✦ LIBER ✦

Ab Initio and Density Functional Study on the First Hyperpolarizabilities of Squaric Acid Homologues

✍ Scribed by Wei-Wei Fu; Li-Xin Zhou

Publisher: John Wiley and Sons
Year: 2010
Tongue: English
Weight: 632 KB
Volume: 22
Category: Article
ISSN: 0256-7660
DOI: 10.1002/cjoc.20040220404

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab initio and density functional theory

Ab initio and density functional theory study of the diazene isomerization

✍ Branko S. Jursic 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 384 KB

The HF, MP2, QCISD(T), G1, G2, and G2MP2 ab initio and twenty-two density functional theory (DFT) methods were used to perform the computational studies of the syn-and cis-diazene transformation into trans-diazene. In all calculations the Gaussian type 6-311 + G(2d,2p) basis set was used. The DFT co

Ab initio and density functional theory

Ab initio and density functional theory studies of the structure, gas-phase acidity and aromaticity of tetraselenosquaric acid

✍ Li-Xin Zhou 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 458 KB 👁 2 views

Ab initio and Density Functional Calcula

Ab initio and Density Functional Calculations on the Ring-Chain Tautomerism of γ-Oxocarboxylic Acids

✍ Walter M. F. Fabian; Keith Bowden 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 275 KB 👁 1 views

A Combined Density Functional and ab ini

A Combined Density Functional and ab initio Quantum Chemical Study of the Brandi Reaction

✍ Estael Ochoa; Matthias Mann; Dirk Sperling; Jürgen Fabian 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 393 KB 👁 2 views

The Brandi reaction is the transformation of spiro[cyclopropane-1,5Ј-isoxazolidines] into tetrahydropyridones under thermal conditions. According to calculations performed by the restricted and unrestricted density functional theory and post-Hartree-Fock single-and multireference methods of ab initi

Ab initio and density functional study o

Ab initio and density functional study of the conformational space of1C4 ?-L-fucose

✍ Csonka, Gabor I.; �li�s, Krisztina; Csizmadia, Imre G. 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 213 KB 👁 2 views

The conformational space of 1 C ␣-L-fucose was searched by the MM2\*-SUMM 4 molecular mechanics conformational search technique. The molecular geometries of the first 17 structures of lowest energy were analyzed at the HFr3᎐21G, Ž . Ž .

Ab initio and density functional study o

Ab initio and density functional study of the geometrical, electronic and vibrational properties of 2,2′-bipyridine

✍ L. Ould-Moussa; M. Castellà-Ventura; E. Kassab; O. Poizat; D. P. Strommen; J. R. 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 178 KB 👁 2 views