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Molecular Simulation Volume 40, 2014 - Issue 14
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MP2, DFT and DFT-D study of the dimers of diazanaphthalenes: a comparative study of their structures, stabilisation and binding energies

Mwadham M. KabandaMaterial Science Innovation and Modelling (MaSIM) Research Focus Area, Faculty of Agriculture, Science and Technology, North-West University (Mafikeng Campus), Private Bag X2046, Mmabatho2735, South AfricaCorrespondence[email protected]
&
Eno E. EbensoMaterial Science Innovation and Modelling (MaSIM) Research Focus Area, Faculty of Agriculture, Science and Technology, North-West University (Mafikeng Campus), Private Bag X2046, Mmabatho2735, South Africa
Pages 1131-1146 | Received 21 Jun 2013, Accepted 27 Sep 2013, Published online: 13 Jan 2014

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Mwadham M. Kabanda, Van Tan Tran, Kamogelo M. Seema, Kemoabetswe R.N. Serobatse, Tshepiso J. Tsiepe, Quoc Tri Tran & Eno E. Ebenso. (2015) Conformational, electronic and antioxidant properties of lucidone, linderone and methyllinderone: DFT, QTAIM and NBO studies. Molecular Physics 113:7, pages 683-697.
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Articles from other publishers (7)

Linda Grabill & Andreas Riemann. (2018) Conformational Impact on Amino Acid-Surface π–π Interactions on a (7,7) Single-Walled Carbon Nanotube: A Molecular Mechanics Approach. The Journal of Physical Chemistry A 122:6, pages 1713-1726.
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Sheeraz Ahmad Bhat & Shabbir Ahmad. (2016) Quantum chemical and spectroscopic investigations of 4-Hydroxy-7-methyl-1,8-naphthyridine-3-carboxylic acid. Journal of Theoretical and Computational Chemistry 15:05, pages 1650042.
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Kemoabetswe R. N. Serobatse & Mwadham M. Kabanda. (2015) Antioxidant and antimalarial properties of butein and homobutein based on their ability to chelate iron (II and III) cations: a DFT study in vacuo and in solution. European Food Research and Technology 242:1, pages 71-90.
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Mwadham M. Kabanda. (2015) A theoretical study of the antioxidant properties of phenolic acid amides investigated through the radical-scavenging and metal chelation mechanisms. European Food Research and Technology 241:4, pages 553-572.
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Tshepiso J. Tsiepe, Mwadham M. Kabanda & Kemoabetswe R. N. Serobatse. (2015) Antioxidant Properties of Kanakugiol Revealed Through the Hydrogen Atom Transfer, Electron Transfer and M2+ (M2+ = Cu(II) or Co(II) Ion) Coordination Ability Mechanisms. A DFT Study In Vacuo and in Solution. Food Biophysics 10:3, pages 342-359.
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Renato Q. Pordeus, Danilo G. Rego & Boaz G. Oliveira. (2015) The electronic donation and frequency shifts on the YCCH⋯BH 4 − boron-bonded complexes (Y = H, CH 3 , CF 3 and CCl 3 ). Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 145, pages 580-587.
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Mwadham M. Kabanda, Van Tan Tran, Quoc Tri Tran & Eno E. Ebenso. (2014) A computational study of pyrazinamide: Tautomerism, acid–base properties, micro-solvation effects and acid hydrolysis mechanism. Computational and Theoretical Chemistry 1046, pages 30-41.
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