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Alagona, Giuliano, Ghio, Caterina (1990) The effect of diffuse functions on minimal basis set superposition errors for H-bonded dimers. Journal of Computational Chemistry, 11 (8). 930-942 doi:10.1002/jcc.540110805

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Reference TypeJournal (article/letter/editorial)
TitleThe effect of diffuse functions on minimal basis set superposition errors for H-bonded dimers
JournalJournal of Computational Chemistry
AuthorsAlagona, GiulianoAuthor
Ghio, CaterinaAuthor
Year1990 (September)Volume11
Issue8
PublisherWiley
DOIdoi:10.1002/jcc.540110805Search in ResearchGate
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Mindat Ref. ID3145599Long-form Identifiermindat:1:5:3145599:8
GUID0
Full ReferenceAlagona, Giuliano, Ghio, Caterina (1990) The effect of diffuse functions on minimal basis set superposition errors for H-bonded dimers. Journal of Computational Chemistry, 11 (8). 930-942 doi:10.1002/jcc.540110805
Plain TextAlagona, Giuliano, Ghio, Caterina (1990) The effect of diffuse functions on minimal basis set superposition errors for H-bonded dimers. Journal of Computational Chemistry, 11 (8). 930-942 doi:10.1002/jcc.540110805
In(1990, September) Journal of Computational Chemistry Vol. 11 (8) Wiley

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Alagona, Giuliano., Ghio, Caterina., Latajka, Zdzislaw., Tomasi, Jacopo. (1990) Basis set superposition errors and counterpoise corrections for some basis sets evaluated for a few X-.cntdot.cntdot.cntdot.M dimers. The Journal of Physical Chemistry, 94 (6). 2267-2273 doi:10.1021/j100369a014
Alagona, Giuliano, Ghio, Caterina (1995) Basis set superposition errors for Slater vs. gaussian basis functions in H-bond interactions. Journal of Molecular Structure: THEOCHEM, 330. 77-83 doi:10.1016/0166-1280(94)03821-2
Alagona, Giuliano, Ghio, Caterina, Pratesi, Claudio (1991) Force field parameters for molecular mechanical simulation of dehydroamino acid residues. Journal of Computational Chemistry, 12 (8). 934-942 doi:10.1002/jcc.540120805
Alagona, Giuliano, Ghio, Caterina, Tomasi, Jacopo (1989) Effect of counterpoise corrections on the components of the interaction energy in the formate-, acetate-, and phosphate-water dimers: a study of basis set effects. The Journal of Physical Chemistry, 93 (14). 5401-5410 doi:10.1021/j100351a019
Alagona, Giuliano, Ghio, Caterina, Nagy, Péter, Simon, Kálmán, Náray-Szabo, Gábor (1990) Comparative study of imidazole hydration:Ab initioand electrostatic calculations vs. Cambridge structural database analysis. Journal of Computational Chemistry, 11 (9). 1038-1046 doi:10.1002/jcc.540110906
Alagona, Giuliano, Ghio, Caterina, Kollman, Peter A. (2003) The intramolecular mechanism for the second proton transfer in triosephosphate isomerase (TIM): A QM/FE approach. Journal of Computational Chemistry, 24 (1). 46-56 doi:10.1002/jcc.10153
Alagona, Giuliano, Ghio, Caterina, Villani, Vincenzo (1999) Basis Set, Level, and Continuum Solvation Effects on the Stability of a Synthetic Dipeptide:  PIDOTIMOD. The Journal of Physical Chemistry A, 103 (29). 5823-5832 doi:10.1021/jp991063a
Alagona, Giuliano, Ghio, Caterina, Nagy, Peter I. (2010) The catalytic effect of water on the keto–enol tautomerism. Pyruvate and acetylacetone: a computational challenge. Physical Chemistry Chemical Physics, 12 (35). 10173pp. doi:10.1039/c003999c
Ghio, Caterina, Lazzaroni, Raffaello, Alagona, Giuliano (2009) Computational Results Provide a Synthetically Unprecedented Explanation for the β-Regioselectivity in the Rh-Catalyzed Hydroformylation of Vinylidenic Substrates. European Journal of Inorganic Chemistry, 2009 (1) 98-103 doi:10.1002/ejic.200800684
Masamura, Masao (2004) The effect of basis set superposition error on the convergence of intermolecular interaction energies for deprotonated complexes. Journal of Computational Chemistry, 25 (14). 1771-1778 doi:10.1002/jcc.20106
Inada, Yasuji, Orita, Hideo (2008) Efficiency of numerical basis sets for predicting the binding energies of hydrogen bonded complexes: Evidence of small basis set superposition error compared to Gaussian basis sets. Journal of Computational Chemistry, 29 (2). 225-232 doi:10.1002/jcc.20782
 
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