✦ LIBER ✦

Structure and magnetic resonance parameter of oxygen species on MgO surfaces. Modelling and quantum chemical investigations

✍ Scribed by I.D. Mikheikin; I.A. Abronin; I.K. Vorontsova

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 562 KB
Volume: 115
Category: Article
ISSN: 0927-7757
DOI: 10.1016/0927-7757(96)03657-6

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Quantum chemical and nuclear magnetic re

Quantum chemical and nuclear magnetic resonance spectral studies on molecular properties and electronic structure of palmatine molecule

✍ A.N. Tripathi; Kushuma Bisht; P.P. Thankachan; Ritu Barthwal 📂 Article 📅 2008 🏛 Elsevier Science 🌐 English ⚖ 482 KB

The structural and electronic properties of palmatine have been studied extensively using Density Functional Theory (DFT) employing B3LYP exchange correlation in the gas phase and in the solvent phase. The geometries of the molecule have been fully optimized at B3LYP/6-311G \*\* level of theory. The

Quantum chemical and nuclear magnetic re

Quantum chemical and nuclear magnetic resonance spectral studies on molecular properties and electronic structure of berberine and berberrubine

✍ A. N. Tripathi; Lata Chauhan; P. P. Thankachan; Ritu Barthwal 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 332 KB

## Abstract The structural and electronic properties of berberine and berberrubine have been studied extensively using density functional theory (DFT) employing B3LYP exchange correlation. The geometries of these molecules have been fully optimized at the B3LYP/6‐311G\*\* level. The chemical shift

Chemisorption of hydrogen and oxygen ato

Chemisorption of hydrogen and oxygen atoms on a cobalt surface: A quantum chemical cluster model study

✍ Ole Swang; Knut Faegri Jr.; Odd Gropen; Ulf Wahlgren 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 618 KB

The chemisorption of atomic hydrogen and oxygen on a cobalt surface has been studied on a five-atom cluster model using one-electron effective core potential ( l e -E c p ) and all-electron calculations at the ab initio SCF and MCPF levels. Also, density functional calculations have been carried out

Effective modeling of intrinsic and envi

Effective modeling of intrinsic and environmental effects on the structure and electron plaramagnetic resonance parameters of nitroxides by an integrated quantum mechanical/molecular mechanics/polarizable continuum model approach

✍ R. Improta; A. di Matteo; V. Barone 📂 Article 📅 2000 🏛 Springer 🌐 English ⚖ 124 KB

Solvation model induced structural chang

Solvation model induced structural changes in peptides. A quantum chemical study on Ramachandran surfaces and conformers of alanine diamide using the polarizable continuum model

✍ Ilona Hudáky; Péter Hudáky; András Perczel 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 289 KB 👁 1 views

## Abstract Potential energy surfaces of the model peptide HCO‐L‐Ala‐NH~2~ were calculated using polarizable continuum model (PCM) for the description of aqueous solution at RHF/3‐21G, RHF/6‐31+G(d), and B3LYP/6‐31+G(d) levels of theory. Energy minima were optimized at all three levels as well as a

Investigation on quantitative relationsh

Investigation on quantitative relationship between chemical shift of carbon-13 nuclear magnetic resonance spectra and molecular topological structure based on a novel atomic distance–edge vector (ADEV)

✍ Shushen Liu; Hailing Liu; Banmei Yu; Chenzhong Cao; Shengshi Zhiliang Li 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 100 KB 👁 2 views