✦ LIBER ✦

On the composition and atomic arrangement of calcium-deficient hydroxyapatite: An ab-initio analysis

✍ Scribed by Dirk Zahn; Oliver Hochrein

Book ID: 104030135
Publisher: Elsevier Science
Year: 2008
Tongue: English
Weight: 824 KB
Volume: 181
Category: Article
ISSN: 0022-4596
DOI: 10.1016/j.jssc.2008.03.035

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Effect of phase transformations during s

Effect of phase transformations during synthesis on the chemical composition and structure of calcium-deficient hydroxyapatite

✍ N. V. Kitikova; I. L. Shashkova; Yu. G. Zonov; O. A. Sycheva; A. I. Rat’ko 📂 Article 📅 2007 🏛 SP MAIK Nauka/Interperiodica 🌐 English ⚖ 257 KB

On the origin of Baeyer strain in molecu

On the origin of Baeyer strain in molecules – an ab initio and DFT analysis

✍ D. Barić; Z. B. Maksić 📂 Article 📅 2005 🏛 Springer 🌐 English ⚖ 154 KB

Relaxation of the (1 1 1) surf

Relaxation of the (1 1 1) surface of δ-Pu and effects on atomic adsorption: An ab initio study

✍ Raymond Atta-Fynn; Asok K. Ray 📂 Article 📅 2007 🏛 Elsevier Science 🌐 English ⚖ 735 KB

The computational formalism of the full-potential all-electron linearized augmented plane wave plus local orbitals (FP-LAPW+lo) method has been employed to study the relaxation of the d-Pu(1 1 1) surface and the consequent effects for atomic adsorption of C, N, and O atoms on this surface. The under

Influence of intermolecular amide hydrog

Influence of intermolecular amide hydrogen bonding on the geometry, atomic charges, and spectral modes of acetanilide: An ab initio study

✍ J. Binoy; N. B. Prathima; C. Murali Krishna; C. Santhosh; I. Hubert Joe; V. S. J 📂 Article 📅 2006 🏛 Springer 🌐 English ⚖ 209 KB

ab initio calculations and thermochemica

ab initio calculations and thermochemical analysis on C1 atom abstractions of chlorine from chlorocarbons and the reverse alkyl abstractions: Cl2 + R· ↔ Cl· + RCl

✍ Jongwoo Lee; Joseph W. Bozzelli; J. P. Sawerysyn 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 523 KB

Thermodynamic properties and Cp(T ) from 300 to for re-(⌬H Њ , S Њ 1500 K) f(298) (298) actants, adducts, transition states, and products in reactions of CH 3 and C 2 H 5 with Cl 2 are calculated using CBSQ//MP2/6-311G(d,p). Molecular structures and vibration frequencies are determined at the MP2/6-

Stereoelectronic interaction effects (as

Stereoelectronic interaction effects (associated with the anomeric effects) on the conformational properties of 2-methylaminotetrahydropyran, 2-methylaminotetrahydrothiopyran, 2-methylaminotetrahydroselenopyran and their analogous containing P and As atoms: An Ab initio study and NBO analysis

✍ Davood Nori-Shargh; Hooriye Yahyaei 📂 Article 📅 2009 🏛 Elsevier Science 🌐 English ⚖ 318 KB