360 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. Gaussian functions with odd power of r produced by the free complement theory.
5. Accurate Scaling Functions of the Scaled Schrödinger Equation. II. Variational Examination of the Correct Scaling Functions with the Free Complement Theory Applied to the Helium Atom.
6. Inverse Hamiltonian method assisted by the complex scaling technique for solving the Dirac-Coulomb equation: Helium isoelectronic atoms
7. Potential curves of the lower nine states of Li2 molecule: Accurate calculations with the free complement theory and the comparisons with the SAC/SAC-CI results.
8. Accurate scaling functions of the scaled Schrödinger equation.
9. Potential Energy Curves of the Low-Lying Five 1Σ+ and 1Π States of a CH+ Molecule Based on the Free Complement - Local Schrödinger Equation Theory and the Chemical Formula Theory.
10. Accurate solutions of the Schrödinger and Dirac equations of [formula omitted], HD+, and HT+: With and without Born–Oppenheimer approximation and under magnetic field
11. Solving the Schrödinger equation with the free-complement chemical-formula theory: Variational study of the ground and excited states of Be and Li atoms.
12. Solving the Schrödinger equation of hydrogen molecule with the free complement–local Schrödinger equation method: Potential energy curves of the ground and singly excited singlet and triplet states, Σ, Π, Δ, and Φ.
13. Electronic excited states of macrocyclic compounds: direct SAC-CI study
14. LiH potential energy curves for ground and excited states with the free complement local Schrödinger equation method
15. Relativistic effects in K-shell ionizations: SAC-CI general-R study based on the DK2 Hamiltonian
16. Artificial color tuning of firefly luminescence: Theoretical mutation by tuning electrostatic interactions between protein and luciferin
17. Possible reaction pathway in methanol dehydrogenation on Pt and Ag surfaces/clusters starting from O–H scission: Dipped adcluster model study
18. Solving the Schrödinger equation of atoms and molecules with the free-complement chemical-formula theory: First-row atoms and small molecules.
19. Solving the Schrödinger equation of atoms and molecules: Chemical-formula theory, free-complement chemical-formula theory, and intermediate variational theory.
20. Photophysical properties and vibrational structure of ladder-type penta p-phenylene and carbazole derivatives based on SAC-CI calculations
21. Relativistic free complement method for correctly solving the Dirac equation with the applications to hydrogen isoelectronic atoms
22. Origin of color tuning in human red, green, and blue cone pigments: SAC-CI and QM/MM study
23. Red light in chemiluminescence and yellow-green light in bioluminescence: Color-tuning mechanism of firefly, Photinus pyralis, studied by the symmetry-adapted cluster-configuration interaction method
24. Ground and excited states of singlet, cation doublet, and anion doublet states of 0-benzoquinone: A theoretical study
25. SAC-CI theoretical study on the excited states of lumiflavin: Structure, excitation spectrum, and solvation effect
26. Excited and ionized states of ozone studied by the MEG (multi-exponentially generated)/EX (excited)-MEG method
27. SAC and SAC-CI calculations of excitation and circular dichroism spectra of straight-chain and cyclic dichalcogens
28. Full Band Monte Carlo Study for Two-Dimensional Hole Transport in Strained Si p-MOSFETs
29. Effect of ion-exchanged alkali metal cations on the photolysis of 2-pentanone included within ZSM-5 zeolite cavities: a study of ab initio molecular orbital calculations
30. On the color-tuning mechanism of Human-Blue visual pigment: SAC-CI and QM/MM study
31. Excited and ionized states of p-benzoquinone and its anion radical: SAC-CI theoretical study
32. Molecular structures excited states of CpM(CO)(sub 2) (Cp=eta5-C5H5; M=Rh, Ir) and [Cl2Rh(CO)(sub 2)](super -): theoretical evidence for a competitive charge transfer mechanism
33. Peralkylated tetrasilanes: conformational dependence of the photoelectron spectrum
34. Ab initio study of lower energy phenol--water(sub)1<or =n<or =4 complexes: interpretation of two distinct infrared patterns in spectra of phenol--water tetramer
35. Equation for the direct determination of the density matrix: Time-dependent density equation and perturbation theory
36. Heterolytic adsorption of H2 on ZnO(1010) surface: an ab initio SPC cluster model study
37. SPC cluster modeling of metal oxides: ways of determining the values of point charges in the embedded cluster model
38. SAC–CI theoretical investigation on electronic structure of fluorene–thiophene oligomers
39. Mechanism of color tuning in retinal protein: SAC-CI and QM/MM study
40. Structure of phytochromobilin in the P r and P fr forms: SAC-CI theoretical study
41. Relativistic configuration interaction and coupled cluster methods using four-component spinors: Magnetic shielding constants of HX and CH 3X (X = F, Cl, Br, I)
42. Theoretical study of the singlet and triplet vertical electronic transitions of styrene by the symmetry adapted cluster-configuration interaction method
43. Theoretical study on the reaction mechanism and regioselectivity of silastannation of acetylenes with a palladium catalyst
44. Experimental study and ab initio molecular orbital calculation on the photolysis of n-butyrophenone included within the alkali metal cation-exchanged ZSM-5 zeolite
45. Semi-empirical and practical model for low-electric field direct tunneling current estimation in nanometer-thick SiO2films
46. 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
47. Solving the Schrödinger equation of the hydrogen molecule with the free-complement variational theory: essentially exact potential curves and vibrational levels of the ground and excited states of Π symmetry.
48. Electronic excitation spectra of radical anions of cyanoethylenes and cyanobenzenes: Symmetry adapted cluster-configuration interaction study.
49. Excited-state geometries and vibrational frequencies studied using the analytical energy gradients of the direct symmetry-adapted cluster-configuration interaction method. I. HAX-type molecules.
50. Nonequilibrium solvation for vertical photoemission and photoabsorption processes using the symmetry-adapted cluster-configuration interaction method in the polarizable continuum model.
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