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Alkorta, Ibon, Villar, Hugo O., Arteca, Gustavo A. (1993) Comparative study betweenab initio and semiempirical electrostatic potentials on molecular surfaces. Journal of Computational Chemistry, 14 (5). 530-540 doi:10.1002/jcc.540140505

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Reference TypeJournal (article/letter/editorial)
TitleComparative study betweenab initio and semiempirical electrostatic potentials on molecular surfaces
JournalJournal of Computational Chemistry
AuthorsAlkorta, IbonAuthor
Villar, Hugo O.Author
Arteca, Gustavo A.Author
Year1993 (May)Volume14
Issue5
PublisherWiley
DOIdoi:10.1002/jcc.540140505Search in ResearchGate
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Mindat Ref. ID3146086Long-form Identifiermindat:1:5:3146086:6
GUID0
Full ReferenceAlkorta, Ibon, Villar, Hugo O., Arteca, Gustavo A. (1993) Comparative study betweenab initio and semiempirical electrostatic potentials on molecular surfaces. Journal of Computational Chemistry, 14 (5). 530-540 doi:10.1002/jcc.540140505
Plain TextAlkorta, Ibon, Villar, Hugo O., Arteca, Gustavo A. (1993) Comparative study betweenab initio and semiempirical electrostatic potentials on molecular surfaces. Journal of Computational Chemistry, 14 (5). 530-540 doi:10.1002/jcc.540140505
In(1993, May) Journal of Computational Chemistry Vol. 14 (5) Wiley

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Alkorta, Ibon, Villar, Hugo O., Cachau, Raul E. (1993) Conformational analysis of 2,3,6,7-tetrahydroazepines with implications for D1-selective benzazepines. Journal of Computational Chemistry, 14 (5). 571-578 doi:10.1002/jcc.540140510
Alkorta, Ibon, Villar, Hugo O., Perez, Juan J. (1993) Comparison of methods to estimate the free energy of solvation:Importance in the modulation of the affinity of 3-benzazepines for the D1receptor. Journal of Computational Chemistry, 14 (5). 620-626 doi:10.1002/jcc.540140514
Arteca, Gustavo A. (1993) Global measure of molecular flexibility and shape fluctuations about conformational minima. Journal of Computational Chemistry, 14 (6). 718-727 doi:10.1002/jcc.540140613
Bonati, L., Cosentino, U., Fraschini, E., Moro, G., Pitea, D. (1992) Molecular electrostatic potential of substituted aromatic compounds: Factors affecting the differences betweenAb Initio and semiempirical results. Journal of Computational Chemistry, 13 (7). 842-850 doi:10.1002/jcc.540130708
Arteca, Gustavo A., Mezey, Paul G. (1988) Shape characterization of some molecular model surfaces. Journal of Computational Chemistry, 9 (5). 554-563 doi:10.1002/jcc.540090513
Ford, George P., Wang, Bingze (1993) New approach to the rapid semiempirical calculation of molecular electrostatic potentials based on the am1 wave function: Comparison withab initio hf/6-31g* results. Journal of Computational Chemistry, 14 (9). 1101-1111 doi:10.1002/jcc.540140911
Alkorta, Ibon, Villar, Hugo O., Perez, Juan J. (1993) Effect of the basis set on the computation of molecular polarization. The Journal of Physical Chemistry, 97 (36). 9113-9119 doi:10.1021/j100138a008
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
Ferenczy, Gyorgy G., Reynolds, Christopher A., Richards, W. Graham (1990) Semiempirical AM1 electrostatic potentials and AM1 electrostatic potential derived charges: A comparison withab initio values. Journal of Computational Chemistry, 11 (2). 159-169 doi:10.1002/jcc.540110202
Walker, P. Duane, Arteca, Gustavo A., Mezey, Paul G. (1993) Shape groups of the electronic isodensity surfaces for small molecules: Shapes of 10-electron hydrides. Journal of Computational Chemistry, 14 (10). 1172-1183 doi:10.1002/jcc.540141007
Earley, Clarke W. (1993) Use of effective core potentials forab initio calculations on molecular siloxanes and silicates. Journal of Computational Chemistry, 14 (2). 216-225 doi:10.1002/jcc.540140209
 
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