species and P450 are revisited (2009) (12)
- Full-valence density matrix renormalisation group calculations on meta-benzyne based on unrestricted natural orbitals. Revisit of seamless continuation from broken-symmetry to symmetry-adapted models for diradicals (2017) (11)
- Approximate Spin Projection for Broken-Symmetry Method and Its Application (2018) (11)
- Zwitterionic mechanisms for photooxygenation reactions of n-activated c-c double bonds: full geometry optimizations of the diradical and zwitterionic intermediates by ab initio SCF method (1981) (11)
- Calculation of frequency-dependent second hyperpolarizabilities for electric field induced second harmonic generation in the second-order Mo/ller–Plesset perturbation theory (1999) (11)
- Quantum-phase dynamics of dimer systems interacting with a two-mode squeezed coherent field (2002) (11)
- Theoretical studies of the effective exchange interactions and photoinduced magnetism in manganese and copper di(4-pyridyl)carbene complexes (1999) (11)
- Theoretical Studies of Multiple Metal-Metal Bonds between Divalent Molybdenum Ions in Dimers, Tetramers, and Clusters. (1998) (11)
- Spin symmetry conservation rule in free radical reactions (1975) (11)
- Many-Band Effects in Superconductivity (2002) (11)
- Fractional occupation numbers and spin density functional calculations of degenerate systems (2003) (11)
- Theoretical study of the effective exchange interactions between nitroxides via hydrogen atoms (1996) (11)
- Theoretical studies of organometallic conjugated systems: Prussian blue analogs (1997) (11)
- Theoretical Study on the Electronic Configurations and Nature of Chemical Bonds of Dirhodium Tetraacetato Complexes [Rh2(CH3COO)4(L)2] (L = H2O, Free): Broken Symmetry Approach (2010) (11)
- MOLECULAR ORBITALS OF ANTIAROMATIC MOLECULES: CYCLIC POLYMETHINES (CH)3 and (CH)4 (1977) (11)
- Quantum master equation approach to the second hyperpolarizability of nanostar dendritic systems. (2005) (11)
- Theory of chemical bonds in metalloenzymes. IX. Theoretical study on the active site of the ribonucleotide reductase and the related species (2007) (11)
- Ab initio calculation of the Dzyaloshinskii–Moriya parameters: Spin–orbit GSO-HF, DFT, and CI approaches (2007) (11)
- Theoretical investigation of thermal decomposition of peroxidized coelenterazines with and without external perturbations. (2009) (10)
- The spin‐optimized SCF general spin orbitals. Theoretical formulation (1977) (10)
- N‐band Hubbard models II: Cooperative mechanisms of electron–phonon, electron correlation, and many‐band effects toward high‐Tc superconductors (2003) (10)
- Molecular Design and Synthesis of Ferro-and Ferri-Magnetic Inorganic Polymers and Complexes with Tetrathiolate Ligands (1996) (10)
- Theoretical Study of the Antiferromagnetic Model Clusters for K2MX4 Type Solids (2000) (10)
- Theoretical studies on the magnetic quantum tunneling rates in Mn clusters by the path integral method (1999) (10)
- Possibility of the right-opened Mn-oxo intermediate (R-oxo(4444)) among all nine intermediates in the S3 state of the oxygen-evolving complex of photosystem II revealed by large-scale QM/MM calculations (2019) (10)
- Hubbard and Heisenberg Models for Four-Site Four-Electron Systems. Group-Theoretical Interrelationships and Applications to Multinuclear Transition-Metal Clusters (1998) (10)
- An ab initio molecular orbital study of a binuclear dioxygen complex as a model of the binuclear active site in cytochrome c oxidase (1998) (10)
- Theoretical studies on magnetic interactions between Cu(II) ions in salen nucleobases (2009) (10)
- Theoretical Elucidation of Geometrical Structures of the CaMn4O5 Cluster in Oxygen Evolving Complex of Photosystem II Scope and Applicability of Estimation Formulae of Structural Deformations via the Mixed-Valence and Jahn–Teller Effects (2019) (10)
- Extended Hartree–Fock theory of chemical reactions. IX. Diradical and perepoxide mechanisms for oxygenations of ethylene with molecular oxygen and iron‐oxo species are revisited (2009) (10)
- Ferromagnetic Spin Coupling of tert-Butylnitroxide Diradicals through a Conjugated Oligo(1,2-phenylenevinylene)-Coupler (1995) (10)
- Multireference (MR) configuration interaction (CI) approach for quasidegenerate systems (2009) (10)
- A novel inclusion complex between molybdenum(II) fumarate and poly(ethylene glycol): first supramolecule formation between a microporous complex and an organic polymer (2000) (10)
- BS DFT and BS HDFT studies of CrCr sextuple bond from the viewpoint of electron correlation effects (2009) (9)
- Theoretical study of the third-order nonlinear optical susceptibilities for the β-phase crystal of p-NPNN (1997) (9)
- Thermal reactions of 3-Furyl Fulgide and 3-Thienyl Fulgide. Ab initio molecular orbital and CASSCF studies (2003) (9)
- Possibilities of molecular magnetic metals and high Tc superconductors in field effect transistor configurations (2001) (9)
- Unique Axial Interaction of a Quadruply-Bonded Cr(II)-Cr(II) with Two Pt(II) Atoms in the Linearly Aligned Pt-Cr-Cr-Pt Supported by Four 6-Diphenylphosphino-2-pyridonate Ligands (2001) (9)
- Numerical Liouville approach. Third-order nonlinear optical susceptibilities in THG, EFISH and DFWM (1995) (9)
- Third-order nonlinear optical properties of fractal- and nonfractal-structured oligomers modeled after dendron parts in Cayley-tree-type dendrimers (2001) (9)
- Theoretical studies on chemical bonding between Cu(II) and oxygen molecule in type 3 copper proteins (2009) (9)
- Ab initio studies on the zero-field splitting parameters of manganese porphyrin complexes (2007) (9)
- Approximately spin-projected Hessian for broken symmetry method and stretching frequencies of F2 and singlet O2 (2009) (9)
- Theoretical Studies for Third-Order Hyperpolarizabilities of Alternant and Condensed-Ring Conjugated Systems I (1994) (9)
- Local Magnetic Structure of Layered Compounds Cu2(OD)3X with Exchangeable Acid Anion X Studied by Solid State High Resolution Deuterium NMR (1999) (9)
- Local magnetic structures induced by inhomogeneities of the lattice in S = 1 2 bond-alternating chains and their response to a time-dependent magnetic field with noise (2000) (9)
- Resonating broken symmetry CI approach for ion-radical systems: Comparison with UHF, hybrid-DFT, and CASSCF-DFT (2008) (9)
