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紙図書
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- 内容細目... Approximating Molecular Schrödinger Eq......ity Functional Theory Part 3. INSIGH......OM INFORMATION THEORY Elements of Information Theory Schrödinger Eq......om Information Theory Orbital Communication Theory of the Chemica......L CONCEPTS FOR MOLECULAR STRUCTURE AND ......om information theory pt. 4. Chemical concepts for molecular structure and reactivity.
- 件名Quantum chemistry. Molecular structure.
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- 内容細目...um Information Theory for Quantum Co......o Ogawa 著 High-Orbital Exciton-Polari......iconductor and Molecular Spin Qubits Sp......o Kitagawa ほか著 Molecular Spin Qubits Shigeaki Nakazawa...
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- 参照...ed on fragment molecular orbital method A novel......ed on fragment molecular orbital method Develop......ected fragment molecular orbital (FMO4) method ......lated fragment-molecular-orbital calculations for biomolecular and nano systems Theory and Calculatio......n the fragment molecular orbital method RI-MP2 ......g the Fragment Molecular Orbital Method <Review......hodによるfragment molecular orbital法の高速化
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- 要約等... i.e., nuclear orbital plus molecular orbital (NOMO) method,......usly. The NOMO theory is an exact theory for the non‐BO......t perturbation theory to the NOMO method. The excit...
- 件名...ics Atomic and Molecular Physics, and Optics
- 参照...iconfiguration theory for describing molecular dynamics in di......ussian-nuclear orbital plus molecular orbital theory The divide-and......sed on nuclear orbital plus molecular orbital theory for the effici......rn-Oppenheimer theory: Combination o......od and nuclear orbital plus molecular orbital theory Quantum chemis......ussian–nuclear orbital plus molecular orbital theory: Incorporation......tation of Intermolecular Geometric Isot......Bonds: Nuclear Orbital plus Molecular Orbital Study 化学原理の発見：縮重系励起の対称則 日本コンピ...
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- 参照Direct Observation of Molecular Orbitals Using Synchrotron X-ray Diff...
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- 要約等...elf-consistent theory has been used to calculate eq...
- 参照...yl Disulfide A Molecular Orbital Study of the Electronic Struc...
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- 要約等<jats:p>A semiempirical theory of transition energies and molecular excited-state ......avefunction is approximated by a single d......sing a virtual orbital obtained from ......guration. This theory represents a s......description of molecular spectra. Results are presente...
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- 参照...S AND GROUP OR ORBITAL ELECTRONEGATIVITIES
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- 要約等<jats:p>A new approximate self-consisten......termination of molecular orbitals for all valence electrons of...
- 参照...iplet States A Molecular Orbital Study of the C...... the Localized Molecular Orbitals. I. Interacti......ween Lone-pair Orbitals in Azines: Py......with Localized Orbitals The Analysis ...... Effect on the Molecular and Electronic......variant Atomic Orbitals-Molecular Orbital Theory Using INDO and......n of an MC-SCF Theory to Organic Che......d Hartree-Fock Theory Photodimerizat......al Schiff-Base Theory of the Relatio......omparison with Molecular Orbital Calculation Theory of Retinal and......gular Se Helix Theory of Formamide a...... Approximation Molecular Model
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- 要約等... discussion of approximate methods for ob......elf-consistent molecular orbitals for all valen...... in π-electron theory) without furth...... of the atomic orbital basis set such......cement of s, p orbitals by hybrids. The behavior of approximate methods in thi......s among atomic orbitals on a given at......mpler but more approximate) involves the ......ly products of orbitals on different atoms being neg...
- 参照...nsideration of Molecular Photoelectron ......nd Acetamide A Molecular Orbital Study on the N......nsistent-Field Molecular Orbital Approach The L......-Empirical SCF Molecular Orbital Treatment for ......mall Molecules Molecular Orbital Treatment of N......Oxide Radicals Molecular Orbital Treatment of N...... CNDO Method A Molecular Orbital Study on the E...... the Localized Molecular Orbitals. I. Interacti......ween Lone-pair Orbitals in Azines: Py......yridone by the Molecular Orbital Method Assessm......semi-empirical molecular orbital calculations f......nd Complexes A Molecular Orbital Study of the Electrophilicity...
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- 参照...lic Carbanions Molecular conformations of 4-aminomethy...
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- 要約等...ance of the 3d orbitals of these elements to molecular properties. An......ence of the 3d orbitals is carried ou......n which the 3d orbitals are somewhat ......o best predict molecular geometries, di......constants. The molecular dipole moments......on, while most molecular geometries are......sion of atomic orbitals of d symmetry.</jats:p>
- 参照... the 3<i>d</i> Orbitals X-Ray Photoel......f Halomethanes Molecular Orbital Study on the H......nalysis of the Molecular Vibration by the Molecular Orbital Method. I. App......x</i> Polymers Molecular orbital study (CNDO/2)......yl Derivatives Molecular orbital study (CNDO/2) of atomic char...
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- 要約等<jats:p>The approximate self-consistent molecular orbital method with co......d to calculate molecular orbitals for the valen......tomics lead to molecular orbitals and electron distributions i...
- 参照... Biphenyl Bond Orbital Calculations o......nsiderations A Molecular Orbital Study on the N......nsistent-Field Molecular Orbital Approach The L......-Empirical SCF Molecular Orbital Treatment for ......mall Molecules Molecular Orbital Treatment of N......ulating Löwdin Orbitals Molecular Orbital Study on the H......O–HCl System A Molecular Orbital Study on the E...... the Localized Molecular Orbitals. I. Interacti......ween Lone-pair Orbitals in Azines: Py......yridone by the Molecular Orbital Method Silicon......Electronic and molecular structures of poly(hydroxymet...
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- 要約等<jats:p>The approximate self-consistent molecular orbital theory with complete ......nd angles. The theory leads to calculated equilibri...
- 参照Semi-Empirical SCF Molecular Orbital Treatment for ......on Spectra and Orbital Structures of ......derations Intramolecular Hydrogen Bond ......roxybiphenyl A Molecular Orbital Study on the P...... Acid System A Molecular Orbital Study on the N......Clusters Using Molecular Orbital Calculations Q......nsistent-Field Molecular Orbital Approach Struc......ring Compounds Molecular Orbital Treatment of N......HX Derivatives Molecular Orbital Treatment of N......on Diffraction Molecular Structure of P......f Halomethanes Molecular Orbital Study on the H......ted Benzenes A Molecular Orbital Study on the E...... the Localized Molecular Orbitals. I. Interactions bet...