77 results on '"Nakatsuji, Hiroshi"'
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2. Direct local sampling method for solving the Schrödinger equation with the free complement - local Schrödinger equation theory
3. X-ray photoelectron spectroscopy of Thymine and 5-Bromouracil studied by Symmetry-Adapted-Cluster Configuration-Interaction (SAC-CI) theory
4. Inverse Hamiltonian method assisted by the complex scaling technique for solving the Dirac-Coulomb equation: Helium isoelectronic atoms
5. Photoswitchable Drugs and Insulin Release: Molecular Events in EPAC2A Protein
6. Electronic excited states of macrocyclic compounds: direct SAC-CI study
7. LiH potential energy curves for ground and excited states with the free complement local Schrödinger equation method
8. Possible reaction pathway in methanol dehydrogenation on Pt and Ag surfaces/clusters starting from O–H scission: Dipped adcluster model study
9. Relativistic effects in K-shell ionizations: SAC-CI general-R study based on the DK2 Hamiltonian
10. Artificial color tuning of firefly luminescence: Theoretical mutation by tuning electrostatic interactions between protein and luciferin
11. Origin of color tuning in human red, green, and blue cone pigments: SAC-CI and QM/MM study
12. SAC-CI theoretical study on the excited states of lumiflavin: Structure, excitation spectrum, and solvation effect
13. Excited and ionized states of ozone studied by the MEG (multi-exponentially generated)/EX (excited)-MEG method
14. On the color-tuning mechanism of Human-Blue visual pigment: SAC-CI and QM/MM study
15. Electronic circular dichroism spectrum of uridine studied by the SAC–CI method
16. Mechanism of color tuning in retinal protein: SAC-CI and QM/MM study
17. SAC–CI theoretical investigation on electronic structure of fluorene–thiophene oligomers
18. Structure of phytochromobilin in the Pr and Pfr forms: SAC-CI theoretical study
19. Relativistic configuration interaction and coupled cluster methods using four-component spinors: Magnetic shielding constants of HX and CH3X (X = F, Cl, Br, I)
20. Quantum mechanical effect in temperature dependence of threshold voltage of extremely thin SOI MOSFETs
21. Theoretical study of the singlet and triplet vertical electronic transitions of styrene by the symmetry adapted cluster-configuration interaction method
22. Experimental study and ab initio molecular orbital calculation on the photolysis of n-butyrophenone included within the alkali metal cation-exchanged ZSM-5 zeolite
23. Singularity-free analytical energy gradients for the SAC/SAC-CI method: coupled perturbed minimum orbital-deformation (CPMOD) approach
24. Elimination of singularities in molecular orbital derivatives: minimum orbital-deformation (MOD) method
25. Analytical energy gradient of high-spin multiplet state calculated by the SAC-CI method
26. Analytical energy gradients of the excited, ionized and electron-attached states calculated by the SAC-CI general-R method
27. Semi-empirical and practical model for low-electric field direct tunneling current estimation in nanometer-thick SiO2films
28. Dirac–Fock calculations of the magnetic shielding constants of protons and heavy nuclei in XH2 (X=O, S, Se, and Te): a comparison with quasi-relativistic calculations
29. Mechanism of the hydrogenation of CO2 to methanol on a Cu(100) surface: dipped adcluster model study
30. Active sites for methanol synthesis on a Zn/Cu(100) catalyst
31. Dirac–Fock calculations of magnetic shielding constants: hydrogen molecule and hydrogen halides
32. Theoretical study of the decomposition of HCOOH on an MgO(100) surface
33. Energy gradient method for the ground, excited, ionized, and electron-attached states calculated by the SAC (symmetry-adapted cluster)/SAC–CI (configuration interaction) method
34. Adsorption and disproportionation reaction of OH on Ag surfaces: dipped adcluster model study
35. Mechanism of the oxidation of acetylene on a Ag surface: dipped adcluster model study
36. Ionization spectrum of CO2 studied by the SAC-CI general-R method
37. Second-order perturbative approximation to the SAC/SAC-CI method
38. Force concept for predicting the geometries of molecules in an external electric field
39. Cluster modeling of metal oxides: how to cut out a cluster?
40. Oxidation mechanism of propylene on an Ag surface: dipped adcluster model study
41. Theoretical Study on the Decomposition of HCOOH on a ZnO(10 0) Surface
42. Outer- and inner-valence ionization spectra of N2 and CO
43. Ionization spectra of XONO2 (X=F, Cl, Br, I) studied by the SAC–CI method
44. Relativistic theory of the magnetic shielding constant
45. Analytical energy gradient of the ground, excited, ionized and electron-attached states calculated by the SAC/SAC-CI method
46. Activation of O2 on Cu, Ag, and Au surfaces for the epoxidation of ethylene: dipped adcluster model study
47. Electron transfer and back-transfer in the partial oxidation of ethylene on an Ag surface: dipped adcluster model study
48. Spin-orbit effect on the magnetic shielding constant: niobium hexahalides and titanium tetrahalides
49. Mechanism of the partial oxidation of ethylene on an Ag surface: dipped adcluster model study
50. Dipped adcluster model for chemisorption and catalytic reactions
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