37 results on '"Hirao, Kimihiko"'
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2. Quantum Theory in Terms of Cumulant Variables
3. Relativistic Multireference Perturbation Theory: Complete Active-Space Second-Order Perturbation Theory (CASPT2) With The Four-Component Dirac Hamiltonian
4. UTChem — A Program for ab initio Quantum Chemistry
5. Electronic Structure Theory
6. Low-Cost Generation of Optimal Molecular Orbitals for Multireference CI Expansion: Natural Orbitals Versus Rényi Entropy Minimized Orbitals Provided by the Density Matrix Renormalization Group
7. Relativistic Quantum Chemistry and Spectroscopy of Pionic Atomic Systems: Hyperfine Structure
8. An Improved Fragmentation Modeling of Aminoacids Under Ionizing Radiation. I. L-Threonine
9. Computational Investigation of the Influence of the Acyl Group on the Reducing Abilities of Acylphloroglucinols
10. Integrated In-Silico Drug Modeling for Viral Proteins
11. Designing an Iron-Based Bis(pyridyl)borate Complex Catalyst for Ammonia-Borane Dehydrogenation Using Density Functional Theory
12. Relativistic Many-Body Perturbation Theory Approach to Computing Spectra of Complex Atomic Systems: Spectral Data for Ne-like Ions
13. Spectroscopy of Radiative Decay Processes in Atomic Systems in a Black-Body Radiation Field
14. Complexes of Counterion-Trapped Molecules: Extreme Polarity, Rich IR-Activity, and Internal-Field Moderated Transformations
15. Theoretical Investigation of Cl2, ClO and Cl2O Molecules
16. Spherically Averaged Densities as Basic DFT Variables
17. Formally Exact Many-Body Perturbation Theory with Optimized Zeroth Approximation in Calculations of Spectral Parameters of Diatomic Molecules
18. General Linear-Expansion Shooting Techniques Based on Minimization of Intra-Iteration Errors
19. Erfonium: A Hooke Atom with Soft Interaction Potential
20. On the Majorana Solution to the Thomas-Fermi Equation
21. Landauer’s Principle and Thermodynamics
22. Structure Waves in Biopolymers and Biological Evolution Paths
23. A Universe in Our Brain: Carnot’s Engine and Maxwell’s Demon
24. Nonlinear Dynamics of Complex Neurophysiologic Systems Within a Quantum-Chaos Geometric Approach
25. Complexes in which Two Hyperjovinol-A Molecules Bind to a Cu2+ Ion. A DFT Study
26. Adducts of Hydroxybenzenes with Explicit Acetonitrile Molecules : An ab initio and DFT Study
27. Molecular Photoionization and Photodetachment Cross Sections Based on L Basis Sets: Theory and Selected Examples
28. A Quasiparticle Fermi-Liquid Density Functional Approach to Atomic and Diatomic Systems: Spectroscopic Factors
29. Advanced Quantum Approach to Calculation of Probabilities of the Cooperative Electron-γ Vibrational-Nuclear Transitions in Spectra of Diatomics Molecules
30. Roles of the Phenol OHs for the Reducing Ability of Antioxidant Acylphloroglucinols. A DFT Study
31. Atomic Electric Multipole and Polarizability Models for C Molecules (X = F, Cl, Br)
32. Advanced Quantum-Kinetic Model of Energy Exchange in Atmospheric Molecules Mixtures and CO2 Laser-Molecule Interaction
33. The Schrödinger Equation with Power Potentials: Exactly-Solvable Problems
34. Auger Spectroscopy of Multielectron Atoms: Generalized Energy Formalism
35. Relativistic Quantum Chemistry and Spectroscopy of Some Kaonic Atoms: Hyperfine and Strong Interaction Effects
36. Electron-β-Nuclear Spectroscopy of Atomic Systems and Many-Body Perturbation Theory Approach to Computing β-Decay Parameters
37. Advanced Relativistic Energy Approach in Electron-Collisional and Radiative Spectroscopy of Ions in Plasmas
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