21 results on '"Yamanaka, Shusuke"'
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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. Theoretical modelling of biomolecular systems I. Large-scale QM/MM calculations of hydrogen-bonding networks of the oxygen evolving complex of photosystem II
10. Linear response function of the Mayer bond order: an indicator to describe intrinsic chemical reactivity of molecules
11. DFT calculations for aerobic oxidation of alcohols over neutral Au6cluster
12. DFT calculations for Au adsorption onto a reduced TiO2(110) surface with the coexistence of Cl
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. A CAS-DFT study of fundamental degenerate and nearly degenerate systems
18. Theoretical Calculations of Magnetic Interactions in Frustrated Antiferromagnetic Cluster
19. Generalized Spin Orbital Density Functional Study of Multicenter Metal Systems
20. Theoretical Approaches to Molecular Magnetism II: No-Overlap and Orientation Principles for Ferromagnetic Interactions
21. Theoretical Studies of Spin Populations on Nitronyl Nitroxide, Phenyl Nitronyl Nitroxide and P-NPNN
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