| Contributors |
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| Preface |
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Theoretical Analysis of X-Ray and Electron Spectra by DV-X&alpya; Method |
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1 | (30) |
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Extended Analysis of Satellite Structures in Particle Induced X-Ray Emission Spectra Using Molecular Orbital Calculations |
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31 | (26) |
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XANES Spectral Changes for Discotic Liquid Crystals of Bis[1,2-bis(3,4-dioctyloxyphenyl) Ethanedione Dioximato] Ni(II) |
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57 | (12) |
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Separation of the Effects of Charge Transfer, Covalency, and Electron Correlations on the Multiplet Structure of Ruby Based on First-Principles Cluster Calculations |
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69 | (16) |
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First-Principles Calculation for Multiplet Structure of Emerald |
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85 | (12) |
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The Effect of Intrinsic Trigonal Distortion on the Multiplet Structures of Ruby and Emerald |
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97 | (14) |
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Assignment of Ce XANES Spectra for CeO2 and CeO1.75 and Effect of Oxygen Vacancy |
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111 | (16) |
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CO Shakeup Calculations with the DV-Xα Method |
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127 | (12) |
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Kβ/Kα X-Ray Intensity Ratios in 3d Elements by Photionization and Electron-Capture Decay |
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139 | (14) |
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A Structural Study of Dibromo(1,4,8,11-tetraazacyclotetradecane) Copper(II) and Diaqua(1,4,8,11-tetraazacyclotetradecane) Copper(II) Difluoride Four Hydrate Complexes in Crystal and in Aqueous Solution by X-Ray Absorption Near Edge Structure Measurements and DV-Xα Calculations |
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153 | (10) |
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A Method of Incorporating the Composition into the Calculation of the OKα X-Ray Emission Spectrum of the Glassy State SiO2-Na2O Binary Slag with the DV-Xα Molecular Orbital Calculation |
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163 | (16) |
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The Electronic States in Ca-Doped BaTiO3 Ceramics |
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179 | (14) |
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Characteristics of Electronic Structures in Hydrogen Storage Alloys |
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193 | (20) |
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Application of DV-Xα Calculations in Ceramics Science |
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213 | (16) |
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Prediction of Change in the Work Functions Due to Stacking Faults in Mg, Ti, Co, Cu, and Zn |
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229 | (8) |
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Analysis of Chemical Bond in Metal Clusters. I. Alkali Metal and Alkaline Earth Metals |
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237 | (18) |
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Electronic Structure Calculations to Determine the Effects of Impurities on Ceramic Properties |
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255 | (16) |
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Embedded Cluster Models for Electronic States of Silicate Glasses |
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271 | (20) |
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Electronic Structure of Ti4O7 Using DV-Xα Cluster Calculation Method |
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291 | (10) |
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The Electronic Structures of Graphite and Fullerene and Their Compounds |
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301 | (10) |
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Atomic-Number Dependence of Relativistic Effects on Chemical Bonding |
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311 | (14) |
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Relativistic Density Functional Calculations for Potential Energy Curves of Uranyl Nitrate Hydrate |
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325 | (10) |
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Electronic Structures and Chemical Bonding of Actinyl Nitrates Dihydrates |
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335 | (18) |
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Molecular-Dynamics Simulations of Gold Clusters |
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353 | (12) |
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Bond Index and Energy Partition Method for DV-Xα |
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365 | (10) |
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On Role of the 3d Atomic Orbital in the Chemical Bonding of Sulfur Fluorides |
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375 | (10) |
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| Index |
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385 | |
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