Toru Saito

发表

Reparameterization of PM6 Applied to Organic Diradical Molecules.

Y. Kitagawa, Y. Takano, Toru Saito, 2016, The journal of physical chemistry. A.

Theoretical investigation of the interaction between oxygen molecules and small Au clusters using approximately spin-projected geometry optimization (AP-opt) method

Y. Kitagawa, M. Okumura, Toru Saito, 2009 .

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

Sandeep Sharma, S. Yamada, M. Okumura, 2017 .

MkMRCC, APUCC and APUBD approaches to 1,n-didehydropolyene diradicals: the nature of through-bond exchange interactions

Y. Kitagawa, M. Okumura, Toru Saito, 2010 .

Theory of chemical bonds in metalloenzymes XI: Full geometry optimization and vibration analysis of porphyrin iron‐oxo species

Y. Kitagawa, M. Okumura, Toru Saito, 2008 .

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

Y. Kitagawa, J. Shimada, M. Okumura, 2009 .

Quantum mechanics/molecular mechanics study of oxygen binding in hemocyanin.

W. Thiel, Toru Saito, 2014, The journal of physical chemistry. B.

QM/MM study of hydrolysis of arginine catalysed by arginase

M. Okumura, Toru Saito, S. Yamanaka, 2015 .

UNO DMRG CASCI calculations of effective exchange integrals for m-phenylene-bis-methylene spin clusters

Sandeep Sharma, S. Yamada, Y. Takano, 2017 .

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

N. Kamiya, Jian-Ren Shen, Y. Umena, 2013 .

Electronic and Spin Structures of the CaMn4O5(H2O)4 Cluster in OEC of PSII Refined to 1.9 Å X-ray Resolution

Haruki Nakamura, N. Kamiya, Jian-Ren Shen, 2012 .

Theoretical studies on effects of hydrogen bonds attaching to cysteine ligands on 4Fe‐4S clusters

Y. Kitagawa, M. Okumura, Toru Saito, 2008 .

Theoretical studies on the structural and magnetic property of arginase active site

Y. Kitagawa, M. Okumura, Toru Saito, 2011 .

Theoretical studies of the effect of orientation of ligands and spin contamination error on the chemical bonding in the FeO2 core in oxymyoglobin

Y. Kitagawa, M. Okumura, Toru Saito, 2010 .

Transition state optimization based on approximate spin-projection (AP) method

Y. Kitagawa, M. Okumura, Toru Saito, 2009 .

Theoretical studies on the electronic structure of the synthetic complex of soluble methanemonooxygenase intermediate Q

Y. Kitagawa, M. Okumura, Toru Saito, 2011 .

Theory of chemical bonds in metalloenzymes. VII. Hybrid-density functional theory studies on the electronic structures of P450†

Y. Kitagawa, M. Okumura, Toru Saito, 2007 .

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

S. Yamada, Y. Kitagawa, M. Okumura, 2012 .

UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV)2O2(NHCHCO2)4: Scope and applicability of Heisenberg model

Sandeep Sharma, Takashi Kawakami, Takahito Nakajima, 2018, J. Comput. Chem..

Singlet–triplet energy gap for trimethylenemethane, oxyallyl diradical, and related species: single- and multireference computational results

S. Yamada, Y. Kitagawa, M. Okumura, 2011 .

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

M. Okumura, Toru Saito, Y. Kataoka, 2011 .

Singlet O2 Oxidation of the Radical Cation versus the Dehydrogenated Neutral Radical of 9-Methylguanine in a Watson-Crick Base Pair. Consequences of Structural Context.

Jianbo Liu, Toru Saito, May Myat Moe, 2022, The journal of physical chemistry. B.

Does B3LYP correctly describe magnetism of manganese complexes with various oxidation numbers and various structural motifs

Haruki Nakamura, M. Ehara, Y. Kitagawa, 2012 .

