T. Kawakami

发表

DFT Calculations of the Heterojunction Effect for Precious Metal Cluster Catalysts

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

DFT calculations for the heterojunction effect between metal clusters and the stabilizer molecules

Y. Kitagawa, M. Okumura, T. Kawakami, 2010 .

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 .

DFT study for the heterojunction effect in the precious metal clusters

Y. Kitagawa, M. Kinoshita, M. Okumura, 2008 .

Theoretical investigation of the hetero-junction effect in PVP-stabilized Au13 clusters. The role of PVP in their catalytic activities

Y. Kitagawa, M. Haruta, M. Okumura, 2008 .

Theoretical and Experimental Studies of a Charge-Transfer Mechanism for Biomimetic Oxygenations of Phenol and Indol Derivatives

S. Yamada, K. Yamaguchi, T. Kawakami, 1996 .

Experimental realization of Lieb-Mattis plateau in a quantum spin chain

T. Kawakami, Y. Kono, N. Uemoto, 2020, Scientific Reports.

Automated Exploration of Free Energy Landscapes Based on Umbrella Integration

M. Okumura, S. Yamanaka, T. Kawakami, 2018, International journal of molecular sciences.

Free energy reaction root mapping of alanine tripeptide in water

J. Kästner, M. Okumura, S. Yamanaka, 2018, Molecular Physics.

Theoretical investigation of the magnetic interactions of Ni9 complexes.

Y. Kitagawa, M. Okumura, S. Yamanaka, 2008, The journal of physical chemistry. A.

Theoretical studies of spin density populations on nitroxide and nitronylnitroxide derivatives

S. Yamada, M. Nakano, K. Yamaguchi, 1995 .

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 .

Theory of chemical bonds in metalloenzymes XXIII fundamental principles for the photo-induced water oxidation in oxygen evolving complex of photosystem II

S. Yamanaka, T. Kawakami, M. Shoji, 2020 .

Instability In Chemical Bonds: Uno Cascc, Resonating Ucc And Approximately Projected Ucc Methods To Quasi-Degenerate Electronic Systems

Haruki Nakamura, Y. Yonezawa, Y. Kitagawa, 2010 .

Extended Hartree—Fock (EHF) theory of chemical reactions VI: hybrid DFT and post-Hartree—Fock approaches for concerted and non-concerted transition structures of the Diels—Alder reaction

K. Houk, Y. Kitagawa, Y. Takano, 2002 .

Clarification of the Relationship between the Magnetic and Conductive Properties of Infinite Chains in Trioxotriangulene Radical Crystals by Spin‐Projected DFT/Plane‐Wave Calculations

M. Okumura, Shingo Tanaka, K. Yamaguchi, 2020, Advanced Theory and Simulations.

QM/MM study of hydrolysis of arginine catalysed by arginase

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

Ab initio computations of zero-field splitting parameters and effective exchange integrals for single-molecule magnets (Mn12- and Mn11Cr-acetate clusters)

M. Okumura, T. Nakajima, S. Yamanaka, 2017 .

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

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

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

T. Nakajima, K. Yamaguchi, T. Kawakami, 2022, Chemical Physics Letters.

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.

M. Okumura, T. Nakajima, S. Yamanaka, 2019, Physiologia plantarum.

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

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

UNO(ULO) active space for multireference calculations on classical and quantum computers. Revisit to the iron-sulfur complexes

M. Okumura, S. Yamanaka, K. Yamaguchi, 2020 .

Theory of chemical bonds in metalloenzymes XXIV electronic and spin structures of FeMoco and Fe-S clusters by classical and quantum computing

M. Okumura, S. Yamanaka, K. Yamaguchi, 2020 .

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 structure and effective exchange integral (Jab) of an active site in oxyhemocyanin (oxyHc) by using approximately spin-projected geometry optimization (AP-opt) method

Y. Kitagawa, M. Okumura, M. Ito, 2008 .

Magnetic effective density functional studies on electronic states of Cr2(pyphos)4 and Pt2Cr2(pyphos)4(CH3)4

Y. Kitagawa, K. Yamaguchi, T. Kawakami, 2003 .

Instability of a system and its estimation in terms of the hybrid density functional theory method: a magnetic effective density functional (MEDF) approach

Y. Kitagawa, K. Yamaguchi, T. Kawakami, 2002 .

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)

Y. Kitagawa, Y. Takano, K. Yamaguchi, 2002 .

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 .

