𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Predicting CH/π Interactions with Nonlocal Density Functional Theory

✍ Scribed by Joe Hooper; Valentino R. Cooper; Timo Thonhauser; Nichols A. Romero; Frank Zerilli; David C. Langreth

Publisher
John Wiley and Sons
Year
2008
Tongue
English
Weight
82 KB
Volume
9
Category
Article
ISSN
1439-4235

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

The donor atom–π interaction of sulfur w
The donor atom–π interaction of sulfur with flavin. A density functional investigation
✍ Vincent M. Rotello 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 145 KB 👁 1 views

Thiols and sulfides interact strongly with electron-deficient aromatic systems such as flavins. Using density functional methodology, we have shown that this interaction is electrostatic in nature, with very little polarization of the sulfur electron cloud.

Molybdenum (VI) dioxodihalides: Agreemen
Molybdenum (VI) dioxodihalides: Agreement with experiment and prediction of unknown properties through density functional theory
✍ M. Torrent; P. Gili; M. Duran; M. Solà 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 177 KB

Density functional calculations are reported for the molecular structures, harmonic Ž vibrational frequencies, UVrvisible spectra, and oxo-transferability of MoO X X s 2 2 . F, Cl, Br, I . Available experimental data have been used to check the validity of the theoretical calculations. Given the goo

Interaction of anticancer drug cisplatin
Interaction of anticancer drug cisplatin with guanine: Density functional theory and surface-enhanced Raman spectroscopy study
✍ Bernd Giese; Don McNaughton 📂 Article 📅 2003 🏛 Wiley (John Wiley & Sons) 🌐 English ⚖ 199 KB 👁 2 views

## Abstract Surface‐enhanced Raman spectroscopy (SERS) in a silver sol assisted by density functional theory (DFT) calculations is shown to be a promising tool in the characterization of platinum complexes and their interaction with nucleic acid bases. This is demonstrated using cisplatin and guani

Time-dependent density-functional theory
Time-dependent density-functional theory with optimized effective potential and self-interaction correction: Application to the study of coherent control of multiple high-order harmonic generation of He atoms in mixed laser fields
✍ Xiao-Min Tong; Shih-I Chu 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 263 KB 👁 2 views

We present a time-dependent density-functional theory TDDFT with ## Ž . Ž . optimized effective potential OEP and self-interaction correction SIC for nonperturbative treatment of multiphoton and nonlinear optical processes of manyelectron systems in intense laser fields. The resulting TDOEPrKLI-SI