Broken-symmetry natural orbital (BSNO)–Mk-MRCC study on the exchange coupling in the binuclear copper(II) compounds

Y. Kitagawa, M. Okumura, Toru Saito, 2011 .

Instability in Chemical Bonds from Broken‐Symmetry Single‐Reference to Symmetry‐Adapted Multireference Approaches to Strongly Correlated Electron Systems

Y. Kitagawa, M. Okumura, Toru Saito, 2009 .

Estimation of effective exchange integral value of polyradical systems based on the band calculation

Y. Kitagawa, M. Okumura, Toru Saito, 2009 .

Theoretical studies on magnetic interactions between Cu(II) ions in hydroxypyridone nucleobases

Y. Kitagawa, Y. Shigeta, M. Okumura, 2009 .

Singlet O2 Reactions with Radical Cations of 8-Bromoguanine and 8-Bromoguanosine: Guided-Ion Beam Mass Spectrometric Measurements and Theoretical Treatments.

Jianbo Liu, Toru Saito, May Myat Moe, 2021, The journal of physical chemistry. A.

Theoretical study of magnetic interaction in pyrazole-bridged dinuclear Cu(II) complex

Y. Kitagawa, M. Nakano, Toru Saito, 2017 .

Computational Study of Catalytic Reaction of Quercetin 2,4-Dioxygenase.

M. Okumura, Toru Saito, S. Yamanaka, 2015, The journal of physical chemistry. B.

Calculation of Magnetic Properties and Spectroscopic Parameters of Manganese Clusters with Density Functional Theory

Y. Kitagawa, M. Okumura, Toru Saito, 2012 .

Quantitative assessment of reparameterized PM6 (rPM6) for hydrogen abstraction reactions

Y. Takano, Toru Saito, Hiroki Kambara, 2020 .

Approximately spin-projected geometry optimization method and its application to di-chromium systems

Y. Kitagawa, M. Okumura, M. Ito, 2007 .

Ruthenium-Catalyzed Oxidation of β-Lactams with Molecular Oxygen and Aldehydes.

Toru Saito, T. Naota, S. Murahashi, 1992 .

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

Y. Kitagawa, M. Okumura, Toru Saito, 2010 .

Singlet-Triplet Energy Gaps in Binuclear Copper Complexes and Organic Diradicals by Approximate Spin Projected Spin-unrestricted Coupled Cluster Method

Y. Takano, Toru Saito, 2019 .

Quantitative Assessment of rPM6 for Fluorine- and Chlorine-Containing Metal Complexes: Comparison with Experimental, First-Principles, and Other Semiempirical Results

Y. Takano, Toru Saito, M. Fujiwara, 2018, Molecules.

Density functional study of the magneto-structural correlations of manganese complexes, [Mn2O2Hn(salpn)2]+(2−n) (n = 0–2) from the viewpoint of the protonation modes of the bridging oxygen anions

M. Okumura, Toru Saito, K. Yamaguchi, 2017 .

Density Functional Study of Manganese Complexes: Protonation Effects on Geometry and Magnetism

M. Ehara, Y. Kitagawa, M. Okumura, 2012 .

Quantum mechanics study on synthetic model of copper-containing quercetin 2,4-dioxygenase

M. Okumura, Toru Saito, S. Yamanaka, 2017 .

Which hybrid GGA DFT is suitable for Cu2O2 systems if the spin contamination error is removed

Yasuyuki Nakanishi, Toru Matsui, Toru Saito, 2010 .

Osmium-catalyzed asymmetric dihydroxylation of olefins using chiral isoxazolidine ligands

T. Kawakami, Takao Saito, Toru Saito, 1992 .

Theoretical study of absorption spectrum of dirhodium tetracarboxylate complex [Rh2(CH3COO)4(H2O)2] in aqueous solution revisited

Y. Kitagawa, M. Okumura, Toru Saito, 2011 .

Assignments of the Mössbauer spectra of an inorganic [8Fe–7S] complex based on the first-principle calculations

Toru Saito, Ryo Takeda, Shusuke Yamanaka, 2007 .