- Theoretical calculations of effective exchange integrals by spin projected and unprojected broken-symmetry methods II: Cluster models of Jahn–Teller distorted K2CuF4 solid (2009) (9)
- A resonating broken symmetry configuration interaction approach for double-exchange magnetic systems (2009) (9)
- Opportunities for New Physics in Molecular Magnetism (1996) (9)
- One-dimensional CuBr4(2-) ion array and CuBr3- ion chain included in the pi conducting framework composed of bis(methylthio)tetrathiafulvalenothioquinone-1,3-dithiocarbonatodithiolemethide molecules. (2003) (9)
- Relative stability between the manganese hydroxide- and oxo-models for water oxidation by CCSD, DMRG CASCI, CASSCF, CASPT2 and CASDFT methods; Importance of static and dynamical electron correlation effects for OEC of PSII (2018) (9)
- Ab initio CPHF calculations of first hyperpolarizabilities of nitrogen-containing polyenes with donor—acceptor substituents (1992) (9)
- Ab initio study on effective exchange integrals of binuclear metal complexes (1991) (9)
- Theoretical studies on field‐induced superconductivity in molecular crystals (2001) (9)
- Symmetry and broken-symmetry in molecular orbital descriptions of unstable molecules. 3. The nature of chemical bonds of spin frustrated systems. (2009) (9)
- Formulation of unrestricted and restricted Hartree–Fock–Bogoliubov equations (2004) (9)
- Theoretical studies of magnetic interactions in 2',5'-dihydroxyphenyl nitronyl nitroxide crystal (1997) (9)
- Intermolecular-interaction effects on quantum-phase and information-entropy dynamics of dimers interacting with a single-mode coherent field (2000) (9)
- Does B3LYP correctly describe magnetism of manganese complexes with various oxidation numbers and various structural motifs (2012) (9)
- CAS–SCF and density functional calculations of second hyperpolarizabilities for a nitronyl nitroxide radical† (1999) (9)
- Path integral method by means of generalized coherent states and its numerical approach to molecular systems. I. Ensemble average of total energy (1997) (9)
- MkMRCC, APUCC, APUBD calculations of didehydronated species: comparison among calculated through-bond effective exchange integrals for diradicals (2010) (9)
- Theory of chemical bonds in metalloenzymes XII: Electronic and spin structures of metallo–oxo and isoelectronic species and spin crossover phenomena in oxygenation reactions (2009) (8)
- Ab Initio Calculations of Nonlinear Optical Properties of Silicon Compounds (1992) (8)
- Theoretical Study of Electronic Properties of Phenalenyl Radical and Zethrene Diradical Species: Possibility of Triplet Oxygen Adsorption onto Graphene Surface (2015) (8)
- Resonating coupled-cluster CI approach to ion-radical systems: Comparison with the unrestricted coupled-cluster approach (2009) (8)
- Visualization of two-body electron densities and wave functions of magnetic molecules (1999) (8)
- Electron–photon field dynamics: a molecular aggregate interacting with an initially one-mode coherent photon field (1998) (8)
- Instability in Chemical Bonds from Broken‐Symmetry Single‐Reference to Symmetry‐Adapted Multireference Approaches to Strongly Correlated Electron Systems (2009) (8)
- Theoretical Studies of the Ferromagnetic Inter-Molecular Interaction of P-Carboxylate Phenyl Nitronyl Nitroxide (1996) (8)
- Theoretical Calculation of Effective Exchange Integrals for One-and Two-Dimensional Poly(Phenylenemethylene) Systems. Possibilities of Organic Ferro-and Ferri-Magnetic Solids (1996) (8)
- Theoretical Approaches to Molecular Magnetism II: No-Overlap and Orientation Principles for Ferromagnetic Interactions (1995) (8)
- A theoretical study of spin level crossing induced by an external magnetic field of ring molecule magnet models (1999) (8)
- Polarizabilities (α) of Dendritic Molecular Aggregates: Visualization of Intermolecular-Interaction and Damping Effects on α (2001) (8)
- Theoretical studies on magnetic interactions between Cu(II) ions in hydroxypyridone nucleobases (2009) (8)
- The pressure-induced insulator-metal transition of solid oxygen - band-structure calculations (1998) (8)
- Numerical Liouville approach: intensity-dependent transient linear and nonlinear optical susceptibilities (1995) (8)
- A Two-Band Hubbard Model for Clusters of Doped Copper Oxides and Other Metal Oxides: Populations of Holes and Spin Densities by the Full VB CI Method (1989) (8)
- Comparison of the Electronic Spectra of Geometric Isomers. II. 1,2-Disubstituted Ethylenes (1972) (8)
- Theoretical studies of strong direct magnetic interactions of 5-methyl-1,2,4-triazole nitronylnitroxide (2001) (8)
- Theoretical Study of Effective Exchange Integrals for Ferromagnetic Phenylenevinylene Polymers with Nitroxddes. Possibilities of Organic Ferro-or Ferri-Magnetic Solids (1996) (8)
- Theoretical studies on magnetic interaction in one‐dimensional spin chains of hydrogen atoms (Hn) and copper bromide (CunBrm) (2004) (8)
- Quantum dynamics in high‐spin molecules, spin dendrimers, and spin lattices (2005) (8)
- A theoretical study of electronic structures and intermolecular magnetic interactions for spiro-biphenalenyls (2005) (8)
- THEORETICAL STUDIES ON MANY-BAND EFFECTS IN SUPERCONDUCTIVITY BY USING RENORMALIZATION GROUP APPROACH (2003) (8)
- Understanding Two Different Structures in the Dark Stable State of the Oxygen‐Evolving Complex of Photosystem II: Applicability of the Jahn–Teller Deformation Formula (2017) (8)
- Second-order Monte Carlo wave-function approach to the relaxation effects on ringing revivals in a molecular system interacting with a strongly squeezed coherent field (2004) (7)
- Electron Conductivity in Modified Models of Artificial Metal-DNA Using Green's Function-Based Elastic Scattering Theory (2011) (7)
- Exploring reaction pathways for the structural rearrangements of the Mn cluster induced by water binding in the S3 state of the oxygen evolving complex of photosystem II (2021) (7)
- Theoretical studies of molecule-based magnetic conductors (2003) (7)
- Third-Order Nonlinear Optical Properties of a Stable Radical Species with Nitronyl Nitroxide Group (1998) (7)
- Possibilities of molecule‐based spintoronics of DNA wires, sheets, and related materials (2005) (7)
- Chemical bonding, less screening, and hund's rule revisited (2005) (7)