Ab initio density functional approach for noncollinear molecular magnetism of multicenter metal clusters

T. Takada, S. Yamanaka, K. Yamaguchi, 2004 .

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 .

Photocatalytic Hydrogen Production from Water Using Heterogeneous Two-dimensional Rhodium Coordination Polymer [Rh2(p-BDC)2]n

Y. Kitagawa, M. Okumura, Y. Kataoka, 2010 .

Geometric, electronic and spin structures of the CaMn4O5 catalyst for water oxidation in oxygen-evolving photosystem II. Interplay between experiments and theoretical computations

Jian-Ren Shen, K. Yamaguchi, T. Kawakami, 2022, Coordination Chemistry Reviews.

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

T. Nakajima, K. Yamaguchi, T. Kawakami, 2022, Chemical Physics Letters.

Relative stability among intermediate structures in S2 state of CaMn4O5 cluster in PSII by using hybrid-DFT and DLPNO-CC methods and evaluation of magnetic interactions between Mn ions

M. Okumura, T. Nakajima, S. Yamanaka, 2021 .

Domain-based local pair natural orbital CCSD(T) calculations of fourteen different S2 intermediates for water oxidation in the Kok cycle of OEC of PSII. Re-visit to one LS-two HS model for the S2 state

M. Okumura, T. Nakajima, K. Yamaguchi, 2019, Chemical Physics Letters.

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 .

Symmetry and broken-symmetry in molecular orbital descriptions of unstable molecules. 3. The nature of chemical bonds of spin frustrated systems.

S. Yamada, Y. Kitagawa, M. Okumura, 2009, The journal of physical chemistry. A.

DFT calculations of effective exchange integrals at the complete basis set limit on oxo-vanadium ring complex

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

Theory of chemical bonds in metalloenzymes - Manganese oxides clusters in the oxygen evolution center -

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

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 .

Comparison of Effective Exchange Integrals of H-H and H-He-H Chains vs. Single Molecules: A Theoretical Study

Y. Kitagawa, M. Okumura, Shingo Tanaka, 2020 .

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

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

II.2 Cuprate and other unconventional superconductors

Y. Kitagawa, S. Kruchinin, M. Okumura, 2007 .

Theoretical Calculations of Magnetic Interactions in Frustrated Antiferromagnetic Cluster

Y. Kitagawa, M. Okumura, S. Yamanaka, 2006 .

Theoretical studies on magnetic interaction in one‐dimensional spin chains of hydrogen atoms (Hn) and copper bromide (CunBrm)

Y. Kitagawa, T. Sugimoto, M. Okumura, 2004 .

Theoretical studies on effective exchange integrals using spin correlation function analysis and magnetic effective density functional (MEDF) method

Y. Kitagawa, M. Okumura, K. Yamaguchi, 2004 .

Hybrid DFT study of electronic structure on quasi-one-dimensional halogen-bridged binuclear metal complexes (MMX)

Y. Kitagawa, K. Yamaguchi, T. Kawakami, 2003 .

Theoretical study of the effective exchange interactions between nitroxides via hydrogen atoms

S. Takeda, K. Yamaguchi, T. Kawakami, 1996 .

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

K. Yamaguchi, T. Kawakami, M. Shoji, 2022, Chemical Physics Letters.

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

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

Spin correlation functions by generalized spin orbital density functional and multireference approaches

S. Yamada, T. Takada, K. Yamaguchi, 2003 .

Theoretical studies of strong direct magnetic interactions of 5-methyl-1,2,4-triazole nitronylnitroxide

Y. Kitagawa, K. Yamaguchi, T. Kawakami, 2001 .

Theoretical study of magnetic interaction between C60 anion radicals

S. Yamada, Y. Kitagawa, M. Okumura, 2009 .

Theoretical studies on electronic states of Rh-C60. Possibility of a room-temperature organic ferromagnet.

