Literature DB >> 12370951

Update of the AIM2000-program for atoms in molecules.

Friedrich Biegler-König1, Jens Schönbohm.   

Abstract

The second version of the program package AIM2000 is presented. AIM2000 makes use of the well established theory of atoms in molecules. AIM2000 analyzes the molecular structure and calculates properties of atoms in molecules as well as properties of interatomic surfaces. The program has an interactive, context-sensitive help component and extensive 2D and 3D visualization components. Copyright 2002 Wiley Periodicals, Inc. J Comput Chem 23: 1489-1494, 2002

Year:  2002        PMID： 12370951     DOI： 10.1002/jcc.10085

Source DB:  PubMed          Journal:  J Comput Chem        ISSN： 0192-8651            Impact factor:   3.376


  45 in total

1.  Performance of Becke's half-and-half functional for non-covalent interactions: energetics, geometries and electron densities.

Authors:  Konstantinos Gkionis; J Grant Hill; Steven P Oldfield; James A Platts
Journal:  J Mol Model       Date:  2009-02-11       Impact factor: 1.810

2.  DFT-B3LYP study of interactions between host biphenyl-1-aza-18-crown-6 ether derivatives and guest Cd(2+): NBO, NEDA, and QTAIM analyses.

Authors:  R Behjatmanesh-Ardakani; F Pourroustaei-Ardakani; M Taghdiri; Zahrabatoul Mosapour Kotena
Journal:  J Mol Model       Date:  2016-06-06       Impact factor: 1.810

3.  Theoretical assessment of calix[4]arene-N-β-ketoimine (n=1-4) derivatives: Conformational studies, optoelectronic, and sensing of Cu2+cation.

Authors:  B Gassoumi; F E Ben Mohamed; N Khedmi; A Karayel; M Echabaane; H Ghalla; S Özkınalı; R Ben Chaabane
Journal:  J Mol Model       Date:  2021-01-06       Impact factor: 1.810

4.  On the regioselectivity of the mononuclear copper-catalyzed cycloaddition of azide and alkynes (CuAAC). A quantum chemical topological study.

Authors:  Saturnino Calvo-Losada; María Soledad Pino; José Joaquín Quirante
Journal:  J Mol Model       Date:  2014-03-25       Impact factor: 1.810

5.  Quantum Chemical Mass Spectrometry: Verification and Extension of the Mobile Proton Model for Histidine.

Authors:  Julie Cautereels; Frank Blockhuys
Journal:  J Am Soc Mass Spectrom       Date:  2017-03-27       Impact factor: 3.109

6.  Study of the chelating properties of Ge(OH)2 functionality as metal binding group for Zn2+ cation in simplified protease-like environments: a DFT analysis.

Authors:  Pilar Gema Rodríguez Ortega; Manuel Montejo; Juan Jesús López González
Journal:  J Mol Model       Date:  2014-08-22       Impact factor: 1.810

7.  Exploring the regioselectivity in the cycloaddition of azides to alkynes catalyzed by dinuclear copper clusters (Cu2AAC reaction) using the topologies of ∇2 ρ (r) and ∇∇2 ρ (r).

Authors:  S Calvo-Losada; J J Quirante
Journal:  J Mol Model       Date:  2017-11-09       Impact factor: 1.810

8.  An insight to the molecular interactions of the FDA approved HIV PR drugs against L38L↑N↑L PR mutant.

Authors:  Zainab K Sanusi; Thavendran Govender; Glenn E M Maguire; Sibusiso B Maseko; Johnson Lin; Hendrik G Kruger; Bahareh Honarparvar
Journal:  J Comput Aided Mol Des       Date:  2018-02-03       Impact factor: 3.686

9.  Experimental and computational studies of the macrocyclic effect of an auxiliary ligand on electron and proton transfers within ternary copper(II)-histidine complexes.

Authors:  Tao Song; Corey N W Lam; Dominic C M Ng; Galina Orlova; Julia Laskin; De-Cai Fang; Ivan K Chu
Journal:  J Am Soc Mass Spectrom       Date:  2009-01-23       Impact factor: 3.109

10.  New insights on the 7-azaindole photophysics: the overlooked role of its non phototautomerizable hydrogen bonded complexes.

Authors:  Carmen Carmona; Emilio García-Fernández; José Hidalgo; Antonio Sánchez-Coronilla; Manuel Balón
Journal:  J Fluoresc       Date:  2013-07-20       Impact factor: 2.217
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