✦ LIBER ✦

Ab initio g-tensor calculations of hydrogen bond effects on a nitroxide spin label

✍ Scribed by Maria Engström; Rikard Owenius; Olav Vahtras

Book ID: 108312283
Publisher: Elsevier Science
Year: 2001
Tongue: English
Weight: 97 KB
Volume: 338
Category: Article
ISSN: 0009-2614
DOI: 10.1016/s0009-2614(01)00311-6

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab initio SCF and mølleb-plesset calcula

Ab initio SCF and mølleb-plesset calculations on the hydrogen bond in hydrogen malonate: effects of neighbour ions and polarizable medium

✍ J. Mavri; M. Hodošček; D. Hadži 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 726 KB

Analysis of the effect of substitution o

Analysis of the effect of substitution on the intramolecular hydrogen bond of malonaldehyde by ab initio calculations at the 3–21G level

✍ Miguel A. Ríos; Jesus Rodríguez 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 682 KB

Some calculations of solvent effects on

Some calculations of solvent effects on one bond NC spin–spin couplings

✍ S. N. Shargi; G. A. Webb 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 288 KB

## Abstract The solvaton model, incorporating INDO parameters and commonly encountered perturbation procedures, is employed to obtain the variation of ^1^__J__(N≡C) as a function of the dielectric of the medium (ϵ) for some cyanides and isocyanides. In all cases considered ^1^__J__(N≡C) is predicte

Influence of Solvent Polarity and Hydrog

Influence of Solvent Polarity and Hydrogen Bonding on the EPR Parameters of a Nitroxide Spin Label Studied by 9-GHz and 95-GHz EPR Spectroscopy and DFT Calculations

✍ Owenius, Rikard; Engström, Maria; Lindgren, Mikael; Huber, Martina 📂 Article 📅 2001 🏛 American Chemical Society 🌐 English ⚖ 135 KB

Effect of intermolecular hydrogen bondin

Effect of intermolecular hydrogen bonding on the molecular structures of imidazole and 1,2,4-triazole: A study by ab initio molecular orbital calculations

✍ Fabio Ramondo; Luigi Bencivenni; Gustavo Portalone; Aldo Domenicano 📂 Article 📅 1994 🏛 Springer 🌐 English ⚖ 496 KB

The effect of hydrogen bonding on struct

The effect of hydrogen bonding on structural parameters III a supplementary ab initio study of the formamide—water complex

✍ Tor Ottersen; Harald H. Jensen 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 211 KB