- Linear response function approach for the boundary problem of QM/MM methods (2013) (7)
- Electronic spectra of 1-substituted and 1,4-disubstituted 1,3-butadienes. Comparisons between geometric isomers (1972) (7)
- Spin and Pseudo Spins in Theoretical Chemistry. A Unified View for Superposed and Entangled Quantum Systems (2003) (7)
- J‐model for magnetism and superconductivity of triangular, kagome, and related spin lattice systems (2004) (7)
- Theory of chemical bonds in metalloenzymes - Manganese oxides clusters in the oxygen evolution center - (2012) (7)
- QED-SCF, MCSCF and Coupled-cluster Methods in Quantum Chemistry (2001) (7)
- Theoretical Studies on Magnetic Interactions of Aligned Tetrametal Systems by Using Magnetic Effective Density Functional (MEDF) Method (2002) (7)
- Iron-Schiff Base Magnetic Polymers. Synthesis and Characterization (1995) (7)
- Theoretical study on singlet oxygen adsorption onto surface of graphene-like aromatic hydrocarbon molecules (2011) (7)
- New Cation-Diffusing Phase of (CH3NH3)5Bi2Cl11 (1995) (7)
- Theoretical studies on relation among structures, electric structures and magnetic interactions in MMX complexes (2007) (7)
- Estimation of effective exchange integral value of polyradical systems based on the band calculation (2009) (7)
- Elucidation of the entire Kok cycle for photosynthetic water oxidation by the large-scale quantum mechanics/molecular mechanics calculations: Comparison with the experimental results by the recent serial femtosecond crystallography (2019) (7)
- Formulation of master equation approach involving spin–phonon coupling: Toward an understanding of spin dynamics in magnetic dendrimers (2005) (7)
- Spin Glass Behavior of Synthetic Atacamite, Cu2Cl(OH)3 (1995) (7)
- Theoretical studies of effective exchange interactions between molecular oxygens. Possibility of Haldane systems (1994) (7)
- Assignments of the Mössbauer spectra of an inorganic [8Fe–7S] complex based on the first-principle calculations (2007) (7)
- Zwitterionic intermediates in enamine-singlet oxygen reactions. configuration-interaction studies on the indole-singlet oxygen reactions (1979) (7)
- Theoretical investigation of the magnetic interactions of Ni9 complexes. (2008) (7)
- Relative energies among S3 intermediates in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Possible pathways of water insertion in the S2 to S3 transition (2022) (6)
- Quantum dynamics of exciton recurrence motion in dendritic molecular aggregates (2006) (6)
- Quantum electrodynamical density‐matrix functional theory and group theoretical consideration of its solution (2001) (6)
- DFT calculations of effective exchange integrals at the complete basis set limit on oxo-vanadium ring complex (2013) (6)
- Frequency-dependent second hyperpolarizabilities in the time-dependent restricted open-shell Hartree–Fock theory: Application to the Li, Na, K, and N atoms (2000) (6)
- Intermolecular-interaction effects on quantum-phase dynamics of dimer systems interacting with a two-mode squeezed vacuum field (2002) (6)
- Monte Carlo wave-function approach to the quantum-phase dynamics of a dissipative molecular system interacting with a single-mode amplitude-squeezed field (2003) (6)
- Hybrid-DFT study on electronic structures of the active site of sweet potato purple acid phosphatase: the origin of stronger antiferromagnetic couplings than other purple acid phosphatases. (2009) (6)
- ELECTRON CORRELATION AND STRUCTURE DEPENDENCIES OF THE SECOND HYPERPOLARIZABILITY OF ETHYLENE (1999) (6)
- Quantum phase dynamics of an initially one-mode amplitude-squeezed field interacting with a two-state molecular system (1999) (6)
- Theoretical studies on nonlinear optical properties of organometallic conjugated systems III: second hyperpolarizabilities of Mn(I)-carbene systems (1997) (6)
- Ab initio density functional approach for noncollinear molecular magnetism of multicenter metal clusters (2004) (6)
- Theoretical study of absorption spectrum of dirhodium tetracarboxylate complex [Rh2(CH3COO)4(H2O)2] in aqueous solution revisited (2011) (6)
- Ab initio molecular orbital calculations of effective exchange integrals for transition metal oxides and halides: Strong superexchange interactions and high Tc superconductivity (1988) (6)
- Theoretical studies for second hyperpolarizabilities of alternant and condensed-ring conjugated systems II (1997) (6)
- Quantum spin correction scheme based on spin-correlation functional for Kohn–Sham spin density functional theory (2007) (6)
- DFT studies of the characteristics of Pd−Pt core-shell clusters (2008) (6)
- Clarification of the Relationship between the Magnetic and Conductive Properties of Infinite Chains in Trioxotriangulene Radical Crystals by Spin‐Projected DFT/Plane‐Wave Calculations (2020) (6)
- Calculation of magnetization by path integral method (1997) (6)
- Solid State 1H-Mas-Nmr and Spin Densities on Protons of the Organic Ferromagnetic Tempo Derivatives (1997) (6)
- Exciton recurrence motion in aggregate systems in the presence of quantized optical fields. (2006) (6)
- Magnetic effective density functional studies on electronic states of Cr2(pyphos)4 and Pt2Cr2(pyphos)4(CH3)4 (2003) (6)
- Thermal desorption spectroscopy and molecular beam time-of-flight studies of silicon wafer ultraviolet/ozone cleaning (1997) (6)
- Spin–orbit coupling of spin‐frustrated systems (2005) (6)
- Theoretical study of organic magnetisms: Nitronyl nitroxide and related species (1993) (6)
- Theoretical study on dependency of conductivity on structure of the proton‐ and electron‐coupled system (2000) (6)
- On the mechanism of ene reaction of electron-rich olefins with singlet oxygen. Ab-initio MO calculations (1980) (6)
- Theoretical Investigation on Nearsightedness of Finite Model and Molecular Systems Based on Linear Response Function Analysis (2014) (6)
- Theoretical study on static second hyperpolarizabilities for several π-conjugated systems including nitrogen atoms: Effects of charged defects and extension of π-conjugation (2004) (6)
- Theoretical studies on hyperpolarizabilities of nitroxide species I (1994) (6)
- Theoretical and General Aspects of Organic Peroxides (1993) (6)
- Sequence-dependent proton-transfer reaction in stacked GC pair III: The influence of proton transfer to conductivity (2010) (6)
