130 results on '"Yamanaka, Shusuke"'
Search Results
2. Theoretical elucidation of the structure, bonding, and reactivity of the CaMn4Ox clusters in the whole Kok cycle for water oxidation embedded in the oxygen evolving center of photosystem II. New molecular and quantum insights into the mechanism of the O–O bond formation
3. Theoretical Study on TiOOH Production over Au/TiO2 Catalyst —Support Dependency of Propylene Oxide Production—
4. Isolobal and isospin analogy between organic and inorganic open-shell molecules—Application to oxygenation reactions by active oxygen and oxy-radicals and water oxidation in the native and artificial photosynthesis
5. Mechanism of Water Oxidation in Photosynthesis Elucidated by Interplay Between Experiment and Theory
6. Ab-initio study of the strain tuning method for improving Li diffusion performance of the LiCoO2 cathode material in lithium-ion batteries
7. Detailed Mechanical Characterization of LiCoO2 and LiNi0.33Co0.33Mn0.33O2 Cathode Materials Using DFT Calculations
8. Improved mechanical characterization of the LiCoO2 cathode material by ab-initio calculations using density functional theory
9. Theoretical Elucidation of Geometrical Structures of the CaMn4O5 Cluster in Oxygen Evolving Complex of Photosystem II Scope and Applicability of Estimation Formulae of Structural Deformations via the Mixed-Valence and Jahn–Teller Effects
10. Extension of the Linear Response Function of Electron Density to a Plane-wave Basis and the First Application to Periodic Surface Systems
11. Gibbs Energy of Hydrogen Adsorption on Pt Surface by Machine Learning Potential and Metadynamics
12. Estimation of spin contamination errors in DFT/plane-wave calculations of solid materials using approximate spin projection scheme
13. A three states model for hydrogen abstraction reactions with the cytochrome P450 compound I is revisited. Isolobal and isospin analogy among Fe(IV)=O, O = O and O
14. Development of broken-symmetry (BS) methods in chemical reactions. A theoretical view of water oxidation in photosystem II and related systems
15. Instability In Chemical Bonds: Uno Cascc, Resonating Ucc And Approximately Projected Ucc Methods To Quasi-Degenerate Electronic Systems
16. Effect of surface interactions on spin contamination errors of homogeneous spin dimers, chains, and films: model calculations of Au/MgO and Au/BaO systems
17. Theoretical Investigation of the Heterojunction Effect on the Catalytic Activity and Selectivity of an Au@NiO Core–Shell Catalyst in Aerobic Oxidation
18. Theory of chemical bonds in metalloenzymes XXIV electronic and spin structures of FeMoco and Fe-S clusters by classical and quantum computing
19. UNO(ULO) active space for multireference calculations on classical and quantum computers. Revisit to the iron-sulfur complexes
20. Theoretical study of aerobic oxidation of alcohols over Au38 nanocluster by a two-step-modeling approach
21. Hydrogen bond donors and acceptors are generally depolarized in α‐helices as revealed by a molecular tailoring approach
22. 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
23. Linear Response Functions of Densities and Spin Densities for Systematic Modeling of the QM/MM Approach for Mono- and Poly-Nuclear Transition Metal Systems
24. Hydrogen Bond Donors and Acceptors are Generally Depolarized in α-Helices as Revealed by a Molecular Tailoring Approach
25. Theoretical investigation of the effect of phosphate doping on the aggregation of Au atoms on an Al2O3 (0001) surface
26. Theoretical study of correlations between the coordination structures and catalytic activities in polymer-stabilized au nanocluster catalysts
27. Free energy reaction root mapping of alanine tripeptide in water
28. UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV) 2 O 2 (NHCHCO 2 ) 4 : Scope and applicability of Heisenberg model
29. Automated Search of Minimum Free‐Energy Path by Umbrella Integration
30. Au Atom Diffusions on Reduced and Cl-Adsorbed Rutile TiO2(110) Surfaces: A DFT + U Study
31. Theoretical Investigation of Surface Oxidation of NiO/Au Core-Shell Catalyst
32. Automated Exploration of Free Energy Landscapes Based on Umbrella Integration
33. Theory of chemical bonds in metalloenzymes XXI. Possible mechanisms of water oxidation in oxygen evolving complex of photosystem II
34. Dielectric Jump and Negative Electrostriction in Metallosupramolecular Ionic Crystals
35. Quantum mechanics study on synthetic model of copper-containing quercetin 2,4-dioxygenase
36. Assessment of semi-empirical molecular orbital calculations for describing magnetic interactions
37. Ab initio computations of zero-field splitting parameters and effective exchange integrals for single-molecule magnets (Mn12- and Mn11Cr-acetate clusters)
38. Effects of halogens on interactions between a reduced TiO 2 (110) surface and noble metal atoms: A DFT study
39. 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
40. Theoretical Clarification of the Coexistence of Cl Effects on Au/TiO2: The Interaction between Au Clusters and the TiO2 Surface, and the Aggregation of Au Clusters on the TiO2 Surface
41. UNO DMRG CASCI calculations of effective exchange integrals for m-phenylene-bis-methylene spin clusters
42. Linear Response Function of Bond-Order
43. Theoretical Studies on the Magnetic and Conductive Properties of Crystals Containing Open-Shell Trioxotriangulene Radicals
44. Theoretical Investigation for Heterojunction Effects in Polymer-stabilized Au Nanocluster Catalysis: Difference in Catalytic Activity between Au:PVP and Au:PAA
45. Nearsightedness-related indices of finite systems based on linear response function: one-dimensional cases
46. QM/MM study of hydrolysis of arginine catalysed by arginase
47. Computational Study of Catalytic Reaction of Quercetin 2,4-Dioxygenase
48. On the guiding principles for lucid understanding of the damage-free S1 structure of the CaMn4O5 cluster in the oxygen evolving complex of photosystem II
49. Theoretical studies of the damage-free S1 structure of the CaMn4O5 cluster in oxygen-evolving complex of photosystem II
50. Nearsightedness of Finite Homogeneous Model Systems
Catalog
Books, media, physical & digital resources
Discovery Service for Jio Institute Digital Library
For full access to our library's resources, please sign in.