Y. Kitagawa, T. Kawakami, H. Nagao, 2004, Molecules.

No-overlap and orientation principle for ferromagnetic interactions between nitroxide groups

K. Yamaguchi, T. Kawakami, S. Yamanaka, 1995 .

Methodology for Analysing Surface-immobilised Diradical Character and Theoretical Investigation of Surface Effects

Y. Kitagawa, M. Okumura, Shingo Tanaka, 2022, Vacuum and Surface Science.

Theory of chemical bonds in metalloenzymes II: Hybrid-DFT studies in iron–sulfur clusters

Y. Kitagawa, M. Okumura, K. Yamaguchi, 2005 .

Theoretical studies on magnetic interactions between Ni(II) ions in urease

Y. Kitagawa, M. Okumura, K. Yamaguchi, 2005 .

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

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

Effective S = 2 antiferromagnetic spin chain in the salt ( o -MePy-V) FeCl 4

T. Kawakami, Y. Iwasaki, Y. Hosokoshi, 2018 .

Theoretical studies of molecule-based magnetic conductors

Y. Kitagawa, K. Yamaguchi, T. Kawakami, 2003 .

Spin-mediated superconductivity in cuprates, organic conductors and π–d conjugated systems

Y. Kitagawa, S. Takamizawa, K. Yamaguchi, 2002 .

Hybrid density-functional theory studies on stable polycarbenes

K. Yamaguchi, T. Kawakami, M. Shoji, 2003 .

A quantum chemical study of magnetic interactions in phenazine derivatives for chemical or photo-induced organic magnets

M. Okumura, K. Yamaguchi, T. Kawakami, 2005 .

Theoretical Study of the Change in the Magnetism and Conductivity of Diethylspirobiphenalenyl

Y. Kitagawa, M. Okumura, K. Yamaguchi, 2007 .

A hybrid density-functional study of the one-dimensional ferromagnetic ordering of (BDTA)[Ni(mnt)2]

K. Yamaguchi, T. Kawakami, T. Taniguchi, 2006 .

CASSCF and CASPT2 calculations of hole-doped polycarbenes. Possibilities of organic ferromagnetic conductors and metals

M. Okumura, K. Yamaguchi, T. Kawakami, 1995 .

Theoretical Calculation of Effective Exchange Integrals for One-and Two-Dimensional Poly(Phenylenemethylene) Systems. Possibilities of Organic Ferro-and Ferri-Magnetic Solids

S. Yamada, K. Yamaguchi, T. Kawakami, 1996 .

Theoretical studies on magnetic interactions in many types of organic donor salts: BEDT-TTF, BETS, TMTTF and TMTSF

Y. Kitagawa, K. Yamaguchi, T. Kawakami, 2003 .

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

Y. Kitagawa, Y. Takano, K. Yamaguchi, 2002 .

Theoretical investigation for the stability of the concave‐bound cyclopentadienyl iron complex of sumanene

S. Yamada, Y. Kitagawa, M. Okumura, 2013 .

Continuous optimization methods for ground-state searches of spin clusters

O. Takahashi, A. Oda, Y. Kitagawa, 2011 .

Theoretical Clarification of the Coexistence of Cl Effects on Au/TiO2: The Interaction between Au Clusters and the TiO2 Surface, and the Aggregation of Au Clusters on the TiO2 Surface

M. Okumura, S. Yamanaka, K. Tada, 2017 .

Theoretical Studies of D-d and D-p(ϖ) Conjugated Systems

K. Yamaguchi, T. Kawakami, Y. Yoshioka, 2004 .

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 .

Effective exchange integrals for open-shell species by density functional methods

Hidemi Nagao, Kizashi Yamaguchi, Takashi Kawakami, 1994 .

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 .

Ab Initio Molecular Orbital Studies of Singlet Oxygen Reactions of Olefins, Enol Ethers, and Enamines

Satoru Yamada, Kizashi Yamaguchi, Masamichi Nishino, 1996 .

Theory of chemical bonds in metalloenzymes I: Analytical and hybrid-DFT studies on oxo and hydroxo diiron cores

Y. Kitagawa, M. Okumura, K. Yamaguchi, 2004 .

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 .