- Quantum-phase dynamics of an atomic/molecular system interacting with a two-mode squeezed vacuum field: coexistence of quantum and thermal features (2003) (6)
- Theoretical study on second hyperpolarizability for cationic pyridine derivatives (2002) (6)
- Ab Initio mo Calculations of Superexchange Integrals For Transition-Metal Fluorides: MFM3+ (M=Cu(?), Ni(II) and Mn(II)). Active Control of the Magnetic States (1996) (6)
- Theoretical Studies on Radical Spin Arrangements in the Cavity of Nanoporous Complexes (2000) (6)
- Theoretical studies on ferromagnetic behavior of [Cr(C5(CH3)5)2]+[TCNE]− and [Mn(C5(CH3)5)2]+[TCNQ]− (2007) (5)
- Theory of chemical bonds in metalloenzymes XI: Full geometry optimization and vibration analysis of porphyrin iron‐oxo species (2008) (5)
- Quantum dynamic simulations for single molecular magnets using anisotropic spin models (2009) (5)
- Synthesis of aluminum oxide thin films by ion beam and vapor deposition technology (1993) (5)
- A new model of the third-order nonlinear optical systems which utilizes both through-bond and through-space charge-transfer effects: Polymeric systems with polar side chains (1991) (5)
- Preparation of amorphous carbon nitride films from toluene and nitrogen by rf-PECVD (2004) (5)
- Theoretical studies on magnetic interactions between Ni(II) ions in urease (2005) (5)
- Theoretical calculations of effective exchange integrals by spin projected and unprojected broken-symmetry methods. III. Cluster models of three-dimensional KNiF3 solid. (2004) (5)
- A Four-Band Hubbard Model for Doped CuO5 and Related Clusters. Populations of Holes on Apex Oxygens Determined by the Full VB CI Method (1989) (5)
- Theoretical Studies on Magnetic Interactions of Dichromium Tetraacetate by Using Hybrid Density Functional Method (2000) (5)
- Theory of chemical bonds in metalloenzymes XVI. Oxygen activation by high-valent transition metal ions in native and artificial systems (2013) (5)
- Computational Study of the Isomerizations and Fragmentations of the Singlet and Triplet CH2CH2NH Diradicals (1990) (5)
- Heisenberg model for radical reactions. Part 3. Direct exchange coupling between transition metal ions and triplet methylene (1994) (5)
- Generalized spin orbital GW theory for spin-frustrated and spin-degenerate systems (2001) (5)
- Theoretical Study on Necessary Conditions for Reversible Photoinduced Magnetization: Cobalt-Iron Cyanide System (2000) (5)
- Self‐consistent‐field calculations of molecular magnetic properties using gauge‐invariant atomic orbitals (1999) (5)
- Theoretical studies of photo‐oxidative cleavage reactions of nitrogen‐activated C ? C double bonds of enamines, indoles, and tryptamines (1981) (5)
- Ab Initio Molecular Orbital Study on Thermal and Photochemical Reactions of 3-Furyl, 3-Pyrryl, and 3-Thienyl Fulgies (2000) (5)
- Locality and nonlocality of electronic structures of molecular systems: Toward QM/MM and QM/QM approaches (2012) (5)
- Theoretical study on rotational barriers of 1,3-dipoles and mechanisms of 1,3-dipolar reactions (1997) (5)
- Theoretical studies of magnetic interaction in π-radical thiol and Gold hybrid systems (2005) (5)
- Exciton dynamics in nanostar dendritic systems using a quantum master equation approach: core monomer effects and possibility of energy transport control (2005) (5)
- Theoretical studies on magnetic behavior in clusters by the genetic algorithms (2000) (4)
- THEORETICAL STUDIES OF DIRECT EXCHANGE COUPLINGS BETWEEN TRANSITION METAL IONS II. TETRANUCLEAR TRANSITION METAL SYSTEMS (1996) (4)
- Nonadiabatic Treatment of Molecular Systems by the Wavepackets Method (1996) (4)
- Theoretical Studies of Magnetic Interactions in P-Cyanophenyl Nitronyl Nitroxide Crystal (1997) (4)
- Theoretical Studies on Network Systems with Interspin Interactions by Using the Genetic Algorithm (2000) (4)
- Theoretical Studies of CT Ferromagnets and Ferrimagnets: Metallocentum-Tcne Complexes (1992) (4)
- A Universal MO-VB Approach to Electron and Spin Correlations in Copper-Oxide Clusters: Néel Order, Spin Fluctuation and High-Tc Superconductivity (1988) (4)
- Theoretical Studies on Magnetic Interaction of Di-μ-oxo Bridged Manganese Dimers (2000) (4)
- Utility of Chemical Indices for Transition Structures of Pericyclic Reactions: Case Study of the Cope Rearrangement (2003) (4)
- Theoretical studies of magnetic interaction of organic π-radicals on gold cluster surface (2007) (4)
- Preparation and properties of agglomerates containing Fe4S4 groups cross-linked by meta- or para-benzenedithiolate ligands (1988) (4)
- Search for the ground states of Ising spin clusters by using the genetic algorithms (2005) (4)
- Casscf Calculations for Neutral and Anion Radical States of Several π-Conjugated Bis-Methylene Systems (1997) (4)
- Theory of chemical bonds in metalloenzymes XXIV electronic and spin structures of FeMoco and Fe-S clusters by classical and quantum computing (2020) (4)
- Monte Carlo Wave Function (MCWF) approach to dissipative quantum systems interacting with a single‐mode quantized field (2003) (4)
- Active reaction subsystem CI studies of peroxy free radicals aminoperoxy radical (H2NO2) (1980) (4)
- Orientation Dependence of the Electronic Coupling in the Energy Transfer Reaction CF3H + Ar(3P) .fwdarw. CF3* + Ar + H (1995) (4)
- Theoretical Study on the Magnetic Interaction for Manganese Oxides (2002) (4)
- Geometric, electronic and spin structures of the CaMn4O5 catalyst for water oxidation in oxygen-evolving photosystem II. Interplay between experiments and theoretical computations (2022) (4)
- Theoretical Studies of Direct Exchange Couplings Between Transition Metal Ions I. Naked Binuclear Chromium(II) and Molybdenum (II) Systems (1996) (4)
- Theoretical studies on the structural and magnetic property of arginase active site (2011) (3)
- Possibilities of magnetic modifications of DNA wires, sheets and related materials (2005) (3)
- Superconductivity in Two-Band Model by Renormalization Group Approach (2003) (3)
- Approximate Spin Projection for Geometry Optimization of Biradical Systems: Case Studies of Through-Space and Through-Bond Systems (2012) (3)
- Density Functional Study of Manganese Complexes: Protonation Effects on Geometry and Magnetism (2012) (3)
- Electronic Configuration Analysis of Molecular Deformations (1976) (3)
