SAC-CI法の理論と応用 (高精度分子設計と新素材開発--機能化学の新展開をめざして) -- (種々の計算化学的手法)
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概要
著者
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中辻 博
京都大学大学院工学研究科
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波田 雅彦
京都大学大学院工学研究科
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Nakatsuji Hiroshi
Electronics High-technology Research Center And Faculty Of Engineering Kansai University
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Nakatsuji Hiroshi
Department Of Synthetic Chemistry And Biological Chemistry Faculty Of Engineering Kyoto University
関連論文
- ゼオライト細孔内でのケトンの吸着状態と光化学過程におよぼす交換カチオンの影響とその分子軌道計算による検討
- Quasirelativistic theory for magnetic shielding constants. II. Gauge-including atomic orbitals and applications to molecules
- Ground and excited states of linked and fused zinc porphyrin dimers: Symmetry adapted cluster (SAC)-configuration interaction (CI) study
- Ionized and excited states of ferrocene: Symmetry adapted cluster-configuration-interaction study
- Fine theoretical spectroscopy using symmetry adapted cluster-configuration interaction general-R method: Outer- and inner-valence ionization spectra of CS2 and OCS
- Excited and ionized states of aniline: Symmetry adapted cluster configuration interaction theoretical study
- Structure of the exact wave function. V. Iterative configuration interaction method for molecular systems within finite basis
- Inverse Schrodinger equation and the exact wave function
- Structure of the exact wave function. IV. Excited states from exponential ansatz and comparative calculations by the iterative configuration interaction and extended coupled cluster theories
- Structure of the exact wave function. III. Exponential ansatz
- Structure of the exact wave function. II. Iterative configuration interaction method
- Electronic excitation and ionization spectra of azabenzenes: Pyridine revisited by the symmetry-adapted cluster configuration interaction method
- Electronic excitation spectrum of thiophene studied by symmetry-adapted cluster configuration interaction method
- Electronic excitation spectra of furan and pyrrole: Revisited by the symmetry adapted cluster-configuration interaction method
- Electronic excitation and ionization spectra of cyclopentadiene: Revisit by the symmetry-adapted cluster-configuration interaction method
- Structure of the exact wave function
- Direct determination of second-order density matrix using density equation: Open-shell system and excited state
- SAC-CI法の理論と応用 (高精度分子設計と新素材開発--機能化学の新展開をめざして) -- (種々の計算化学的手法)
- The Electronic Spectra of Ethylene
- 金属と金属酸化物表面への水素の吸着と化学反応
- オレフィンの部分酸化反応
- 金属における吸着水素と吸蔵水素の電子状態と反応性 (表面水素とバルク水素その触媒反応とのかかわり)
- 触媒の量子化学--表面・分子相互作用系の視点から (物質設計の誘惑--固体物理の新しい世界)
- パラジウム-水素分子系の化学吸着と触媒反応--モデル系に関する理論的研究 (第56回触媒討論会特集号(予稿)) -- (吸着および表面など)
- Theoretical Study on Metal NMR Chemical Shifts. Electronic Mechanism of the Xe Chemical Shift
- Theoretical Study of the Transition Energies of the Visible Absorption Spectra of [RhCl_6}^ and {RhCl_5(H_2O)]^
- Different Magnetic Properties of Charge-Transfer Complexes and Cation Radical Salts of Tetrathiafulvalene Derivatives Substituted with Imino Pyrolidine- and Piperidine-1-oxyls
- Intramolecular Spin-Spin Exchange in Cation Radicals of Tetrathiafulvalene Derivatives Substituted with Imino Pyrolidine- and Piperidine-1-oxyls
- Quantum Mechanical Influence on Flat-Band Capacitance for Metal-Oxide-Semiconductor Structures with Nanometer-Thick Silicon Oxide Film and the Impact of Oxide Charge Evaluation
- Quantum Mechanical Influence on Flat-Band Capacitance in Metal-Oxide-Semiconductor Structures with a Nanometer-Thick Silicon Oxide Film and the Impact of Oxide Charge Evaluation
- Quantum mechanical effect in temperature dependence of threshold voltage of extremely thin SOI MOSFETs
- Quantization Effect in Temperature Dependence of Threshold Voltage of Extremely-Thin SOI MOSFETs
- Color Tuning Mechanism of Human Red, Green, and Blue Cone Pigments : SAC-CI Theoretical Study
- Theoretical Study of the Ionized Electronic Structure of the Octahedral Complex MoF_6