Theoretical studies on magnetic interactions and charge-dope effects in one-dimensional Ni5 and Ni7 complexes

Y. Kitagawa, M. Okumura, K. Yamaguchi, 2005 .

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

K. Yamaguchi, T. Ishida, T. Kawakami, 2002 .

Theoretical studies on magnetic interactions of the metal dimers and their acetate complexes

Y. Kitagawa, K. Yamaguchi, T. Kawakami, 2001 .

Theoretical study of intra- and inter-chain magnetic interactions in [Ni(chxn)2Br]Br2

Y. Kitagawa, M. Okumura, K. Yamaguchi, 2011 .

Theory of chemical bonds in metalloenzymes VI: Manganese-oxo bonds in the photosynthesis II system

Y. Kitagawa, M. Okumura, K. Yamaguchi, 2007 .

Theoretical studies of spin arrangement of adsorbed organic radicals in metal-organic nanoporous cavity

Y. Kitagawa, S. Takamizawa, K. Yamaguchi, 2001 .

Molecular Simulations of Argon, Nitrogen, and Hydrogen Adsorption in Microporous Complexes

Y. Kitagawa, S. Takamizawa, K. Yamaguchi, 2000 .

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 .

Theoretical studies on electronic structures and magnetic interactions of K4[Pt2(pop)4X] · 2H2O (X = Cl, Br) complexes

S. Yamada, Y. Kitagawa, M. Okumura, 2009 .

Theoretical studies on relation among structures, electric structures and magnetic interactions in MMX complexes

Y. Kitagawa, M. Okumura, K. Yamaguchi, 2007 .

A general algorithm for calculation of Heisenberg exchange integrals J in multispin systems

Mitsutaka Okumura, Mitsuo Shoji, Kizashi Yamaguchi, 2006 .

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.

Theory of chemical bonds in metalloenzymes XIX: labile manganese oxygen bonds of the CaMn4O5 cluster in oxygen evolving complex of photosystem II

S. Yamada, Y. Kitagawa, M. Okumura, 2014 .

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

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

Ab Initio Size-Consistent Calculations of Effective Exchange Interactions in Mesoscopic Magnetic Clusters Composed of Triplet Methylenes and Quartet Nitrogen Atoms

Y. Takano, K. Yamaguchi, T. Kawakami, 1998 .

Field-induced quantum magnetism in the verdazyl-based charge-transfer salt [o−MePy−V−(p−Br)2]FeCl4

T. Sakakibara, S. Kittaka, T. Kawakami, 2018, Physical Review B.

Theoretical studies of electronic structures, magnetic properties and electron conductivities of one-dimensional Ni(n) (n = 3, 5, 7) complexes.

Y. Kitagawa, Y. Shigeta, M. Okumura, 2013, Dalton transactions.

Theoretical Investigation on the Optical Properties of Diphosphine-protected Au8 Cluster Complexes

Y. Kitagawa, M. Okumura, S. Yamanaka, 2014 .

Photophysical properties of mono- and di-nuclear platinum(II) complexes with the tridentate ligand 2-phenyl-6-(1H-pyrazol-3-yl)-pyridine: A DFT and TDDFT study

Y. Kitagawa, M. Okumura, Y. Kataoka, 2013 .

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.

Theoretical study of the magnetic interaction for M–O–M type metal oxides. Comparison of broken-symmetry approaches

Y. Kitagawa, Y. Takano, K. Yamaguchi, 2001 .

Proposed Mechanism of Ferromagnetic Interaction of Organic Ferromagnets: 4-(Arylmethyleneamino)-2,2,6,6-tetramethylpiperidin-1-oxyls and Related Compounds

M. Ishikawa, K. Yamaguchi, T. Ishida, 1996 .

A theoretical study of zero-field splitting of organic biradicals

Y. Kitagawa, M. Okumura, S. Yamanaka, 2005 .

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 .

Possibilities of molecular magnetic metals and high Tc superconductors in field effect transistor configurations

Y. Kitagawa, K. Yamaguchi, T. Kawakami, 2001 .

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

S. Yamanaka, K. Yamaguchi, T. Kawakami, 2021, Advances in Quantum Chemistry.

Theory of chemical bonds in metalloenzymes XXI. Possible mechanisms of water oxidation in oxygen evolving complex of photosystem II

S. Yamada, Michio Katouda, T. Nakajima, 2018 .

N‐band Hubbard models. III. Boson–fermion and interaction–boson models for high‐Tc superconductivity

S. Yamada, Y. Kitagawa, M. Nakano, 2006 .

Possibilities of magnetic modifications of DNA wires, sheets and related materials

