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Electrochemical oxidation of flavonoids: PM6 and DFT for elucidating electronic changes and modelling oxidation potential
Elsevier | 2019|Keywords: PM6 -
rPM6 parameters for phosphorous and sulphur-containing open-shell molecules
Taylor & Francis Verlag | 2018|Keywords: PM6 -
Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
Online Contents | 2007|Keywords: PM6 -
An electrochemical study on the redox chemistry of cyclic benzimidazole derivatives with potent anticancer activity
Elsevier | 2018|Keywords: PM6 -
Realization of high performance for PM6:Y6 based organic photovoltaic cells
Elsevier | 2021|Keywords: PM6 -
A semiempirical approach toward the origin of f-element binding selectivity of pyridine-2,6-diylbis(diphenylphosphine oxide)
Elsevier | 2020|Keywords: PM6 -
Driving forces and electronic structure in β-cyclodextrin/3,3′-diaminodiphenylsulphone complex
Elsevier | 2014|Keywords: PM6 -
The PM6-FGC Method: Improved Corrections for Amines and Amides
Free accessDOAJ | 2022|Keywords: PM6 Hamiltonian, PM6-FGC approach -
Inclusion complexes of ortho-anisidine and β-cyclodextrin: A quantum mechanical calculation
Elsevier | 2013|Keywords: PM6 -
Interactions fulvate-metal ($ Zn^{2+} $, $ Cu^{2+} $ and $ Fe^{2+} $): theoretical investigation of thermodynamic, structural and spectroscopic properties
Online Contents | 2016|Keywords: PM6 -
Effect of zinc oxide on the electronic properties of carbonated hydroxyapatite
Elsevier | 2017|Keywords: PM6 -
Structural determination of Cu and Fe–Citrate complexes: theoretical investigation and analysis by ESI-MS
Elsevier | 2014|Keywords: PM6 -
Analytic second derivatives for semiempirical models based on MNDO
Taylor & Francis Verlag | 2009|Keywords: PM6 -
Synthesis and semi-empirical sparkle PM6 study of substituted dithiophosphoric compounds of gadolinium(III)
Taylor & Francis Verlag | 2013|Keywords: PM6 -
Semiempirical configuration interaction calculations for ru‐centered dyes*
Wiley | 2018|Keywords: PM6
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