Ab initio computations of effective exchange integrals for H–H, H–He–H and Mn2O2 complex: comparison of broken-symmetry approaches

Tomohisa Soda, Yasutaka Kitagawa, Taku Onishi, +5

Chemical Physics Letters

Inorganic ChemistryAb Initio ComputationsEngineeringPhysicsNatural Sciences +9

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

Isao Saito, Takashi Nakamura, Kazuhiko Nakatani, +3

Journal of the American Chemical Society

Dna DamageGeneticsDna AnalysisAltmetric Attention ScoreMolecular Biology +17

Experimental and Theoretical Studies on the Selectivity of GGG Triplets toward One-Electron Oxidation in B-Form DNA

Yasunori Yoshioka, Yasutaka Kitagawa, Yu Takano, +3

Journal of the American Chemical Society

Theoretical studies on effective spin interactions, spin alignments and macroscopic spin tunneling in polynuclear manganese and related complexes and their mesoscopic clusters

Hirotaka Nagao, Masamichi Nishino, Yasuteru Shigeta, +5

Coordination Chemistry Reviews

MagnetismSpintronicsEngineeringSpin AlignmentsPhysics +9

Theoretical Approaches to Direct Exchange Couplings between Divalent Chromium Ions in Naked Dimers, Tetramers, and Clusters

Masamichi Nishino, Syusuke Yamanaka, Yasunori Yoshioka, +1

The Journal of Physical Chemistry A

Naked DimersNaked CrEngineeringTheoretical Inorganic ChemistryComputational Chemistry +15

Density functional study of intramolecular ferromagnetic interaction through <i>m</i>-phenylene coupling unit (I): UBLYP, UB3LYP, and UHF calculations

Masaki Mitani, Hiroki Mori, Yu Takano, +3

The Journal of Chemical Physics

Magnetic PropertiesEngineeringOrganic High-spin DendrimersMagnetic ResonanceOrganic Chemistry +24

Extended Hartree-Fock (EHF) theory in chemical reactions

Kizashi Yamaguchi, Yasunori Yoshioka, Tsutomu Takatsuka, +1

Theoretical Chemistry Accounts

EngineeringPhysicsNatural SciencesChemical ReactionsAtomic Physics +6

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

Tôru Saitô, Shusuke Yamanaka, K. Kanda, +11

International Journal of Quantum Chemistry

EngineeringElectron Release PathwaysProton-coupled Electron Transferå X‐rayComputational Chemistry +17

Symmetry and broken symmetries in molecular orbital descriptions of unstable molecules II. Alignment, flustration and tunneling of spins in mesoscopic molecular magnets

Kizashi Yamaguchi, Shusuke Yamanaka, Masamichi Nishino, +4

Theoretical Chemistry Accounts

Molecular MagnetismMagnetismSpintronicsSpin DynamicEngineering +10

Theoretical Studies of Magnetic Interactions in Mn(II)(hfac)₂{di(4-pyridyl)phenylcarbene} and Cu(II)(hfac)₂{di(4-pyridyl)phenylcarbene}

Yu Takano, Yasutaka Kitagawa, Taku Onishi, +4

Journal of the American Chemical Society

Magnetic PropertiesEngineeringMagnetic ResonanceTransition Metal IonChemistry +19