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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

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Reference TypeJournal (article/letter/editorial)
TitleMolecular interaction potential: A new tool for the theoretical study of molecular reactivity
JournalJournal of Computational Chemistry
AuthorsOrozco, ModestoAuthor
Luque, F.J.Author
Year1993 (May)Volume14
Issue5
PublisherWiley
DOIdoi:10.1002/jcc.540140512Search in ResearchGate
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Mindat Ref. ID3146093Long-form Identifiermindat:1:5:3146093:6
GUID0
Full ReferenceOrozco, 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
Plain TextOrozco, 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
In(1993, May) Journal of Computational Chemistry Vol. 14 (5) Wiley

See Also

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Orozco, Modesto, Luque, F.J. (1993) Ab initio study of bond stretching: Implications in force-field parametrization for molecular mechanics and dynamics. Journal of Computational Chemistry, 14 (8). 881-894 doi:10.1002/jcc.540140802
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, Jorgensen, William L., Luque, F.J. (1993) Comparison of 6-31G*-based MST/SCRF and FEP evaluations of the free energies of hydration for small neutral molecules. Journal of Computational Chemistry, 14 (12). 1498-1503 doi:10.1002/jcc.540141212
Luque, F. Javier, Orozco, Modesto (1998) Polarization effects in generalized molecular interaction potential: New Hamiltonian for reactivity studies and mixed QM/MM calculations. Journal of Computational Chemistry, 19 (8). 866-881 doi:10.1002/(sici)1096-987x(199806)19:8<866::aid-jcc6>3.0.co;2-n
Curutchet, Carles, Bofill, Josep María, Hernández, Begoña, Orozco, Modesto, Luque, F. Javier (2003) Energy decomposition in molecular complexes: Implications for the treatment of polarization in molecular simulations. Journal of Computational Chemistry, 24 (10). 1263-1275 doi:10.1002/jcc.10260
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
Alhambra, C., Luque, F. J., Orozco, Modesto (1995) Molecular Solvation Potential. A New Tool for the Quantum Mechanical Description of Hydration in Organic and Bioorganic Molecules. The Journal of Physical Chemistry, 99 (10). 3084-3092 doi:10.1021/j100010a018
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
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
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
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
 
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