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Luque, F. J., Illas, F., Orozco, M. (1990) Comparative study of the molecular electrostatic potential obtained from different wavefunctions. Reliability of the semiempirical MNDO wavefunction. Journal of Computational Chemistry, 11 (4). 416-430 doi:10.1002/jcc.540110403

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Reference TypeJournal (article/letter/editorial)
TitleComparative study of the molecular electrostatic potential obtained from different wavefunctions. Reliability of the semiempirical MNDO wavefunction
JournalJournal of Computational Chemistry
AuthorsLuque, F. J.Author
Illas, F.Author
Orozco, M.Author
Year1990 (May)Volume11
Issue4
PublisherWiley
DOIdoi:10.1002/jcc.540110403Search in ResearchGate
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Mindat Ref. ID3145545Long-form Identifiermindat:1:5:3145545:7
GUID0
Full ReferenceLuque, F. J., Illas, F., Orozco, M. (1990) Comparative study of the molecular electrostatic potential obtained from different wavefunctions. Reliability of the semiempirical MNDO wavefunction. Journal of Computational Chemistry, 11 (4). 416-430 doi:10.1002/jcc.540110403
Plain TextLuque, F. J., Illas, F., Orozco, M. (1990) Comparative study of the molecular electrostatic potential obtained from different wavefunctions. Reliability of the semiempirical MNDO wavefunction. Journal of Computational Chemistry, 11 (4). 416-430 doi:10.1002/jcc.540110403
In(1990, May) Journal of Computational Chemistry Vol. 11 (4) Wiley

See Also

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Orozco, M., Luque, F. J. (1990) On the use of AM1 and MNDO wave functions to compute accurate electrostatic charges. Journal of Computational Chemistry, 11 (8). 909-923 doi:10.1002/jcc.540110803
Orozco, Modesto, Bachs, M., Luque, F. J. (1995) Development of optimized MST/SCRF methods for semiempirical calculations: The MNDO and PM3 Hamiltonians. Journal of Computational Chemistry, 16 (5). 563-575 doi:10.1002/jcc.540160505
Alhambra, C., Luque, F. J., Orozco, Modesto (1994) Comparison of NDDO and quasi-ab initio approaches to compute semiempirical molecular electrostatic potentials. Journal of Computational Chemistry, 15 (1). 12-22 doi:10.1002/jcc.540150103
Luque, F.J., Orozco, M. (1990) Reliability of the AM1 wavefunction to compute molecular electrostatic potentials. Chemical Physics Letters, 168. 269-275 doi:10.1016/0009-2614(90)85609-g
Luque, F. J., Orozco, M., Illas, F., Rubio, J. (1991) Effect of electron correlation on the electrostatic potential distribution of molecules. Journal Of The American Chemical Society, 113 (14) 5203-5211 doi:10.1021/ja00014a010
Forti, Flavio, Barril, Xavier, Luque, F. Javier, Orozco, Modesto (2008) Extension of the MST continuum solvation model to the RM1 semiempirical hamiltonian. Journal of Computational Chemistry, 29 (4). 578-587 doi:10.1002/jcc.20814
Alemán, Carlos, Luque, F.J., Orozco, M. (1993) Suitability of the PM3-derived molecular electrostatic potentials. Journal of Computational Chemistry, 14 (7). 799-808 doi:10.1002/jcc.540140706
Orozco, Modesto, Luque, F.J. (1993) Molecular interaction potential: A new tool for the theoretical study of molecular reactivity. Journal of Computational Chemistry, 14 (5). 587-602 doi:10.1002/jcc.540140512
Curutchet, Carles, Orozco, Modesto, Luque, F. Javier (2001) Solvation in octanol: parametrization of the continuum MST model. Journal of Computational Chemistry, 22 (11). 1180-1193 doi:10.1002/jcc.1076
Curutchet, Carles, Cramer, Christopher J., Truhlar, Donald G., Ruiz-López, Manuel F., Rinaldi, Daniel, Orozco, Modesto, Luque, F. Javier (2003) Electrostatic component of solvation: Comparison of SCRF continuum models. Journal of Computational Chemistry, 24 (3). 284-297 doi:10.1002/jcc.10143
Fabian, Walter M. F. (1991) Tautomeric equilibria of heterocyclic molecules. A test of the semiempirical AM1 and MNDO-PM3 methods. Journal of Computational Chemistry, 12 (1). 17-35 doi:10.1002/jcc.540120104
 
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