M. Okumura, K. Yamaguchi, T. Kawakami, 2005 .

Possibilities of molecule‐based spintoronics of DNA wires, sheets, and related materials

Y. Kitagawa, M. Okumura, K. Yamaguchi, 2005 .

Theoretical determination of all the effective parameters in the BETS related crystals by HF and DFT methods

Y. Kitagawa, K. Yamaguchi, T. Kawakami, 2003 .

Gibbs Energy of Hydrogen Adsorption on Pt Surface by Machine Learning Potential and Metadynamics

H. Yoshida, M. Okumura, S. Yamanaka, 2021, Chemistry Letters.

Theoretical investigation on the magnetic interaction of the tetrathiafulvalene–nitronyl nitroxide stacking model: possibility of organic magnetic metals and magnetic superconductors

Y. Kitagawa, K. Yamaguchi, T. Kawakami, 2001 .

N‐bands Hubbard models. IV. Comparisons of electron‐ or hole‐doped quaternary oxypictides LaOMPn superconductors with cuprates

Y. Kitagawa, M. Okumura, K. Yamaguchi, 2008 .

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

Yasuyuki Nakanishi, Toru Matsui, Toru Saito, 2009 .

Theoretical studies on ferromagnetic behavior of [Cr(C5(CH3)5)2]+[TCNE]− and [Mn(C5(CH3)5)2]+[TCNQ]−

Y. Kitagawa, M. Okumura, S. Yamanaka, 2007 .

Density functional study of manganese dimer

T. Takada, T. Ukai, S. Yamanaka, 2007 .

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

S. Yamanaka, K. Yamaguchi, T. Kawakami, 2021 .

N‐band Hubbard models II: Cooperative mechanisms of electron–phonon, electron correlation, and many‐band effects toward high‐Tc superconductors

Y. Kitagawa, K. Yamaguchi, T. Kawakami, 2003 .

Development of broken-symmetry (BS) methods in chemical reactions. A theoretical view of water oxidation in photosystem II and related systems

T. Nakajima, S. Yamanaka, K. Yamaguchi, 2020 .

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 XVI. Oxygen activation by high-valent transition metal ions in native and artificial systems

S. Yamada, Y. Kitagawa, M. Okumura, 2013 .

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 .

Theoretical studies on dissociation of metal–carbon bond in Cobalamin: Formulation and calculation

Y. Kitagawa, M. Okumura, K. Yamaguchi, 2005 .

EHF theory of chemical reactions V. Nature of manganese–oxygen bonds by hybrid density functional theory (DFT) and coupled‐cluster (CC) methods

Y. Kitagawa, Y. Takano, K. Yamaguchi, 2001 .

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 .

Fine-Tuning of Magnetic Interactions in Organic Spin Ladders

T. Sakakibara, T. Ono, K. Okunishi, 2014, 1402.2743.

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 .

Theoretical studies on contributions of SOMO–SOMO and other couplings to the magnetic interaction in radical clusters

Y. Kitagawa, Y. Takano, K. Yamaguchi, 2003 .

Path integral method by means of generalized coherent states and its numerical approach to molecular systems. I. Ensemble average of total energy

Y. Shigeta, K. Yamaguchi, T. Kawakami, 1997 .

Diradical Characters of s-Indaceno[1,2,3-cd;5,6,7-c’d’]Diphenalene with and without Interaction with MgO(001)

Y. Kitagawa, M. Okumura, K. Tada, 2022, e-Journal of Surface Science and Nanotechnology.

Spin contamination errors on spin-polarized density functional theory/plane-wave calculations for crystals of one-dimensional materials

Y. Kitagawa, M. Okumura, Shingo Tanaka, 2019, Applied Physics Express.

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

K. Nakatani, M. Okumura, Michio Katouda, 2018, Chemical Physics Letters.

Theoretical studies on field‐induced superconductivity in molecular crystals

Y. Kitagawa, K. Yamaguchi, T. Kawakami, 2001 .

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 Approaches to Molecular Magnetism

T. Kawakami, S. Yamanaka, W. Mori, 1996 .

Theoretical calculations of the pressure effect for the β-phase of p-NPNN

Y. Kitagawa, M. Okumura, K. Yamaguchi, 2009 .

Theoretical Studies of the Pressure Effects for β-Phase of p-NPNN

A. Oda, M. Okumura, K. Yamaguchi, 1999 .

Theoretical Approaches to Molecular Magnetism II: No-Overlap and Orientation Principles for Ferromagnetic Interactions