- Theoretical studies of d–d magnetic interaction in organic superconductors (2007) (3)
- Theoretical Studies of the Pressure Effects for β-Phase of p-NPNN (1999) (3)
- Comparison of Effective Exchange Integrals of H-H and H-He-H Chains vs. Single Molecules: A Theoretical Study (2020) (3)
- DFT study for the heterojunction effect in the precious metal clusters (2008) (3)
- Theoretical studies of d–d and d–π–d magnetic interactions in (EDT-TTFVO)2FeBr4 crystals (2011) (3)
- Theoretical studies on effective exchange integrals using spin correlation function analysis and magnetic effective density functional (MEDF) method (2004) (3)
- Magic Angle Spinning 1H-NMR Study of the Spin Density Distribution of Pyridyl Nitronyl Nitroxides in the Crystalline Phase (1999) (3)
- Theoretical study on pure organomagnetic conductors with model clusters (2003) (3)
- Elucidation of a multiple S3 intermediates model for water oxidation in the oxygen evolving complex of photosystem II. Calcium-assisted concerted O-O bond formation (2022) (3)
- Dynamics of Magnetization for a System (S=3) with Strong Uniaxial Magnetocrystalline Anisotropy (1999) (3)
- Spin‐optimized resonating Hartree‐Fock configuration interaction (2007) (3)
- Theoretical studies of radical spin arrangements in the cavity of nano-porous complexes (2007) (3)
- Ab initio study for static hyperpolarizabilities of several donor-π-acceptor molecules (2003) (3)
- Magnetic Behavior of Polymers Containing Paramagnetic Metalloporphyrins (1995) (3)
- Linear response function of the Mayer bond order: an indicator to describe intrinsic chemical reactivity of molecules (2015) (3)
- Theoretical Study of the Change in the Magnetism and Conductivity of Diethylspirobiphenalenyl (2007) (3)
- π-conjugated polyradicals with poly(phenylene-vinylene) skeleton and their through-bond and long-range interaction (1995) (3)
- Theoretical study of magnetic interaction between C60 anion radicals (2009) (3)
- A resonating broken-symmetry CI study of cationic states of phenalenyl dimeric compounds (2009) (3)
- Theoretical calculations of the pressure effect for the β-phase of p-NPNN (2009) (3)
- Theoretical studies on contributions of SOMO–SOMO and other couplings to the magnetic interaction in radical clusters (2003) (3)
- CALCULATION OF MAGNETIZATION BY PATH INTEGRAL METHOD I (1996) (3)
- Theoretical studies of the effect of orientation of ligands and spin contamination error on the chemical bonding in the FeO2 core in oxymyoglobin (2010) (3)
- Ab Initio Crystal Orbital Study of Ferromagnetic Interactions of Spins in Polymer Comprising Phenylenevinylene (1999) (3)
- MANY-ELECTRON-WAVEPACKETS METHOD (1996) (3)
- Theoretical Studies on the Electronic States of Hole-Doped Copper Oxides (2002) (3)
- Synthesis, Crystal Structure and Magnetic Properties of Dimethylthiotetrathiafulvalenoquinone-1,3-dithiolemethide/CuBr42– Salt Incorporating Neutral Copper Bromide Arrays (2003) (3)
- Relative energies among proton-shifted S2 isomers in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Proton transfer coupled spin transitions of the CaMn4Ox cluster in OEC of PSII (2022) (3)
- Variable Magnetism of Layer-Structured Compounds Cu2(OD)3X with Exchangeable Anion X: Magnetic Local Structure and Magnetic Interactions Determined by Solid-State High-Resolution Deuterium NMR (2000) (3)
- Plasma-based nitrogen implantation of chrome-plated steel (2001) (3)
- Third-order nonlinear optical properties of dendritic molecular aggregates: Effects of fractal architecture (2001) (3)
- Theoretical Studies with π-R• Cluster Models for Pure Organomagnetic Conductors (2002) (3)
- Theoretical analysis of magnetic parameters between donors in BEDT-TTF, BETS, TMTTF and TMTSF crystals (2003) (3)
- One- and two-exciton migration dynamics of a dendritic molecular aggregate (2003) (3)
- Theoretical studies of second hyperpolarizability by path integral method: Effects of external magnetic field (1997) (3)
- Theoretical Studies of one Dimensional Tetranuclear Transition Metal Systems and their Clusters (1997) (3)
- Theoretical study on the structural dependency of the exciton migration of a denritic molecular aggregate (2003) (3)
- Hybrid density-functional theory studies on stable polycarbenes (2003) (3)
- Molecular Simulations of Argon, Nitrogen, and Hydrogen Adsorption in Microporous Complexes (2000) (3)
- Theoretical study on second hyperpolarizability of copper dimer (1999) (2)
- A quantum chemical study of magnetic interactions in phenazine derivatives for chemical or photo-induced organic magnets (2005) (2)
- Hyperpolarizabilities of one-dimensional systems I (1997) (2)
- Third-Order Nonlinear Optical Properties of π-Conjugated Systems Involving Sulfur Atoms: A Proposal of Multi-Property Materials Combining Conductivity and Unique Third-Order Nonlinearity (1999) (2)
- Numerical Coupled Liouville Approach: Application to Second Hyperpolarizability of Molecular Aggregate (1999) (2)
- A three states model for hydrogen abstraction reactions with the cytochrome P450 compound I is revisited. Isolobal and isospin analogy among Fe(IV)=O, O = O and O (2021) (2)
- Theoretical calculations of magnetic properties of the α-, β-, γ- and δ-phases of p-NPNN (2009) (2)
- Synthesis and Characterization of Phenalenyl Cations, Radicals, and Anions Having Donor and Acceptor Substituents: Three Redox States of Modified Odd Alternant Systems. (1990) (2)
- Theoretical Studies of Intra- and Inter- Magnetic Interactions in TMAO(1,3,5,7 - Tetramethyl - 2, 6- Diazaadamantane N, N′ - Dioxyl) (1999) (2)
- Wavepacket dynamics in the full reaction of CF3H + Ar(3P) → CF3∗ + H + Ar: quantum interference for the H-end orientation (1997) (2)
- A GSO–HDFT study of noncollinear spin structures of [2Fe–2S] cluster (2007) (2)
- Theoretical studies on the electronic structure of the synthetic complex of soluble methanemonooxygenase intermediate Q (2011) (2)
- THEORETICAL STUDY ON THE SECOND HYPERPOLARIZABILITY (γ) OF A HOMOGENEOUS MOLECULE IN THE BOND DISSOCIATION PROCESS: ENHANCEMENT OF γ IN THE INTERMEDIATE CORRELATION REGIME (2004) (2)
- Numerical Coupled Liouville Approach : Application to Nonperturbative Second Hyperpolarizability of a Molecular Aggregate (1998) (2)
- Roles of the Flexible Primary Coordination Sphere of the Mn4CaOx Cluster: What Are the Immediate Decay Products of the S3 State? (2022) (2)
