41 results on '"Kawakami, Takashi"'
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2. Theory of chemical bonds in metalloenzymes XXIV electronic and spin structures of FeMoco and Fe-S clusters by classical and quantum computing
3. Free energy reaction root mapping of alanine tripeptide in water
4. Theory of chemical bonds in metalloenzymes XXI. Possible mechanisms of water oxidation in oxygen evolving complex of photosystem II
5. 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
6. UNO DMRG CASCI calculations of effective exchange integrals for m-phenylene-bis-methylene spin clusters
7. Nearsightedness-related indices of finite systems based on linear response function: one-dimensional cases
8. QM/MM study of hydrolysis of arginine catalysed by arginase
9. DFT calculations for aerobic oxidation of alcohols over neutral Au6cluster
10. DFT calculations for Au adsorption onto a reduced TiO2(110) surface with the coexistence of Cl
11. Theoretical study of absorption spectrum of dirhodium tetracarboxylate complex [Rh2(CH3COO)4(H2O)2] in aqueous solution revisited
12. 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
13. MkMRCC, APUCC and APUBD approaches to 1,n-didehydropolyene diradicals: the nature of through-bond exchange interactions
14. MkMRCC, APUCC, APUBD calculations of didehydronated species: comparison among calculated through-bond effective exchange integrals for diradicals
15. Theoretical studies on the electronic structure of the synthetic complex of soluble methanemonooxygenase intermediate Q
16. Theoretical studies on the structural and magnetic property of arginase active site
17. Theoretical Calculations of Magnetic Interactions in Frustrated Antiferromagnetic Cluster
18. Theoretical investigation of magnetic parameters in two-dimensional sheets of pure organic BEDT-TTF and BETS molecules by usingab initioMO and DFT methods
19. Instability of a system and its estimation in terms of the hybrid density functional theory method: a magnetic effective density functional (MEDF) approach
20. Field-induced Superconductivity
21. Theoretical Studies on Magnetic Properties of TCNQ Organic Crystals with Ab initio and DFT Methods
22. Theoretical Studies on Magnetic Interactions of Aligned Tetrametal Systems by Using Magnetic Effective Density Functional (MEDF) Method
23. Theoretical Studies on SDW and CDW States of Cu and Ag Oxides under the Periodic Boundary Condition
24. Theoretical Studies on Magnetic Interactions of Aligned Tetrametal System by Using Hybrid Density Functional Method
25. Theoretical Studies on π- d Magnetic Interactions Between BETS Donor and Transition Metal Halides in κ-BETS 2 MX 4 Crystals
26. Theoretical Studies with π-R• Cluster Models for Pure Organomagnetic Conductors
27. Molecular Simulations of Argon, Nitrogen, and Hydrogen Adsorption in Microporous Complexes
28. Evaluation of the Shielding Design of the Primary Cooling System in the Prototype FBR Monju
29. Theoretical Studies of Intra- and Inter- Magnetic Interactions in TMAO(1,3,5,7 - Tetramethyl - 2, 6- Diazaadamantane N, N′ - Dioxyl)
30. Theoretical Studies of Magnetic Interactions in 3′, 5′-Dihydroxyphenyl Nitronyl Nitroxide Crystal
31. Theoretical Studies of the Pressure Effects for β-Phase of p-NPNN
32. Theoretical Studies of Magnetic Interactions in 2′, 5′-Dihydroxyphenyl Nitronyl Nitroxide Crystal
33. Solid State 1H-Mas-Nmr and Spin Densities on Protons of the Organic Ferromagnetic Tempo Derivatives
34. Magnetic Interaction Via β-Hydrogen Atoms in Tempo Derivatives
35. Theoretical Studies of Magnetic Interactions in P-Cyanophenyl Nitronyl Nitroxide Crystal
36. Calculation of Magnetization by Path Integral Method I
37. Calculation of Magnetization by Path Integral Method II
38. Theoretical Calculation of Effective Exchange Integrals for One-and Two-Dimensional Poly(Phenylenemethylene) Systems. Possibilities of Organic Ferro-and Ferri-Magnetic Solids
39. Theoretical Studies of the Ferromagnetic Inter-Molecular Interaction of P-Carboxylate Phenyl Nitronyl Nitroxide
40. Theoretical Approaches to Molecular Magnetism II: No-Overlap and Orientation Principles for Ferromagnetic Interactions
41. Theoretical Studies of Spin Populations on Nitronyl Nitroxide, Phenyl Nitronyl Nitroxide and P-NPNN
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