Configurational stability of chiral lithiated cyclopropylnitriles: A density functional study

On the Relative Stabilities of Singlet a

On the Relative Stabilities of Singlet and Triplet Oxyallyl and Cyclopropanone: A Density Functional Study

✍ B. Andes Hess; Jr.; Lidia Smentek 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 221 KB 👁 2 views

Density functional calculations (B3LYP/6-31G\*) have been results of these calculations, when compared to those obtained with more sophisticated multi-determinant calcu-carried out for cyclopropanone and the singlet and triplet electronic states of oxyallyl, as well as for several bicyclic lations p

A Density Functional Study of Phosphorus

A Density Functional Study of Phosphorus Nitride P3N5: Refined Geometries, Properties, and Relative Stability of α-P3N5 and γ-P3N5 and a Further Possible High-Pressure Phase δ-P3N5 with Kyanite-Type Structure

✍ Peter Kroll; Wolfgang Schnick 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 178 KB 👁 2 views

A Density Functional Study of Phosphorus

A Density Functional Study of Phosphorus Nitride P3N5: Refined Geometries, Properties, and Relative Stability of α-P3N5 and γ-P3N5 and a Further Possible High-Pressure Phase δ-P3N5 with Kyanite-Type Structure.

✍ Peter Kroll; Wolfgang Schnick 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 30 KB 👁 2 views

Density functional theory study of the s

Density functional theory study of the structures and stabilities of CuO3.0.CO;2-A/asset/equation/tex2gif-ueqn-1.gif?v=1&t=h5o28ngk&s=9862d64a9e75365110994a86b71266cf2b7722a2" class="inlineGraphic"> and CuO3

✍ Zexing Cao; Miquel Solà; Hui Xian; Miquel Duran; Qianer Zhang 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 171 KB 👁 2 views

Hybrid density functional theory calculations on the structures, vibrational frequencies, electron binding and dissociation energies, and bonding properties of CuO - 3 and CuO 3 species have been carried out. Stable isomers containing an O 3 subunit and composed of O 2 bound to CuO have been located