S. Yamanaka, K. Yamaguchi, T. Kawakami, 1995 .

Theoretical Studies of Magnetic Interactions in 3′, 5′-Dihydroxyphenyl Nitronyl Nitroxide Crystal

A. Oda, S. Takeda, T. Sugawara, 1999 .

Theoretical studies of magnetic interactions in 2',5'-dihydroxyphenyl nitronyl nitroxide crystal

A. Oda, S. Takeda, T. Sugawara, 1997 .

Theoretical Studies of Spin Populations on Nitronyl Nitroxide, Phenyl Nitronyl Nitroxide and P-NPNN

S. Yamanaka, K. Yamaguchi, T. Kawakami, 1995 .

Theoretical Studies of Intra- and Inter- Magnetic Interactions in TMAO(1,3,5,7 - Tetramethyl - 2, 6- Diazaadamantane N, N′ - Dioxyl)

A. Oda, S. Takeda, K. Yamaguchi, 1999 .

Theoretical calculations of magnetic properties of the α-, β-, γ- and δ-phases of p-NPNN

Y. Kitagawa, M. Okumura, K. Yamaguchi, 2009 .

Exchange interactions in the genuine organic ferromagnet accompanying pressure-induced ferro- to antiferromagnetic transition

M. Okumura, K. Yamaguchi, T. Kawakami, 1999 .

Theoretical Studies of Magnetic Interactions in P-Cyanophenyl Nitronyl Nitroxide Crystal

A. Oda, S. Takeda, K. Yamaguchi, 1997 .

Theoretical Studies of the Ferromagnetic Inter-Molecular Interaction of P-Carboxylate Phenyl Nitronyl Nitroxide

A. Oda, K. Inoue, K. Yamaguchi, 1996 .

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

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

Magnetic interaction via β-hydrogen atoms in TEMPO derivatives

A. Oda, S. Takeda, K. Yamaguchi, 1997 .

Mechanism of Water Oxidation in Photosynthesis Elucidated by Interplay Between Experiment and Theory

S. Yamanaka, K. Yamaguchi, T. Kawakami, 2021, Photosynthesis: Molecular Approaches to Solar Energy Conversion.

Theoretical studies on ferrimagnetic behavior of TCNE and manganese porphyrin dimer

Y. Kitagawa, M. Okumura, K. Yamaguchi, 2005 .

Two-Dimensional Honeycomb Lattice Consisting of a New Organic Radical 2-Cl-6-F-V

A. Matsuo, T. Ono, T. Kawakami, 2013 .

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

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

Solid State 1H-Mas-Nmr and Spin Densities on Protons of the Organic Ferromagnetic Tempo Derivatives

S. Takeda, K. Yamaguchi, T. Ishida, 1997 .

DFT and DFT-D studies on molecular structure of double-decker phthalocyaninato-terbium(III) complex

Y. Kitagawa, S. Yamanaka, T. Kawakami, 2014 .

Estimation of spin contamination errors in DFT/plane-wave calculations of solid materials using approximate spin projection scheme

Y. Kitagawa, M. Okumura, Shingo Tanaka, 2021 .

Theoretical study of aerobic oxidation of alcohols over Au38 nanocluster by a two-step-modeling approach

M. Okumura, S. Yamanaka, T. Kawakami, 2019, Chemical Physics Letters.

Theoretical study of correlations between the coordination structures and catalytic activities in polymer‐stabilized au nanocluster catalysts

Hiroaki Koga, Takashi Kawakami, Shusuke Yamanaka, 2018, J. Comput. Chem..

Theoretical studies of magnetic interaction in π-radical thiol and Gold hybrid systems

Y. Kitagawa, M. Okumura, K. Yamaguchi, 2005 .

DFT calculations for chlorine elimination from chlorine-adsorbed gold clusters by hydrogen

Y. Kitagawa, M. Okumura, S. Yamanaka, 2013 .

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 .

6-Oxophenalenoxyl derivatives covalently linked to TTF moieties: synthesis, ESR/ENDOR measurements, and DFT calculations☆

Shinsuke Nishida, T. Takui, Y. Morita, 2001 .

