77 results on '"Yamaguchi, Kizashi"'
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2. Theoretical and computational investigations of geometrical, electronic and spin structures of the CaMn 4 O X (X = 5, 6) cluster in the Kok cycle S i (i = 0–3) of oxygen evolving complex of photosystem II
3. UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV) 2 O 2 (NHCHCO 2 ) 4 : Scope and applicability of Heisenberg model
4. Understanding Two Different Structures in the Dark Stable State of the Oxygen-Evolving Complex of Photosystem II: Applicability of the Jahn-Teller Deformation Formula
5. Linear response function approach for the boundary problem of QM/MM methods
6. Theoretical studies of electrostatic effect of protein environment on electronic structures and chemical indices of the active site of oxygenated and deoxygenated hemerythrin
7. Theory of chemical bonds in metalloenzymes. XVII. Symmetry breaking in manganese cluster structures and chameleonic mechanisms for the OO bond formation of water splitting reaction
8. Theoretical studies on electronic structure and magnetic properties of mixed‐valence uteroferrin active site
9. Theory of chemical bonds in metalloenzymes. XV. Local singlet and triplet diradical mechanisms for radical coupling reactions in the oxygen evolution complex
10. Theory of chemical bonds in metalloenzymes. XIV. Correspondence between magnetic coupling mode and radical coupling mechanism in hydroxylations with methane monooxygenase and related species
11. UNO- and ULO-MRCC(Mk), AP-UCC and AP-UBD approaches to diradical systems
12. Sequence-dependent proton-transfer reaction in stacked GC pair III: The influence of proton transfer to conductivity
13. 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
14. Approximately spin-projected Hessian for broken symmetry method and stretching frequencies of F2and singlet O2
15. Theoretical studies on chemical bonding between Cu(II) and oxygen molecule in type 3 copper proteins
16. Estimation of effective exchange integral value of polyradical systems based on the band calculation
17. Theory of chemical bonds in metalloenzymes XIII: Singlet and triplet diradical mechanisms of hydroxylations with iron-oxo species and P450 are revisited
18. Multireference (MR) configuration interaction (CI) approach for quasidegenerate systems
19. BS DFT and BS HDFT studies of CrCr sextuple bond from the viewpoint of electron correlation effects
20. Theory of chemical bonds in metalloenzymes XI: Full geometry optimization and vibration analysis of porphyrin iron-oxo species
21. DFT study for the heterojunction effect in the precious metal clusters
22. Extended Hartree-Fock theory of chemical reactions. VIII. Hydroxylation reactions by P450
23. Theory of chemical bonds in metalloenzymes. VII. Hybrid-density functional theory studies on the electronic structures of P450
24. Theory of chemical bonds in metalloenzymes. IX. Theoretical study on the active site of the ribonucleotide reductase and the related species
25. Density functional study of manganese dimer
26. Hybrid density functional study of ligand coordination effects on the magnetic couplings and the dioxygen binding of the models of hemocyanin
27. Spin-optimized resonating Hartree-Fock configuration interaction
28. Geometry optimization method based on approximate spin projection and its application to F2, CH2, CH2OO, and active site of urease
29. Theory of chemical bonds in metalloenzymes IV: Hybrid‐DFT study of Rieske‐type [2Fe2S] clusters
30. Theory of chemical bonds in metalloenzymes III: Full geometry optimization and vibration analysis of ferredoxin-type [2Fe–2S] cluster
31. Multireference density functional theory with orbital-dependent correlation corrections
32. Determination of the Hubbard model parameters by using the unrestricted Hartree–Fock solutions, and improvement of their energies
33. Search for the ground states of Ising spin clusters by using the genetic algorithms
34. Quantum dynamics in high-spin molecules, spin dendrimers, and spin lattices
35. Quantum spin correction scheme for ab initio spin-unrestricted solutions: Multiple bonds case
36. Possibilities of molecule-based spintoronics of DNA wires, sheets, and related materials
37. Hyperpolarizability density analysis of the enhancement of second hyperpolarizability of ?-conjugated oligomers by intermolecular interaction
38. Fractional occupation number approaches for CAS (2,2) systems based on second‐order density
39. J‐model for magnetism and superconductivity of triangular, kagome, and related spin lattice systems
40. Theoretical Studies of D‐d and D‐p(ϖ) Conjugated Systems
41. Future Prospects: Possibilities of Molecular Soft Materials
42. Theoretical studies on magnetic interaction in one-dimensional spin chains of hydrogen atoms (Hn) and copper bromide (CunBrm)
43. Structure and Dynamics of Manganese Oxide Clusters and Related Systems
44. N-band Hubbard models II: Cooperative mechanisms of electron-phonon, electron correlation, and many-band effects toward high-Tc superconductors
45. One- and two-exciton migration dynamics of a dendritic molecular aggregate
46. Formulation of unrestricted and restricted Hartree-Fock-Bogoliubov equations
47. Utility of chemical indices for transition structures of pericyclic reactions: Case study of the cope rearrangement
48. Monte Carlo Wave Function (MCWF) approach to dissipative quantum systems interacting with a single-mode quantized field
49. Quantum electrodynamical density-matrix functional theory and group theoretical consideration of its solution
50. 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)
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