27 results on '"Nakano, Haruyuki"'
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2. Selective molecular recognition of amino acids and their derivatives by cucurbiturils in aqueous solution: An MD/3D-RISM study
3. Implementation of solvent polarization in three-dimensional reference interaction-site model self-consistent field theory
4. Relativistic two-electron repulsion operator formulas for the Douglas–Kroll method
5. Implementation of state-averaged MCSCF method to RISM- and 3D-RISM-SCF schemes
6. Size-dependent adsorption sites in a Prussian blue nanoparticle: A 3D-RISM study
7. Theoretical analysis of complex formation of p-carboxybenzeneboronic acid with a monosaccharide
8. Theoretical analysis of salt effect on intramolecular proton transfer reaction of glycine in aqueous NaCl solution
9. Synthesis and photoreactivity of α-diketone-type precursors of acenes and their use in organic-device fabrication
10. Solvent effect on excited states of merocyanines: A theoretical study using the RISM–SCF method
11. Remarkable suppression of the excited-state double-proton transfer in the 7-azaindole dimer due to substitution of the dimethylamino group studied by electronic spectroscopy in the gas phase
12. Efficient implementation of relativistic and non-relativistic quasidegenerate perturbation theory with general multiconfigurational reference functions
13. Heavy mass effect on excited-state double-proton transfer in the 7-azaindole dimer by Cl substitution
14. A model two-dimensional potential for internal rotation of 9-methylanthracene studied by electronic spectroscopy and DFT calculations
15. Internal rotation of methyl group in 2- and 1-methylanthracene studied by electronic spectroscopy and DFT calculations
16. The π → π* excited states of long linear polyenes studied by the CASCI-MRMP method
17. Research activities of the theoretical chemistry group at the University of Tokyo
18. Stability of multiply charged anions of lanthanide hexafluorides LnF62− and LnF63− (Ln=Ce to Lu)
19. Multireference Møller–Plesset perturbation theory using spin-dependent orbital energies
20. A quasi-complete active space self-consistent field method
21. Theoretical study of electronic and geometric structures of a series of lanthanide trihalides LnX3 (Ln=La–Lu; X=Cl, F)
22. Complete active space valence bond method applied to chemical reactions
23. Theoretical study of the electronic ground state of iron(II) porphine
24. Theoretical study of valence and Rydberg excited states of benzene revisited
25. Theoretical study of the π → π∗ excited states of linear polyene radical cations and dications
26. MCSCF reference quasidegenerate perturbation theory with Epstein—Nesbet partitioning
27. Efficient and stable method of searching for optimum structures of molecules containing cyclic parts
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