Spin contamination error in optimized geometry of singlet carbene ((1)A1) by broken-symmetry method.

Yasuyuki Nakanishi, Toru Matsui, Toru Saito, 2009, The journal of physical chemistry. A.

Assessment of semi-empirical molecular orbital calculations for describing magnetic interactions

Y. Kitagawa, Y. Takano, M. Okumura, 2017 .

Approximate Spin Projection for Broken-Symmetry Method and Its Application

Y. Kitagawa, Toru Saito, K. Yamaguchi, 2018, Symmetry (Group Theory) and Mathematical Treatment in Chemistry.

Synthesis, Structure, and Electronic Properties of Octakis(μ3-sulfido)hexakis(triethylphosphine)hexatungsten as a Tungsten Analogue of the Molecular Model for Superconducting Chevrel Phases.

K. Unoura, A. Yoshikawa, Toru Saito, 1989 .

Symmetry and broken symmetry in molecular orbital description of unstable molecules IV: comparison between single- and multi-reference computational results for antiaromtic molecules

S. Yamada, Y. Kitagawa, M. Okumura, 2011 .

Potential energy curve for ring-opening reactions: comparison between broken-symmetry and multireference coupled cluster methods.

Y. Kitagawa, M. Okumura, Toru Saito, 2011, The journal of physical chemistry. A.

Theory of chemical bonds in metalloenzymes. XIV. Correspondence between magnetic coupling mode and radical coupling mechanism in hydroxylations with methane monooxygenase and related species

S. Yamada, Y. Kitagawa, M. Okumura, 2010 .

QM/MM Molecular Dynamics Simulations Revealed Catalytic Mechanism of Urease

Y. Takano, Toru Saito, 2022, The journal of physical chemistry. B.

Theoretical studies on chemical bonding between Cu(II) and oxygen molecule in type 3 copper proteins

Yasuyuki Nakanishi, Toru Matsui, Toru Saito, 2009 .

rPM6 parameters for phosphorous and sulphur-containing open-shell molecules

Y. Takano, Toru Saito, 2018 .

Approximately spin-projected Hessian for broken symmetry method and stretching frequencies of F2 and singlet O2

Y. Kitagawa, M. Okumura, Toru Saito, 2009 .

Theory of chemical bonds in metalloenzymes. XV. Local singlet and triplet diradical mechanisms for radical coupling reactions in the oxygen evolution complex

S. Yamada, Y. Kitagawa, M. Okumura, 2010 .

University of Birmingham Relativistic Coulomb excitation of neutron-rich 54,56,58Cr: On the pathway of magicity from N=40 to N=32

A. Görgen, E. Clement, Z. Podolyák, 2005 .

BS DFT and BS HDFT studies of CrCr sextuple bond from the viewpoint of electron correlation effects

Y. Kitagawa, M. Okumura, Toru Saito, 2009 .

Theoretical Study of Electronic Properties of Phenalenyl Radical and Zethrene Diradical Species: Possibility of Triplet Oxygen Adsorption onto Graphene Surface

Y. Kitagawa, M. Okumura, Toru Saito, 2015 .

Theoretical study on singlet oxygen adsorption onto surface of graphene-like aromatic hydrocarbon molecules

Y. Kitagawa, M. Okumura, Toru Saito, 2011 .

Theory of chemical bonds in metalloenzymes XIII: Singlet and triplet diradical mechanisms of hydroxylations with iron‐oxo species and P450 are revisited

Y. Kitagawa, J. Shimada, M. Okumura, 2009 .

Combination of approximate spin-projection and spin-restricted calculations based on ONIOM method for geometry optimization of large biradical systems

Y. Kitagawa, M. Okumura, Toru Saito, 2013 .

Approximate Spin Projection for Geometry Optimization of Biradical Systems: Case Studies of Through-Space and Through-Bond Systems

