342 results on '"Nakatsuji, Hiroshi"'
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2. Excited States and Electron-transfer in Bacterial Photosynthetic Reaction Center: SAC-CI Theoretical Study
3. Solving the Schrödinger equation of a planar model H4 molecule
4. Circular Dichroism Spectroscopy with the SAC-CI Methodology: A ChiraSac Study
5. Direct local sampling method for solving the Schrödinger equation with the free complement - local Schrödinger equation theory
6. X-ray photoelectron spectroscopy of Thymine and 5-Bromouracil studied by Symmetry-Adapted-Cluster Configuration-Interaction (SAC-CI) theory
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. General Coalescence Conditions for the Exact Wave Functions
10. Free complement sij -assisted rij theory: Variational calculation of the quintet state of a carbon atom
11. Solving the Schrödinger Equation for the Hydrogen Molecular Ion in a Magnetic Field Using the Free-Complement Method
12. Color Tuning in Human Cone Visual Pigments: The Role of the Protein Environment
13. Development Of Sac-Ci General-R Method For Theoretical Fine Spectroscopy
14. Theoretical Spectroscopy of Inner-Shell Electronic Processes and Photochemistry of Fluorescent Molecules
15. Exploring Photobiology and Biospectroscopy with the Sac-Ci (Symmetry-Adapted Cluster-Configuration Interaction) Method
16. Solving the Schrödinger equation of atoms and molecules using one- and two-electron integrals only
17. Inverse Hamiltonian method assisted by the complex scaling technique for solving the Dirac-Coulomb equation: Helium isoelectronic atoms
18. 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
19. GENERALIZED-UHF THEORY FOR MAGNETIC PROPERTIES WITH QUASI-RELATIVISTIC HAMILTONIANS
20. Density matrix variational theory: Strength of Weinhold-Wilson inequalities
21. SAC-CI GENERAL-R METHOD: THEORY AND APPLICATIONS TO THE MULTI-ELECTRON PROCESSES
22. Density Equation Theory in Chemical Physics
23. SAC-CI Method: Theoretical Aspects and Some Recent Topics
24. Photochemistry of alkyl ketones included within the zeolite cavities: The effect of ion-exchanged alkali metal cations and types of zeolites
25. Light-Driven Proton, Sodium Ion, and Chloride Ion Transfer Mechanisms in Rhodopsins: SAC-CI Study
26. Solving the Schrödinger equation with the free-complement chemical-formula theory: Variational study of the ground and excited states of Be and Li atoms
27. Solving the Schrödinger equation of hydrogen molecules with the free-complement variational theory: essentially exact potential curves and vibrational levels of the ground and excited states of the Σ symmetry
28. Electronic Mechanisms of Metal Chemical Shifts from Ab Initio Theory
29. 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
30. Photoelectron spectrum of NO2−: SAC‐CI gradient study of vibrational‐rotational structures
31. Solving the Schrödinger equation of atoms and molecules: Chemical-formula theory, free-complement chemical-formula theory, and intermediate variational theory
32. Solving the Schrödinger equation of atoms and molecules with the free-complement chemical-formula theory: First-row atoms and small molecules
33. Keiji Morokuma
34. Photoswitchable Drugs and Insulin Release: Molecular Events in EPAC2A Protein
35. Accuracy of Td-DFT in the Ultraviolet and Circular Dichroism Spectra of Deoxyguanosine and Uridine
36. Similarities and Differences between RNA and DNA Double-Helical Structures in Circular Dichroism Spectroscopy: A SAC–CI Study
37. Electronic Transitions in Conformationally Controlled Peralkylated Hexasilanes
38. Analytical potential curve from Non-Born-Oppenheimer wave function: Application to hydrogen molecular ion
39. Indicator of the Stacking Interaction in the DNA Double-Helical Structure: ChiraSac Study
40. Solving the Schrödinger equation of molecules by relaxing the antisymmetry rule: Inter-exchange theory
41. Free-complement local-Schrödinger-equation method for solving the Schrödinger equation of atoms and molecules: Basic theories and features
42. Electronic excitation spectra of doublet anion radicals of cyanobenzene and nitrobenzene derivatives: SAC-CI theoretical studies
43. Corrigendum: Electronic Transitions in Conformationally Controlled Tetrasilanes with a Wide Range of SiSiSiSi Dihedral Angles
44. Metal Chemical Shifts in NMR Spectroscopy — Ab Initio Calculations and Predictive Models
45. Theoretical Study on the Catalytic Activities of Palladium for the Hydrogenation Reaction of Acetylene
46. Electronic Transitions in Conformationally Controlled Tetrasilanes with a Wide Range of SiSiSiSi Dihedral Angles
47. General coalescence conditions for the exact wave functions. II. Higher-order relations for many-particle systems
48. Circular Dichroism Spectra of Uridine Derivatives: ChiraSac Study
49. Conformational Dependence of the Circular Dichroism Spectrum of α-Hydroxyphenylacetic Acid: A ChiraSac Study
50. Non-Born-Oppenheimer potential energy curve: Hydrogen molecular ion with highly accurate free complement method
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