𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Theory of non-local (pair site) reactivity from model static-density response functions

✍ Scribed by Renato Contreras; Juan Andrés; Patricia Pérez; Arie Aizman; Orlando Tapia

Book ID
105887095
Publisher
Springer
Year
1998
Tongue
English
Weight
245 KB
Volume
99
Category
Article
ISSN
1432-2234

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Computation of large systems with an eco
Computation of large systems with an economic basis set: Structures and reactivity indices of nucleic acid base pairs from density functional theory
✍ W. J. Fan; R. Q. Zhang; Shubin Liu 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 192 KB 👁 1 views

## Abstract We show here that an economic basis set can describe nucleic acid base pairs involving the hydrogen bond interactions in density functional calculations. The economic basis set in which the polarization function is added only to oxygen and nitrogen atoms of strong electronegativity can

Analyzing Pt chemical shifts calculated
Analyzing Pt chemical shifts calculated from relativistic density functional theory using localized orbitals: The role of Pt 5d lone pairs
✍ Jochen Autschbach; Shaohui Zheng 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 412 KB

Pt chemical shifts were calculated from two-component relativistic density functional theory (DFT). The shielding tensors were analyzed by using a recently developed method to decompose the spin-orbit DFT results into contributions from spin-free localized orbitals (here: natural localized molecular