✦ LIBER ✦

Theoretical study onβ-aminoacroleine; Density functional theory, atoms in molecules theory and natural bond orbitals studies

✍ Scribed by HEIDAR RAISSI, MEHDI YOOSEFIAN, EFFAT MOSHFEGHI, FARZANEH FARZAD

Book ID: 113094162
Publisher: Indian Academy of Sciences,Royal Society of Chemistry
Year: 2012
Tongue: English
Weight: 303 KB
Volume: 124
Category: Article
ISSN: 0253-4134
DOI: 10.1007/s12039-011-0212-2

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Halogen bonding: a theoretical study bas

Halogen bonding: a theoretical study based on atomic multipoles derived from quantum theory of atoms in molecules

✍ Jahromi, H. J.; Eskandari, K. 📂 Article 📅 2012 🏛 Springer 🌐 English ⚖ 424 KB

Vibrational spectroscopic studies and Na

Vibrational spectroscopic studies and Natural Bond Orbital analysis of 4,6-dichloro-2-(methylthio)pyrimidine based on density functional theory

✍ V. Balachandran; A. Lakshmi; A. Janaki 📂 Article 📅 2011 🏛 Elsevier Science 🌐 English ⚖ 381 KB

Density functional theory calculations o

Density functional theory calculations of magnetic coupling in systems containing organic molecules and transition metal atoms: natural magnetic orbital analysis

✍ I. Lado-Touriño; F. Tsobnang 📂 Article 📅 1998 🏛 Elsevier Science 🌐 English ⚖ 580 KB

Study of chemical bonding in H2 and HF m

Study of chemical bonding in H2 and HF molecules: Wave function and density functional theory (DFT) parameters approach

✍ P. Kolandaivel; N. Suba; K. Senthilkumar 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 229 KB 👁 2 views

Balint Kurti's Fourier grid Hamiltonian method is employed to obtain the molecular wave function and equilibrium bond length for H 2 and HF molecules. The density functional theory parameter, namely, the chemical hardness (η) value, was determined for some diatomic hydride molecules using this wave

A theoretical vibrational spectroscopic

A theoretical vibrational spectroscopic study with density functional theory and force field refinement calculation methods on free 4-aminopyrimidine molecule

✍ K. Balci; S. Akyuz 📂 Article 📅 2005 🏛 Elsevier Science 🌐 English ⚖ 423 KB

The three-center-four-electron (3c-4e) b

The three-center-four-electron (3c-4e) bond nature revisited. An atoms-in-molecules theory (AIM) and ELF study

✍ José Molina Molina; José A. Dobado 📂 Article 📅 2001 🏛 Springer 🌐 English ⚖ 277 KB