47 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. LiH potential energy curves for ground and excited states with the free complement local Schrödinger equation method
6. Artificial color tuning of firefly luminescence: Theoretical mutation by tuning electrostatic interactions between protein and luciferin
7. Origin of color tuning in human red, green, and blue cone pigments: SAC-CI and QM/MM study
8. On the color-tuning mechanism of Human-Blue visual pigment: SAC-CI and QM/MM study
9. Mechanism of color tuning in retinal protein: SAC-CI and QM/MM study
10. Structure of phytochromobilin in the P r and P fr forms: SAC-CI theoretical study
11. Relativistic configuration interaction and coupled cluster methods using four-component spinors: Magnetic shielding constants of HX and CH 3X (X = F, Cl, Br, I)
12. Dirac–Fock calculations of the magnetic shielding constants of protons and heavy nuclei in XH 2 (X=O, S, Se, and Te): a comparison with quasi-relativistic calculations
13. Active sites for methanol synthesis on a Zn/Cu(100) catalyst
14. Second-order perturbative approximation to the SAC/SAC-CI method
15. Dirac–Fock calculations of magnetic shielding constants: hydrogen molecule and hydrogen halides
16. Electronic circular dichroism spectrum of uridine studied by the SAC–CI method
17. Structure of phytochromobilin in the Pr and Pfr forms: SAC-CI theoretical study
18. Relativistic configuration interaction and coupled cluster methods using four-component spinors: Magnetic shielding constants of HX and CH3X (X = F, Cl, Br, I)
19. Singularity-free analytical energy gradients for the SAC/SAC-CI method: coupled perturbed minimum orbital-deformation (CPMOD) approach
20. Elimination of singularities in molecular orbital derivatives: minimum orbital-deformation (MOD) method
21. Analytical energy gradient of high-spin multiplet state calculated by the SAC-CI method
22. Analytical energy gradients of the excited, ionized and electron-attached states calculated by the SAC-CI general-R method
23. 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
24. Force concept for predicting the geometries of molecules in an external electric field
25. Cluster modeling of metal oxides: how to cut out a cluster?
26. Outer- and inner-valence ionization spectra of N2 and CO
27. Relativistic theory of the magnetic shielding constant
28. Analytical energy gradient of the ground, excited, ionized and electron-attached states calculated by the SAC/SAC-CI method
29. Electron transfer and back-transfer in the partial oxidation of ethylene on an Ag surface: dipped adcluster model study
30. Spin-orbit effect on the magnetic shielding constant: niobium hexahalides and titanium tetrahalides
31. Relativistic study of nuclear magnetic shielding constants: hydrogen halides
32. SAC-CI study of the excited states of free base tetrazaporphin
33. Spin—orbit effect on the magnetic shielding constant using the ab initio UHF method: silicon tetrahalides
34. Spin-orbit effect on the magnetic shielding constant using the ab initio UHF method: gallium and indium tetrahalides
35. Potential energy curves of dioxygen anion species, O−2 and O2−2
36. SAC-CI and full-CI calculations for the singlet and triplet excited states of H2O
37. Description of two- and many-electron processes by the SAC-CI method
38. Theoretical study on molecular and dissociative chemisorptions of an O2 molecule on an Ag surface: dipped adcluster model combined with symmetry-adapted cluster-configuration interaction method
39. Cluster expansion of the wavefunction. Calculation of electron correlations in ground and excited states by SAC and SAC CI theories
40. Force in scf theories
41. Cluster expansion of the wavefunction. Electron correlations in ground and excited states by SAC (symmetry-adapted-cluster) and SAC CI theories
42. Force in SCF theories. MC SCF and open-shell RHF theories
43. MC SCF wavefunctions for the fermi-contact hyperfine structure of lithium atom
44. Potential energy curves of dioxygen anion species, O −2 and O 2−2
45. Outer- and inner-valence ionization spectra of N 2 and CO: : SAC-CI (general-R) compared with full-CI spectra
46. Structure of phytochromobilin in the Pr and Pfr forms: SAC-CI theoretical study
47. Relativistic configuration interaction and coupled cluster methods using four-component spinors: Magnetic shielding constants of HX and CH3X (X=F, Cl, Br, I)
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