✦ LIBER ✦

Structures and interactions in N-methylacetamide-water mixtures studied by IR spectra and density functional theory

✍ Scribed by Rong Zhang; Haoran Li; Yi Lei; Shijun Han

Publisher: Elsevier Science
Year: 2004
Tongue: English
Weight: 266 KB
Volume: 693
Category: Article
ISSN: 0022-2860
DOI: 10.1016/j.molstruc.2004.01.035

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Molecular association in deuterated liqu

Molecular association in deuterated liquid N-methylacetamide–water complex: Neutron diffraction and density functional theory study

✍ Sahbi Trabelsi; Salah Nasr; Mohamed Bahri; Marie-Claire Bellissent-Funel 📂 Article 📅 2007 🏛 Elsevier Science 🌐 English ⚖ 401 KB

Density functional theory study on molec

Density functional theory study on molecular structure and vibrational IR spectra of isocytosine

✍ Józef S. Kwiatkowski; Jerzy Leszczynski 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 178 KB 👁 2 views

Density functional theory with the combined Becke3-LYP exchange᎐correlation energy w Ž . x Ž . functional DFT B3-LYP method using the 6-31G d, p basis set is applied to predict Ž . molecular parameters geometries, rotational constants, dipole moments and vibrational Ž . IR spectra harmonic wavenumb

Density functional theory study and vibr

Density functional theory study and vibrational analysis of FT-IR and FT-Raman spectra of N-hydroxyphthalimide

✍ V. Krishnakumar; M. Sivasubramanian; S. Muthunatesan 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 126 KB 👁 1 views

Theoretical studies of electronic struct

Theoretical studies of electronic structures, absorption and emission spectra in cyclometalated phenylpyridine Ir(III) complex and its derivatives using density functional theory

✍ Xiaodong Liu; Jikang Feng; Aimin Ren; Li Yang; Bing Yang; Yuguang Ma 📂 Article 📅 2006 🏛 Elsevier Science 🌐 English ⚖ 159 KB

Density functional theory studies on mol

Density functional theory studies on molecular structure and IR spectra of 9-methyladenine: A scaled quantum mechanical force field approach

✍ Ying Xue; Daiqian Xie; Guosen Yan 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 439 KB 👁 2 views

Density functional theory with the combined Becke's three-parameter exchange functional in combination with the Lee, Yang, and Parr correlation functional (B3LYP) exchange-correlation energy functions using the 6-31G \* basis set was applied to study the structures and vibrational infrared (IR) spec

The Use of Density Functional Theory in

The Use of Density Functional Theory in the Study of Metal—Ligand Interactions: Some Studied Cases

✍ M. Belcastro; S. Chiodo; O. Kondakova; M. Leopoldini; T. Marino; M. C. Michelini 📂 Article 📅 2004 🏛 John Wiley and Sons ⚖ 10 KB 👁 2 views

## Abstract For Abstract see ChemInform Abstract in Full Text.