23 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. Effect of surface interactions on spin contamination errors of homogeneous spin dimers, chains, and films: model calculations of Au/MgO and Au/BaO systems.
4. Free energy reaction root mapping of alanine tripeptide in water
5. Theory of chemical bonds in metalloenzymes XXI. Possible mechanisms of water oxidation in oxygen evolving complex of photosystem II
6. 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
7. UNO DMRG CASCI calculations of effective exchange integrals for m-phenylene-bis-methylene spin clusters
8. Free energy reaction root mapping of alanine tripeptide in water.
9. Nearsightedness-related indices of finite systems based on linear response function: one-dimensional cases
10. QM/MM study of hydrolysis of arginine catalysed by arginase
11. Theoretical modelling of biomolecular systems I. Large-scale QM/MM calculations of hydrogen-bonding networks of the oxygen evolving complex of photosystem II
12. Linear response function of the Mayer bond order: an indicator to describe intrinsic chemical reactivity of molecules
13. DFT calculations for aerobic oxidation of alcohols over neutral Au6cluster
14. DFT calculations for Au adsorption onto a reduced TiO2(110) surface with the coexistence of Cl
15. Nearsightedness-related indices of finite systems based on linear response function: one-dimensional cases.
16. QM/MM study of hydrolysis of arginine catalysed by arginase.
17. MkMRCC, APUCC and APUBD approaches to 1,n-didehydropolyene diradicals: the nature of through-bond exchange interactions
18. MkMRCC, APUCC, APUBD calculations of didehydronated species: comparison among calculated through-bond effective exchange integrals for diradicals
19. A CAS-DFT study of fundamental degenerate and nearly degenerate systems
20. Linear response function of the Mayer bond order: an indicator to describe intrinsic chemical reactivity of molecules.
21. Theoretical modelling of biomolecular systems I. Large-scale QM/MM calculations of hydrogen-bonding networks of the oxygen evolving complex of photosystem II.
22. DFT calculations for aerobic oxidation of alcohols over neutral Au 6 cluster.
23. DFT calculations for Au adsorption onto a reduced TiO 2 (110) surface with the coexistence of Cl.
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