858 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. Circular Dichroism Spectroscopy with the SAC-CI Methodology: A ChiraSac Study
6. 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.
7. Inverse Hamiltonian method assisted by the complex scaling technique for solving the Dirac-Coulomb equation: Helium isoelectronic atoms
8. 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.
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 scaling functions of the scaled Schrödinger equation.
11. 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.
12. Excited States and Electron-transfer in Bacterial Photosynthetic Reaction Center: SAC-CI Theoretical Study
13. 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
14. Circular Dichroism Spectroscopy with the SAC-CI Methodology: A ChiraSac Study
15. Color Tuning in Human Cone Visual Pigments: The Role of the Protein Environment
16. Solving the Schrödinger Equation for the Hydrogen Molecular Ion in a Magnetic Field Using the Free-Complement Method
17. 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
18. Development Of Sac-Ci General-R Method For Theoretical Fine Spectroscopy
19. Theoretical Spectroscopy of Inner-Shell Electronic Processes and Photochemistry of Fluorescent Molecules
20. Exploring Photobiology and Biospectroscopy with the Sac-Ci (Symmetry-Adapted Cluster-Configuration Interaction) Method
21. Density Equation Theory in Chemical Physics
22. Accurate solutions of the Schrödinger and Dirac equations of [formula omitted], HD+, and HT+: With and without Born–Oppenheimer approximation and under magnetic field
23. General Coalescence Conditions for the Exact Wave Functions
24. Solving the Schrödinger equation with the free-complement chemical-formula theory: Variational study of the ground and excited states of Be and Li atoms.
25. 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.
26. Electronic excited states of macrocyclic compounds: direct SAC-CI study
27. Electronic Mechanisms of Metal Chemical Shifts from Ab Initio Theory
28. LiH potential energy curves for ground and excited states with the free complement local Schrödinger equation method
29. Relativistic effects in K-shell ionizations: SAC-CI general-R study based on the DK2 Hamiltonian
30. Artificial color tuning of firefly luminescence: Theoretical mutation by tuning electrostatic interactions between protein and luciferin
31. Possible reaction pathway in methanol dehydrogenation on Pt and Ag surfaces/clusters starting from O–H scission: Dipped adcluster model study
32. Solving the Schrödinger equation of atoms and molecules with the free-complement chemical-formula theory: First-row atoms and small molecules.
33. Solving the Schrödinger equation of atoms and molecules: Chemical-formula theory, free-complement chemical-formula theory, and intermediate variational theory.
34. Photophysical properties and vibrational structure of ladder-type penta p-phenylene and carbazole derivatives based on SAC-CI calculations
35. Relativistic free complement method for correctly solving the Dirac equation with the applications to hydrogen isoelectronic atoms
36. Origin of color tuning in human red, green, and blue cone pigments: SAC-CI and QM/MM study
37. 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
38. Ground and excited states of singlet, cation doublet, and anion doublet states of 0-benzoquinone: A theoretical study
39. SAC-CI theoretical study on the excited states of lumiflavin: Structure, excitation spectrum, and solvation effect
40. Excited and ionized states of ozone studied by the MEG (multi-exponentially generated)/EX (excited)-MEG method
41. SAC and SAC-CI calculations of excitation and circular dichroism spectra of straight-chain and cyclic dichalcogens
42. Free complement sij -assisted rij theory: Variational calculation of the quintet state of a carbon atom
43. Full Band Monte Carlo Study for Two-Dimensional Hole Transport in Strained Si p-MOSFETs
44. Solving the Schrödinger Equation for the Hydrogen Molecular Ion in a Magnetic Field Using the Free-Complement Method
45. Color Tuning in Human Cone Visual Pigments: The Role of the Protein Environment
46. 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
47. On the color-tuning mechanism of Human-Blue visual pigment: SAC-CI and QM/MM study
48. Theoretical Spectroscopy of Inner-Shell Electronic Processes and Photochemistry of Fluorescent Molecules
49. Excited and ionized states of p-benzoquinone and its anion radical: SAC-CI theoretical study
50. 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
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