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 of the effect of phosphate doping on the aggregation of Au atoms on an Al2O3 (0001) surface

Hiroaki Sakurai, M. Okumura, Shingo Tanaka, 2019, Applied Surface Science.

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 .

DFT calculations for aerobic oxidation of alcohols over neutral Au6 cluster

S. Yamada, Y. Kitagawa, M. Okumura, 2014 .

Theoretical Studies on Magnetic Interactions of Aligned Tetrametal Systems by Using Magnetic Effective Density Functional (MEDF) Method

Y. Kitagawa, K. Yamaguchi, T. Kawakami, 2002 .

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

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

Domain-based local pair natural orbital CCSD(T) calculations of strongly correlated electron systems: Examination of dynamic equilibrium models based on multiple intermediates in S1 state of photosystem II

M. Okumura, T. Nakajima, S. Yamanaka, 2020, Molecular Physics.

Domain-based local pair natural orbital CCSD(T) calculations of six different S1 structures of oxygen evolving complex of photosystem II. Proposal of multi-intermediate models for the S1 state

K. Nakatani, M. Okumura, T. Nakajima, 2019, Chemical Physics Letters.

Ab initio study of magnetic interactions of manganese-oxide clusters

Haruki Nakamura, Y. Kitagawa, M. Okumura, 2011 .

Quantum dynamic simulations for single molecular magnets using anisotropic spin models

Y. Kitagawa, M. Nakano, M. Okumura, 2009 .

Effects of halogens on interactions between a reduced TiO2 (110) surface and noble metal atoms: A DFT study

M. Okumura, S. Yamanaka, K. Tada, 2017 .

Theoretical studies of d–d and d–π–d magnetic interactions in (EDT-TTFVO)2FeBr4 crystals

M. Okumura, S. Yamanaka, K. Yamaguchi, 2011 .

Linear Response Functions of Densities and Spin Densities for Systematic Modeling of the QM/MM Approach for Mono- and Poly-Nuclear Transition Metal Systems

Colin K Kitakawa, M. Okumura, S. Yamanaka, 2019, Molecules.

Au Atom Diffusions on Reduced and Cl-Adsorbed Rutile TiO2(110) Surfaces: A DFT + U Study

M. Okumura, S. Yamanaka, K. Tada, 2018, e-Journal of Surface Science and Nanotechnology.

Ab initio DFT study of magneto-structural correlation of dinuclear mixed-valence Mn complexes

Haruki Nakamura, Y. Kitagawa, M. Okumura, 2013 .

Linear Response Functions of Densities and Spin Densities for Systematic Modeling of the QM/MM Approach for Mono- and Poly-Nuclear Transition Metal Systems

Colin K Kitakawa, M. Okumura, S. Yamanaka, 2019, Molecules.

Chemical bonding, less screening, and hund's rule revisited

Y. Kitagawa, M. Okumura, K. Yamaguchi, 2005 .

DFT studies of the characteristics of Pd−Pt core-shell clusters

Y. Kitagawa, M. Okumura, N. Toshima, 2008 .

Theoretical Investigation of Surface Oxidation of NiO/Au Core-Shell Catalyst

M. Okumura, S. Yamanaka, K. Tada, 2018, e-Journal of Surface Science and Nanotechnology.

UNO- and ULO-MRCC(Mk), AP-UCC and AP-UBD approaches to diradical systems

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

Systematic Comparisons between Broken Symmetry and Symmetry-Adapted Approaches to Transition States by Chemical Indices: A Case Study of the Diels−Alder Reactions†

K. Houk, Y. Kitagawa, Y. Takano, 2003 .

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

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

DFT calculations for Au adsorption onto a reduced TiO2 (110) surface with the coexistence of Cl

S. Yamada, Y. Kitagawa, M. Okumura, 2014 .

Theoretical investigation of CO oxidation over polyoxometalate-supported Au cluster catalyst

M. Okumura, S. Yamanaka, T. Kawakami, 2024, Journal of Catalysis.

Theoretical Investigation of the Heterojunction Effect on the Catalytic Activity and Selectivity of an Au@NiO Core–Shell Catalyst in Aerobic Oxidation

M. Okumura, S. Yamanaka, K. Tada, 2020 .