Y. Kitagawa, M. Okumura, Toru Saito, 2012 .

Development of approximately spin projected energy derivatives for biradical systems

Y. Kitagawa, M. Okumura, Toru Saito, 2010 .

Geometry optimization method based on approximate spin projection and its application to F2, CH2, CH2OO, and active site of urease

Y. Kitagawa, M. Okumura, M. Ito, 2007 .

Electron Conductivity in Modified Models of Artificial Metal-DNA Using Green's Function-Based Elastic Scattering Theory

Y. Kitagawa, Y. Shigeta, M. Okumura, 2011 .

Reinvestigation of the reaction of ethylene and singlet oxygen by the approximate spin projection method. Comparison with multireference coupled-cluster calculations.

Y. Kitagawa, M. Okumura, Toru Saito, 2010, The journal of physical chemistry. A.

Theoretical Studies on the Magnetic and Conductive Properties of Crystals Containing Open-Shell Trioxotriangulene Radicals

Y. Morita, M. Okumura, Toru Saito, 2016 .

Nearsightedness-related indices of finite systems based on linear response function: one-dimensional cases

Haruki Nakamura, M. Okumura, Toru Saito, 2015 .

Analytical gradients for density functional calculations with approximate spin projection.

W. Thiel, Toru Saito, 2012, The journal of physical chemistry. A.

Performance of the coupled cluster and DFT methods for through-space magnetic interactions of nitroxide dimer

M. Okumura, Toru Saito, K. Yamaguchi, 2012 .

A broken-symmetry study on the automerization of cyclobutadiene. Comparison with UNO- and DNO-MRCC methods

Y. Kitagawa, M. Okumura, Toru Saito, 2010 .

Multireference character of 1,3-dipolar cycloaddition of ozone with ethylene and acrylonitrile.

Y. Kitagawa, M. Okumura, Toru Saito, 2010, The journal of physical chemistry. A.

Theoretical Investigation for Heterojunction Effects in Polymer-stabilized Au Nanocluster Catalysis: Difference in Catalytic Activity between Au:PVP and Au:PAA

M. Okumura, Toru Saito, S. Yamanaka, 2016 .

Large-Scale Coronal and Solar-Wind Structures

S. Tsuneta, M. Ohyama, Toru Saito, 1994 .

Large-scale structure of the solar plasma corona: an analysis of YOHKOH SXT images

H. Hudson, S. Tsuneta, Toru Saito, 1993 .

Structure of the Soft X-Ray Corona and its Effect to the Earth Quadrupole Type and Sea Anemone Type

K. Shibata, Toru Saito, Tadatoshi Takahashi, 1994 .

A Bis(μ-oxido)dinickel(III) Complex with a Triplet Ground State.

Toru Saito, M. Nakano, T. Ohta, 2018, Angewandte Chemie.

Theoretical studies on magnetic interactions between Cu(II) ions in salen nucleobases

Y. Kitagawa, Y. Shigeta, M. Okumura, 2009 .

Unraveling Binding Mechanism and Stability of Urease Inhibitors: A QM/MM MD Study

Toru Saito, Y. Takano, Shunya Suenaga, 2023, Molecules.

Transition State Search Using rPM6: Iron- and Manganese-Catalyzed Oxidation Reactions as a Test Case

Y. Takano, Toru Saito, 2018, Bulletin of the Chemical Society of Japan.

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

Haruki Nakamura, N. Kamiya, Jian-Ren Shen, 2011 .

rPM6 Parameters for Manganese and Application to Transition State Search for Oxidation Reactions of Cyclohexene by Manganese(IV)-Oxo Species

Y. Takano, Toru Saito, 2017 .

MkMRCC, APUCC, APUBD calculations of didehydronated species: comparison among calculated through-bond effective exchange integrals for diradicals

Y. Kitagawa, M. Okumura, Toru Saito, 2010 .