- Solid state high resolution nmr studies of electron spin densities in charge-transfer complex-based organic ferromagnets* (1999) (2)
- Thermochromism and Dynamics of Organometallic Conjugated Systems: Zirconocene Complex of 1,4-Diphenyl-1,3-butadiene (1997) (2)
- Exciton Migration Dynamics of D58-like Dendritic Molecular Aggregate (2001) (2)
- Quantum Phase Dynamics of Interaction between Photon Field and Magnetic System: Effects of Magnetic Quantum Tunnelling (1999) (2)
- Theoretical Studies of Spin Populations on Nitronyl Nitroxide, Phenyl Nitronyl Nitroxide and P-NPNN (1995) (2)
- Theoretical Studies on Nonlinear Optical Properties of Organometallic Conjugated Systems I: Static Third-Order Hyperpolarizabilities of First- Transition-Metal and Metal-Methylene Cations (1996) (2)
- Theoretical studies on hydrogen bonding interactions and electronic polarizations in the clusters of 3,9-dinitro-5a,6,11a,12-tetrahydro[1,4]benzoxazino[3,2-b][1,4]benzoxazine (1994) (2)
- Generalized Spin Orbital Density Functional Study of Multicenter Metal Systems (2002) (2)
- Theoretical determination of all the effective parameters in the BETS related crystals by HF and DFT methods (2003) (2)
- Polarizabilities and Hyperpolarizabilities of Dendritic Systems (2003) (2)
- Theoretical direct evaluation of inter-dimer J values in BETS salts (2005) (2)
- Theoretical study of electronic structures of one-dimensional magnetic clusters composed of doublet lithium and copper atoms (1998) (2)
- Preparation and characterization of macroporous polystyrene resins containing ethynyl groups and transition metal acetylide complexes (1987) (2)
- Nearsightedness-related indices of finite systems based on linear response function: one-dimensional cases (2015) (2)
- Quantum-phase dynamics of molecular systems interacting with a two-mode squeezed vacuum field: Detuning effects (2004) (2)
- Instability In Chemical Bonds: Uno Cascc, Resonating Ucc And Approximately Projected Ucc Methods To Quasi-Degenerate Electronic Systems (2010) (2)
- Polarizabilities of molecular clusters : Linear dimer models composed of H2NO (1999) (2)
- Multiband Superconductivity (2)
- Magnetic hyperfine interaction of Br in Ni (1999) (2)
- A CLASSIFICATION OF THE THIRD-ORDER ORGANIC NONLINEAR OPTICAL SYSTEMS AND PROPOSAL OF NEW-TYPE SYSTEMS (1991) (2)
- Theoretical Study and Comparison with Experiments for Atacamite, Cu2Cl(Oh)3 (1997) (2)
- Development of broken-symmetry (BS) methods in chemical reactions. A theoretical view of water oxidation in photosystem II and related systems (2020) (2)
- UNO(ULO) active space for multireference calculations on classical and quantum computers. Revisit to the iron-sulfur complexes (2020) (1)
- Suprazeolite Microporous Materials of Metal Carboxylates (2002) (1)
- CHARGE-TRANSFER-INDUCED LUMINESCENCE (CTIL) MECHANISMS OF CHEMI- AND BIOLUMINESCENCE REACTIONS (2008) (1)
- Multireference Density Functional Study of Atomic and Molecular Magnetic Systems (2008) (1)
- Theoretical study on polarizability of ethylene by path integral method (1999) (1)
- ELECTRONIC AND GEOMETRICAL STRUCTURES OF ETHYLENE PEROXY CATION AND ANION RADICALS: MECHANISMS OF OXYGENATION REACTIONS VIA ELECTRON TRANSFERS (1984) (1)
- Quantum-Phase and Information-Entropy Dynamics of Dimers Interacting with a Single-Mode Coherent Field: The Difference between One- and Two-Exciton Models (2001) (1)
- Theoretical Calculations of the Characteristics of Precious Metal Clusters (2008) (1)
- Magnetic properties of polymers containing paramagnetic metalloporphyrins in their main chain (1997) (1)
- Magnetic Properties Of Basic Copper(?) Formates (1996) (1)
- AN AB INITIO APPROACH TO MOLECULAR MAGNETOCHEMISTY (1991) (1)
- Ab initio DFT study of magneto-structural correlation of dinuclear mixed-valence Mn complexes (2013) (1)
- Theoretical studies on electronic states of Rh-C60 (2003) (1)
- Numerical Coupled Liouville Approach: Dependence of Polarizability on Field Intensity and the Size of Linear Molecular Aggregates (1998) (1)
- ELECTRONIC STRUCTURE OF DINITROGEN PENTAOXIDE (1977) (1)
- Linear Response Functions of Densities and Spin Densities for Systematic Modeling of the QM/MM Approach for Mono- and Poly-Nuclear Transition Metal Systems (2019) (1)
- Mechanism of Water Oxidation in Photosynthesis Elucidated by Interplay Between Experiment and Theory (2021) (1)
- Theoretical studies of third hyperpolarizabilities for .PI.-conjugated organic systems with intra- and inter-molecular charge-transfer effects. (1990) (1)
- Magnetic interactions of organic nitroxyl radical and biradical (1997) (1)
- N-bands Hubbard models for doped transition metal oxides. Cooperation of charge and spin fluctuations for the high-Tc superconductivity (1989) (1)
- Dynamic, Electronic and Magnetic Properties of Metal-ligand and Metal-metal Interaction Systems Studied by Solid-state High-resolution Multinuclear NMR (2002) (1)
- Quantum Spin Dynamics by Path Integral Centroid Molecular Dynamics Method (2000) (1)
- Electrons in Specific Molecular Systems (1998) (1)
- On dipole interaction among constituent ions of KDP in ferroelectric low temperature region (1995) (1)
- Theoretical studies on electronic structure and magnetic properties of mixed-valence uteroferrin active site (2011) (1)
- Theoretical studies of magnetization by ab initio path integral method (1999) (1)
- Exciton Condensate in Model Dendrimers (2000) (1)
- dπ-pπ Interaction Between Transition Metals and Ancillary Ligands in Polymerization Catalysis (2002) (1)
- Theoretical Studies of Magnetic Interactions in 3′, 5′-Dihydroxyphenyl Nitronyl Nitroxide Crystal (1999) (1)
- Numerical coupled Liouville approach: the dependence of the second hyperpolarizability on field intensity and the size of linear molecular aggregates (1998) (1)
- Metal-hydrogen Bond Conjugated Systems (2002) (1)
- Numerical coupled Liouville approach: dependence of population differences between excited and ground states on field intensity and size of molecular aggregates (1998) (1)
- Theoretical Studies on π- d Magnetic Interactions Between BETS Donor and Transition Metal Halides in κ-BETS 2 MX 4 Crystals (2002) (1)
- How to determine boundaries for QM/MM calculations: A guideline based on linear response function for glutathione (2013) (1)
