Literature DB >> 16218568

Description of electron delocalization via the analysis of molecular fields.

Gabriel Merino1, Alberto Vela, Thomas Heine.   

Abstract

Year:  2005        PMID： 16218568     DOI： 10.1021/cr030086p

Source DB:  PubMed          Journal:  Chem Rev        ISSN： 0009-2665            Impact factor:   60.622


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  14 in total

1.  A MP2 and DFT study of the aromatic character of polyphosphaphospholes. Is the pyramidality the only factor to take into consideration?

Authors:  Daniela Josa; Angeles Peña-Gallego; Jesús Rodríguez-Otero; Enrique M Cabaleiro-Lago
Journal:  J Mol Model       Date:  2010-09-02       Impact factor: 1.810

2.  A comparative study of the aromaticity of pyrrole, furan, thiophene, and their aza-derivatives.

Authors:  Kalbinur Najmidin; Ablikim Kerim; Paruza Abdirishit; Horigul Kalam; Tursungul Tawar
Journal:  J Mol Model       Date:  2013-05-29       Impact factor: 1.810

3.  Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bonds.

Authors:  Kittusamy Senthilkumar; Jon I Mujika; Kara E Ranaghan; Frederick R Manby; Adrian J Mulholland; Jeremy N Harvey
Journal:  J R Soc Interface       Date:  2008-12-06       Impact factor: 4.118

4.  First-Principles Prediction of Enthalpies of Formation for Polycyclic Aromatic Hydrocarbons and Derivatives.

Authors:  Thomas C Allison; Donald R Burgess
Journal:  J Phys Chem A       Date:  2015-11-09       Impact factor: 2.781

5.  On understanding the chemical origin of band gaps.

Authors:  J Contreras-García; Carlos Cardenas
Journal:  J Mol Model       Date:  2017-08-25       Impact factor: 1.810

6.  Shielding cone behavior in the spherical aromatic He@C606-: origin of the record for the most shielded encapsulated 3He nucleus and comparison to He@C706.

Authors:  Johanna Camacho Gonzalez; Alvaro Muñoz-Castro
Journal:  J Mol Model       Date:  2019-10-25       Impact factor: 1.810

7.  Planar ten-membered 10-π-electron aromatic (CH)5(XH)5 {X = Ge, Sn} systems.

Authors:  Sukanta Mondal; Pallavi Sarkar; Alvaro Muñoz-Castro
Journal:  J Mol Model       Date:  2018-08-31       Impact factor: 1.810

8.  Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential.

Authors:  Chérif F Matta
Journal:  J Comput Chem       Date:  2014-04-29       Impact factor: 3.376

9.  Validation of the recently developed aromaticity index D3BIA for benzenoid systems. Case study: acenes.

Authors:  Diógenes Mendes Araújo; Tamires Ferreira da Costa; Caio Lima Firme
Journal:  J Mol Model       Date:  2015-09-02       Impact factor: 1.810

10.  A theoretical study on the coordination behavior of some phosphoryl, carbonyl and sulfoxide derivatives in lanthanide complexation.

Authors:  Khodayar Gholivand; Mohammad Kahnouji; Yazdan Maghsoud; Ehsan Masumian; Mahdieh Hosseini
Journal:  J Mol Model       Date:  2018-10-29       Impact factor: 1.810
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