✦ LIBER ✦

ChemInform Abstract: Ab-initio Simulations of Materials Using VASP: Density-functional Theory and Beyond

✍ Scribed by Juergen Hafner

Publisher: John Wiley and Sons
Year: 2008
Weight: 15 KB
Volume: 39
Category: Article
ISSN: 0931-7597
DOI: 10.1002/chin.200847275

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.

📜 SIMILAR VOLUMES

ChemInform Abstract: Ab initio Simulatio

ChemInform Abstract: Ab initio Simulations of Chemical Reactions in Nanostructured Carbon Materials

✍ Erik E. Santiso; Liping Huang; Milen K. Kostov; Aaron M. George; Keith E. Gubbin 📂 Article 📅 2011 🏛 John Wiley and Sons ⚖ 18 KB

ChemInform Abstract: Analysis of Substit

ChemInform Abstract: Analysis of Substituent Effects on the Claisen Rearrangement with ab initio and Density Functional Theory.

✍ V. AVIYENTE; H. Y. YOO; K. N. HOUK 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 24 KB 👁 2 views

ChemInform Abstract: Pericyclic versus P

ChemInform Abstract: Pericyclic versus Pseudopericyclic 1,5-Electrocyclization of Iminodiazomethanes. An ab initio and Density Functional Theory Study.

✍ W. M. F. FABIAN; V. A. BAKULEV; C. O. KAPPE 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 27 KB

ChemInform Abstract: Ab initio and Densi

ChemInform Abstract: Ab initio and Density Functional Electronic Structure Study of Molybdenum Oxide Clusters

✍ Athanassios C. Tsipis 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 28 KB 👁 3 views

A study of nitrogen oxides by using dens

A study of nitrogen oxides by using density functional theory and their comparison with ab initio and experimental data

✍ Branko S. Jursic 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 459 KB 👁 2 views

Ab initio and density functional theory (DFT) methods have been applied to generated geometries of chemical systems built only from nitrogen and oxygen. The results of hybrid, local, and nonlocal DFT methods were compared with ab initio HF and MP2 methods. The suitability of DFT methods for modeling

ChemInform Abstract: Ab initio and Densi

ChemInform Abstract: Ab initio and Density Functional Theory Study of the Geometric Structure, Vibrational Frequency, Torsional Potential, and Isomerization of Dichlorodisulfane (ClSSCl).

✍ Debananda Das; Scott L. Whittenburg 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 24 KB 👁 2 views