Literature DB >> 22175316

The use of global and local molecular parameters for the analysis of the gas-phase basicity of amines.

W Yang, W J Mortier.   

Abstract

Entities:  

Year:  1986        PMID： 22175316     DOI： 10.1021/ja00279a008

Source DB:  PubMed          Journal:  J Am Chem Soc        ISSN： 0002-7863            Impact factor:   15.419


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  116 in total

1.  A QSAR study of radical scavenging antioxidant activity of a series of flavonoids using DFT based quantum chemical descriptors--the importance of group frontier electron density.

Authors:  Ananda Sarkar; Tapas Ranjan Middya; Atish Dipnakar Jana
Journal:  J Mol Model       Date:  2011-11-13       Impact factor: 1.810

2.  DFT study of glucose based glycolipid crown ethers and their complexes with alkali metal cations Na(+) and K(+).

Authors:  Hockseng Nguan; Sara Ahmadi; Rauzah Hashim
Journal:  J Mol Model       Date:  2012-07-03       Impact factor: 1.810

3.  Potential use of some metal clusters as hydrogen storage materials--a conceptual DFT approach.

Authors:  Santanab Giri; Arindam Chakraborty; Pratim Kumar Chattaraj
Journal:  J Mol Model       Date:  2010-06-16       Impact factor: 1.810

4.  Using the general-purpose reactivity indicator: challenging examples.

Authors:  James S M Anderson; Junia Melin; Paul W Ayers
Journal:  J Mol Model       Date:  2016-02-16       Impact factor: 1.810

5.  CHIH-DFT determination of the molecular structure infrared spectra, UV spectra and chemical reactivity of three antitubercular compounds: Rifampicin, Isoniazid and Pyrazinamide.

Authors:  Alejandra Favila; Marco Gallo; Daniel Glossman-Mitnik
Journal:  J Mol Model       Date:  2007-01-27       Impact factor: 1.810

6.  Towards the design of cyclooxygenase (COX) inhibitors based on 4',5 di-substituted biphenyl acetic acid molecules: a QSAR study with a new DFT based descriptor - nucleus independent chemical shift.

Authors:  Ananda Sarkar; Golam Mostafa
Journal:  J Mol Model       Date:  2009-03-06       Impact factor: 1.810

7.  DFT-based QSAR and QSPR models of several cis-platinum complexes: solvent effect.

Authors:  Pubalee Sarmah; Ramesh C Deka
Journal:  J Comput Aided Mol Des       Date:  2009-03-24       Impact factor: 3.686

8.  Chemical sensors based on N-substituted polyaniline derivatives: reactivity and adsorption studies via electronic structure calculations.

Authors:  Larissa O Mandú; Augusto Batagin-Neto
Journal:  J Mol Model       Date:  2018-06-09       Impact factor: 1.810

9.  Understanding the comparative molecular field analysis (CoMFA) in terms of molecular quantum similarity and DFT-based reactivity descriptors.

Authors:  Alejandro Morales-Bayuelo; Ricardo A Matute; Julio Caballero
Journal:  J Mol Model       Date:  2015-05-28       Impact factor: 1.810

10.  Density functional study of structures and electron affinities of BrO₄F/BrO₄F-.

Authors:  Liangfa Gong; Jieming Xiong; Xinmin Wu; Chuansong Qi; Wei Li; Wenli Guo
Journal:  Int J Mol Sci       Date:  2009-07-08       Impact factor: 6.208
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