- Theoretical Studies on Magnetic Couplings of M-π Conjugated Systems via Pyrimidine Coupler (2002) (1)
- Ab initio GSO-DFT study of spin-frustrated transition metal systems (2005) (1)
- Second hyperpolarizability (gamma) of singlet diradical system: dependence of gamma on the diradical character. (2005) (1)
- Quantum-phase dynamics of two-component Bose–Einstein condensates: Collapse–revival of macroscopic superposition states (2005) (1)
- Theoretical studies of electrostatic effect of protein environment on electronic structures and chemical indices of the active site of oxygenated and deoxygenated hemerythrin (2013) (1)
- Theoretical study on the off-resonant polarizabilities of linear, square-lattice and dendritic molecular aggregates (2001) (1)
- UNO DMRG CASCI calculations of effective exchange integrals for m-phenylene-bis-methylene spin clusters (2017) (1)
- Theoretical study on the near-resonant second hyperpolarizability (γ) of a dendritic molecular aggregate : the spatial contribution of intermolecular-interaction and relaxation to γ (2001) (1)
- Second hyperpolarizability of trithiapentalene (1999) (1)
- Theoretical studies on the electronic states of electron-doped copper oxides (2003) (1)
- Theoretical Studies on the Second Hyperpolarizabilities of Trithiapentalene and Its Donor and Acceptor Disubstituted Species (1999) (1)
- Theoretical Studies on Magnetic Interactions of Aligned Tetrametal System by Using Hybrid Density Functional Method (2002) (1)
- Ab initio computations of zero-field splitting parameters and effective exchange integrals for single-molecule magnets (Mn12- and Mn11Cr-acetate clusters) (2017) (1)
- Remarkable enhancement of two-photon absorption in cation molecules (2003) (1)
- Theoretical studies on dissociation of metal–carbon bond in Cobalamin: Formulation and calculation (2005) (1)
- Ab initio Molecular Orbital Studies of Singlet Oxygen Reactions of Olefins, Enol Ethers, and Enamines. (1997) (0)
- Theoretical Study on Open-Shell Nonlinear Optical Systems (2004) (0)
- Development of approximate spin projection method and its application for elucidation of electronic structures, molecular structures and physical properties of polynuclear metal complexes (2018) (0)
- 24aYQ-6 Local magnetic structure due to inhomogeneity of interaction in S=1/2 antiferromagnetic chain (1999) (0)
- Fractional occupation number approaches for CAS (2,2) systems based on second‐order density (2005) (0)
- Numerical coupled Liouville approach: Quantum dynamics of linear molecular aggregates under intense electric fields (1998) (0)
- 3D1112 Reduction of side reaction due to mutations in P450 vitamin D3 hydroxylase : Free energy and quantum chemical calculations(3D Protein: Structure & Function 2,The 49th Annual Meeting of the Biophysical Society of Japan) (2011) (0)
- Ab initio Molecular Orbital Study of Nitrogen-Containing Polyenes with Donor-Acceptor Substituents: Dipole Moment and Static First Hyperpolarizability. (1993) (0)
- Exciton Migration Pathways in Dendritic Molecular Aggregates (2000) (0)
- Theoretical Calculations of Magnetic Interactions in Frustrated Antiferromagnetic Cluster (2006) (0)
- 2P257 Theoretical investigation on the conformation-charge relationship of the photosystem II oxygen evolving complex (PSII-OEC)(18B. Photobiology:Photosynthesis,Poster) (2014) (0)
- 3P-034 Hybrid DFT study on the electronic structure of active site of pweet potato purple acid phosphatase(The 46th Annual Meeting of the Biophysical Society of Japan) (2008) (0)
- THEORETICAL STUDY OF EXCITON EXCITON CORRELATION EFFECT ON EXCITON MIGRATION IN MOLECULAR AGGREGATE (2002) (0)
- MINDO/3 calculations of kinetic isotope effects in heterolysis of neopentyl alcohol. (1981) (0)
- Second hyperpolarizabilities of 1-center radicals (1999) (0)
- ORIENTATION DEPENDENCE OF THE ELECTRONIC COUPLING IN THE A, E SYMMETRY FOR CF_3H + Ar(^3P) → CF_3 + H + Ar REACTION (1995) (0)
- THEORETICAL STUDY OF EXCITON–EXCITON CORRELATION EFFECT ON EXCITON MIGRATION IN MOLECULAR AGGREGATE (2003) (0)
- Biological approaches to artificial photosynthesis, fundamental processes and theoretical approaches: general discussion. (2017) (0)
- A hybrid density-functional study of the one-dimensional ferromagnetic ordering of (BDTA)[Ni(mnt)2] (2006) (0)
- Theoretical Studies of D-d and D-p(ϖ) Conjugated Systems (2004) (0)
- Quantum phase dynamics : collapse and revival behavior in a two- and a three-state molecule systems interacting with an initially one-mode coherent field (1999) (0)
- Determination of the Hubbard model parameters by using the unrestricted Hartree–Fock solutions, and improvement of their energies (2005) (0)
- Chemical Indices of the Biomimetic Models of Oxyhemocyanin and Oxytyrosinase (2011) (0)
- First principle calculations of effective exchange integrals: Comparison between SR (BS) and MR computational results (2015) (0)
- A Universal MO-VB Approach to Electron and Spin Correlations in Copper-Oxide Clusters: Neel Order, Spin Fluctuation and High-T_c Superconductivity : Electrical Properties of Condensed Matter (1988) (0)
- Polarizabilities of Dendritic Molecular Aggregates: Contribution of Exciton Generation (2000) (0)
- Extended dπ-pπ Conjugation in Organometallic Complexes (2002) (0)
- The Reaction Mechanisms of O 2 Formation in Photosynthesis (2018) (0)
- 1SAA-03 QM/MM study on the photosystem II oxygen evolving complex at the S1 state(1SAA Molecular mechanism of light-driven water oxidation : photosystem II and artificial photosynthesis,Symposium,The 51th Annual Meeting of the Biophysical Society of Japan) (2013) (0)
- Strong binding of Ca2+ ion by intramolecularly hydrogen bonded carboxylate ligand (1997) (0)
- Detection of New Neutral Radicals: 2‐Phenyl‐ and 2‐p‐Methoxyphenyl‐3‐ oxophenalenoxyl Radicals. (1996) (0)
- Molecular Switching by dπ-pπ Interaction in Metal Centers of Metalloenzymes and Its Model Complexes (2002) (0)
- Theoretical study on the second hyperpolarizabilities of tetrathiafulvalene (TTF) and tetrathiapentalene (TTP) using highly correlated ab initio MO and the density functional theory methods (2006) (0)
- Preparation of New Nitrogen-Bridged Heterocycles. Part 22. A New Approach to the Synthesis of Thienoindolizine Derivatives. (1990) (0)
- Preparation of New Nitrogen-Bridged Heterocycles. Part 21. A Facile Synthesis of 2-Indolizinethiols Using New Protecting Groups. (1990) (0)
