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JOURNAL OF CHEMICAL THEORY AND COMPUTATION, ISSN 1549-9618, 01/2010, Volume 6, Issue 1, pp. 344 - 352
Semiempirical methods could offer a feasible compromise between ab initio and empirical approaches for the calculation of large molecules with biological... 
SCORING FUNCTION | PM6 METHOD | MECHANICS | DISPERSION | INTERACTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | BINDING ENTHALPY | CHEMISTRY, PHYSICAL | BASIS-SETS | COMPUTATION | SOLVATION | MP2
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 01/2010, Volume 6, Issue 1, pp. 344 - 352
Semiempirical methods could offer a feasible compromise between ab initio and empirical approaches for the calculation of large molecules with biological... 
Biomolecular Systems | DISPERSION CORRECTIONS | SCORING FUNCTION | PM6 METHOD | NONCOVALENT COMPLEXES | MECHANICS | PROTEIN-LIGAND COMPLEXES | INTERACTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | BINDING ENTHALPY | CHEMISTRY, PHYSICAL | BASIS-SETS | FORCE-FIELDS
Journal Article
Journal Article
Nanotechnology, ISSN 0957-4484, 10/2015, Volume 26, Issue 45, p. 455702
The capability of reproducing the open circuit voltages (V(oc)) of 15 representative C60 fullerene derivatives was tested using the selected quantum mechanical... 
DFT | computational predictions | B3LYP | PM6 | PM7 | fullerene derivatives | semi-empirical methods
Journal Article
Journal Article
Croatica Chemica Acta, ISSN 0011-1643, 12/2014, Volume 87, Issue 4, pp. 343 - 347
A simple and efficient model for the estimation of alkylamine basicities (through corresponding pKa values) is developed. Model uses partial atomic charges of... 
MNDO-PM6 calculations | Amine pKa constants | Partial atomic charges | amine pKa constants | partial atomic charges
Journal Article
NANOTECHNOLOGY, ISSN 0957-4484, 11/2015, Volume 26, Issue 45
Journal Article
Journal of Colloid And Interface Science, ISSN 0021-9797, 2011, Volume 354, Issue 1, pp. 268 - 274
Semiempirical PM6/SPARKLE method used to model the binding of Yb(III)-1,10-phenanthroline-5,6-dione. These studies shown that the chelating ligand selectively... 
PM6/SPARKLE | Ionophore | Ytterbium | 1,10-phenanthroline-5,6-dione | PVC membrane sensor | SAMARIUM(III) | SCHIFFS BASE | CERIUM(III) IONS | COMPLEXES | CHEMISTRY, PHYSICAL | SENSOR | PVC-MEMBRANE | CARRIER | YTTERBIUM(III) | ION-SELECTIVE ELECTRODES | LA(III) IONS | Analysis | Ionophores | Methods | Investigations | Electrodes | Tetraphenyls | Membranes | Plasticizers | Sodium | Nitrogen atoms | Cations | Sensors
Journal Article