𝔖 Bobbio Scriptorium

✦ LIBER ✦

Electronic structure and magnetism in XxW1−xO3 (X=Nb,V,Re) from supercell calculations

✍ Scribed by T. Jarlborg

Book ID: 114226387
Publisher: Elsevier Science
Year: 2003
Tongue: English
Weight: 124 KB
Volume: 267
Category: Article
ISSN: 0304-8853
DOI: 10.1016/s0304-8853(03)00379-2

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

X-ray photoelectron study and first prin

X-ray photoelectron study and first principle calculations of the electronic structure of PbFe1/2Nb1/2O3 single crystal in the ferroelectric and paraelectric phases

✍ Kozakov, A.T.; Polozhentsev, O.E.; Soldatov, A.V.; Googlev, K.A.; Nikolsky, A.V. 📂 Article 📅 2013 🏛 Elsevier Science 🌐 English ⚖ 996 KB

Electronic structure of a PbFe1/2Nb1/2O3

Electronic structure of a PbFe1/2Nb1/2O3single crystal in the ferroelectric and paraelectric states, according to X-Ray photoelectron spectroscopy data and first principle calculations

✍ Kozakov, A. T.; Polozhentsev, O. E.; Soldatov, A. V.; Guglev, K. A.; Raevskii, I 📂 Article 📅 2012 🏛 Allerton Press Inc 🌐 English ⚖ 216 KB

Electrophilic and oxidative chemistry of

Electrophilic and oxidative chemistry of pyrene and its non-alternant isomers: theoretical (DFT, GIAO-NMR, NICS) study of protonation carbocations and oxidation dications from pyrene, azupyrene (dicyclopenta[ef,kl]heptalene) and dicyclohepta[ed,gh]pentaleneElectronic supplementary information (ESI) available: Table S1: Electronic energies (E), zero point energies (ZPE) and Gibbs free energies (G) obtained from DFT calculations for the studied molecules and cations at B3LYP/6-31G(d) level. Figs. S1, S8 and S10 and Tables S2?S14: Optimized structures and Cartesian coordinates for 1, 1aH+, 1bH22+, 12+, 2, 2aH+, 2aH22+, 22+, 3, 3cH+, 3eH22+ and 32+. Figs. S2, S3 and S4: Computed 13C NMR chemical shifts and NPA-derived charges for 1aH+, 122+ and 12+. Fig. S5: Experimental 13C NMR chemical shifts for 1aH+ and 12+. Figs. S6, S7, and S12: HOMO?LUMO forms in the oxidation dications. Figs. S9 and S11: Bond-lengths in X-ray derived and computed structures for 2 and 3. See http://www.rsc.org/suppdata/ob/b4/b405009f/

✍ Okazaki, Takao; Laali, Kenneth K. 📂 Article 📅 2004 🏛 Royal Society of Chemistry 🌐 English ⚖ 409 KB