Molecular electrostatic potential of substituted aromatic compounds: Factors affecting the differences between Ab Initio and semiempirical results
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Laura Bonati | Ugo Cosentino | Demetrio Pitea | Elena Fraschini | L. Bonati | U. Cosentino | Giorgio Moro | G. Moro | E. Fraschini | D. Pitea
[1] F. P. Boer,et al. The crystal and molecular structure of 2,3,7,8-tetrachlorodibenzo-p-dioxin , 1972 .
[2] Henry S. Rzepa,et al. Ground states of molecules. 53. MNDO calculations for molecules containing chlorine , 1983 .
[3] Peter Politzer,et al. Chemical Applications of Atomic and Molecular Electrostatic Potentials: "Reactivity, Structure, Scattering, And Energetics Of Organic, Inorganic, And Biological Systems" , 2013 .
[4] Eamonn F. Healy,et al. Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model , 1985 .
[5] Peter Politzer,et al. Comparative analysis of the electrostatic potentials of dibenzofuran and some dibenzo p dioxins , 1986 .
[6] Michael J. S. Dewar,et al. Extension of AM1 to the halogens , 1988 .
[7] M. Dewar,et al. Ground States of Molecules. 38. The MNDO Method. Approximations and Parameters , 1977 .
[8] Jacopo Tomasi,et al. Electronic Molecular Structure, Reactivity and Intermolecular Forces: An Euristic Interpretation by Means of Electrostatic Molecular Potentials , 1978 .
[9] A. Duben. Necessary conditions for the calculation of useful electrostatic isopotential maps from CNDO/INDO wavefunctions , 1981 .
[10] P. Mezey,et al. A topological analysis of molecular electrostatic potential on van der Waals surfaces for histamine and 4‐substituted derivatives as H2‐receptor agonists , 1991 .
[11] F. J. Luque,et al. Comparative study of the molecular electrostatic potential obtained from different wavefunctions. Reliability of the semiempirical MNDO wavefunction , 1990 .
[12] J. Pople,et al. Approximate Self‐Consistent Molecular‐Orbital Theory. V. Intermediate Neglect of Differential Overlap , 1967 .
[13] P. Politzer,et al. Molecular electrostatic potentials: an effective tool for the elucidation of biochemical phenomena. , 1985, Environmental health perspectives.
[14] P. Kollman,et al. Atomic charges derived from semiempirical methods , 1990 .
[15] Modesto Orozco,et al. On the use of AM1 and MNDO wave functions to compute accurate electrostatic charges , 1990 .
[16] György G. Ferenczy,et al. Semiempirical AM1 electrostatic potentials and AM1 electrostatic potential derived charges: A comparison with ab initio values , 1989 .