- Theoretical Study on Magnetic Interactions of Mn-π Conjugated System (2000) (0)
- Theoretical studies of host–guest interaction in the cavity of the nanoporous [Rh2bza4pyz]n crystal (2011) (0)
- Theoretical study on second hyperpolarizability of pyridinium cation-chrolide anion pair: Structre-NLO-correlation of the ion pair (2003) (0)
- Molecular Dynamics Simulation of Metal Oxides Including Ag (2002) (0)
- Theoretical Studies on Quantum Tunneling of Spins in Cluster of Clusters (2000) (0)
- Nearsightedness of Finite Homogeneous Model Systems (2015) (0)
- Quantum-phase and information-entropy dynamics of molecular dimers and trimers interacting with quantized fields (2001) (0)
- Magnetic properties of hetero polymetallic systems (1994) (0)
- MO-THEORETICAL CHARACTERIZATION OF ORGANIC REACTION MECHANISMS. VI. OUTER 3D ORBITAL PARTICIPATION IN THE REACTIONS OF SULFUR-CONTAINING COMPOUNDS (1976) (0)
- Structure and Dynamics of Manganese Oxide Clusters and Related Systems (2003) (0)
- Casci and Casscf Studies of Dinuclear Transition Metal Systems with Quadruple Metal-Metal Bonds (M=Cr(Ii), Mo(Ii)) (1997) (0)
- Damping wave packet approach: a calculation method of nonperturbative nonlinear optical susceptibilities including effects of nuclear motion at finite temperatures (1996) (0)
- Dimer Formation and Detection of Neutral Radical: 2,5-Dimethyl-6- oxophenalenoxyl Radical. (1996) (0)
- Vibrational frequency without spin contamination error - Approximately spin projected force constant - (2012) (0)
- Intermolecular-interaction effects on the quantum dynamics of dimers interacting with a two-mode squeezed vacuum field (2003) (0)
- Effect of Irradiation Atmospheres on the Film Growth of Iron Oxide on Si Substrate by Ion Beam Sputter Deposition Method (2020) (0)
- MCSCF-DFT based on an interacting reference system (2005) (0)
- Future Prospects: Possibilities of Molecular Soft Materials (2004) (0)
- THEORETICAL CONSIDERATIONS ON THE ROLES OF HYDROGEN BONDING IN THERMAL DECOMPOSITION OF PEROXIDES (2008) (0)
- Isolobal and isospin analogy between organic and inorganic open-shell molecules—Application to oxygenation reactions by active oxygen and oxy-radicals and water oxidation in the native and artificial photosynthesis (2021) (0)
- Field-induced Superconductivity (2002) (0)
- A spin density version of linear response function: Toward guidelines of QM/MM boundaries for reliable computations (2014) (0)
- Ab initio MO Studies of the Hole Delocalization in Copper Oxides and Related Species: Necessity of the Extended Hubbard Model : Electrical Properties of Condensed Matter (1988) (0)
- Theoretical Studies on Magnetic Properties of TCNQ Organic Crystals with Ab initio and DFT Methods (2002) (0)
- Theoretical Study on the Polarizabilities of Two-Dimensionally-Grown Dendritic Molecular Aggregates: The Artichitecture- and Size-Dependency (2001) (0)
- Theoretical Study on Quantum Dynamics of Bose System Interacting with Photon Field (2001) (0)
- Orientation Dependence of Transition Matrix Elements for Energy Transfer Reaction CF3H + Ar(3P) → CF3* + Ar + H (1994) (0)
- Computational Study of the Isomerizations and Fragmentations of the Singlet and Triplet CH2CH2NH Diradicals. (1990) (0)
- Theoretical Study on the Second Hyperpolarizabilities for Small Radical Systems (1999) (0)
- Theoretical design of organo-magnetic conducting crystal (2001) (0)
- Structural Dependence of Second Hyperpolarizability of Nanostar Dendritic Systems (2019) (0)
- Theoretical studies on effective parameters for ionic radical clusters: possibility of organic magnetic metals (2003) (0)
- NONLINEAR OPTICAL PROPERTIES OF SEVERAL π-CONJUGATED SYSTEMS INCLUDING NITROGEN ATOMS (2002) (0)
- MO‐Theoretical Elucidation of Spin Alignments in Organic Magnetic Crystals (2000) (0)
- Electronic Structure of the CaMn4O5 Cluster in the PSII System Refined to the 1.9 Å X-ray Resolution. Possible Mechanisms of Photosynthetic Water Splitting (2013) (0)
- Molecular Structure And Magnetic Characterization Of Structurally Reinforced Chiral Macrocyclic Poly- Amine-Based Dinuclear Copper(II) Complexes by x- and w- band ESR Spectroscopy and Squid Measurements (1996) (0)
- AB INITIO STUDY ON NONLINEAR OPTICAL PROPERTIES FOR SMALL DENDRITIC MOLECULES (2004) (0)
- Theoretical Studies on SDW and CDW States of Cu and Ag Oxides under the Periodic Boundary Condition (2002) (0)
- Photoinduced Reaction. Part 170. Ring-Selective Photorearrangement of Bithiazoles. (1987) (0)
- Derivation of dynamic electric and magnetic response properties based on the quasienergy derivative method (2006) (0)
- Mechanism of Nonlinear Optical Phenomena for π-Conjugated Systems (2002) (0)
- Third-order nonlinear optical responses of molecules in the intermediate and strong correlation regime: Variation of second hyperpolarizability in the bond dissociation (2004) (0)
- WAVE PACKET SIMULATION ON THE CAGE EFFECT IN THE FULL SCATTERING : CF3H+AR(3P)CF3*+H+AR (1996) (0)
- Estimation of Transfer Matrix of AgO System (2002) (0)
- Calculation of Magnetic Properties and Spectroscopic Parameters of Manganese Clusters with Density Functional Theory (2012) (0)
- Second Hyperpolarizabilities of Molecular Aggregates: Intermolecular Orbital-Interaction and Spin-Configuration Effects (2002) (0)
- Theoretical Studies on Hyperpolarizabelities of Nitroxide Species II. Second Hyperpolarizability of p-NPNN (1997) (0)
- Molecular design of ferromagnetic and ferrimagnetic inorganic polymers (1994) (0)
- Three Dimensional Wavepacket Simulation on the H Atom Scattering for the Full Reaction of CF3H + Ar (3P) CF3* + H + Ar (1997) (0)
- Rotational tunneling of methyl groups of Sc(CH3COO)3 and Sc(CD3COO)3 (1996) (0)
- Theoretical Evaluation of Hyperpolarizability of L-2-Pyrrolidone-5-carboxylic Acid (L-PCA) (1995) (0)
- Theoretical Study on the Second Hyperpolarizabilities of Diphenalenyl Radical Systems (2006) (0)
- Theoretical Study on Near-Resonant Third-Order Nonlinear Optical Properties (γ) of Dendritic Molecular Aggregates: Intermolecular-Interaction and Relaxation Effects on γ (2001) (0)
- Theoretical Study of Magnetism of Manganese Clusters (2014) (0)
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What Schools Are Affiliated With Kizashi Yamaguchi?
Kizashi Yamaguchi is affiliated with the following schools:
