Comparative study of the molecular electrostatic potential obtained from different wavefunctions. Reliability of the semiempirical MNDO wavefunction

Journal of Computational Chemistry

Volumn 11, Issue 4, 1990, Pages 416-430

  Luque, F J ^a   Illas, F ^a   Orozco, M ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84986435866     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.540110403     Document Type: Article

References (76)

1. Preferred channels for nucleophilic and electrophilic attack from simple molecular potential maps
2. Electrostatic complementarity in molecular aggregates. 7. Paper-and-pencil construction of electrostatic recognition sites in drug-receptor complexes
3. Electrostatic potential–electronic density relationships in atoms
4. Representation of the molecular electrostatic potential by a net atomic charge model
5. An approach to computing electrostatic charges for molecules
6. Optimized monopole expansions for the representation of the electrostatic properties of the nucleic acids
7. Optimized monopole expansions for the representation of the electrostatic properties of polypeptides and proteins
8. Atomic charges derived from electrostatic potentials: A detailed study
9. Simple calculation of electrostatic isopotential maps from bond fragments
10. Molecular electrostatic potentials: Comparison of ab initio and CNDO results
11. On the molecular electrostatic potentials obtained with CNDO and INDO wave functions
12. On the molecular electrostatic potentials obtained from CNDO wave functions
13. Deorthogonalization of atomic originals in the CNDO approach
14. Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules
15. 1H and13C nuclear magnetic resonance and ultraviolet studies of the protonation of cytosine, uracil, thymine, and related compounds
16. Protonation of hypoxanthine, guanine, xanthine, and caffeine
17. Proton affinities of azoles: experimental and theoretical studies