𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A DFT Study of the Interaction between Microhydrated Anions and Naphthalendiimides

✍ Scribed by Alba Campo-Cacharrón; Prof. Enrique M. Cabaleiro-Lago; Prof. Jesús Rodríguez-Otero


Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
689 KB
Volume
13
Category
Article
ISSN
1439-4235

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


An ab initio and DFT study of the intera
✍ Humberto Soscún; Olga Castellano; Javier Hernandez; Federico Arrieta; Yaneth Ber 📂 Article 📅 2007 🏛 Elsevier Science 🌐 English ⚖ 373 KB

The interaction of ethanethiol (C 2 H 5 SH) with a model cluster of three tetrahedral zeolite sites (T3) and a larger zeolite model represented by a 12-membered ring with one hydroxyl Brönsted acid site (T12), has been investigated by Hartree-Fock (HF) and the B3LYP approach of the density functiona

A CSOV study of the difference between H
✍ Jean-Philip Piquemal; Antonio Marquez; Olivier Parisel; Claude Giessner–Prettre 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 185 KB 👁 1 views

## Abstract Intermolecular interaction energy decompositions using the Constrained Space Orbital Variation (CSOV) method are carried out at the Hartree–Fock level on the one hand and using DFT with usual GGA functionals on the other for a number of model complexes to analyze the role of electron co

A DFT Study of the Nitric Oxide and Tyro
✍ Konstantinos D. Papavasileiou; Theodora D. Tzima; Yiannis Sanakis; Vasilios S. M 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 503 KB

## Abstract The present study employs a complete theoretical investigation, at the B3LYP/cc‐pVTZ level of theory, of the interactions between the tyrosyl radical and nitric oxide, exploring in detail the nitrotyrosine formation radical mechanism. Tyrosyl radicals play an essential role in catalytic