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Results: 979

Josep M. Luis, Josep Martí, Miquel Duran, José L. Andrés
Systematic study of the static electrical properties of the CO molecule: Influence of the basis set size and correlation energy
The Journal of Chemical Physics, 1995, 102, 7573-7583
DOI: 10.1063/1.469089
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Nonlinear optical properties

Miquel Solà, José L. Andrés, Miquel Duran, Agusti Lledos, Juan Bertran
Ab initio study of the HCO3-/H2O exchange in the (NH3)3 ZnII(HCO3-) complex
Theor Chim Acta, 1995, 91, 333
DOI: 10.1007/s002140050107

Miquel Solà, Jordi Mestres, Josep Martí, Miquel Duran
An AM1 study of the reactivity of buckminsterfullerene (C60) in a Diels-Alder model reaction
Chemical Physics Letters, 1994, 231, 325-330
DOI: 10.1016/0009-2614(94)01249-0

Miquel Solà, Jordi Mestres, Ramon Carbo-Dorca, Miquel Duran
Use of ab Initio Quantum Molecular Similarities as an Interpretative Tool for the Study of Chemical Reactions
J. Am. Chem. Soc., 1994, 116, 5909-5915
DOI: 10.1021/ja00092a047

Miquel Solà, Jordi Mestres, Miquel Duran, Ramon Carbo-Dorca
Ab Initio Quantum Molecular Similarity Measures on Metal-Substituted Carbonic Anhydrase (MIICA, M = Be, Mg, Mn, Co, Ni, Cu, Zn, and Cd)
J. Chem. Inf. Model., 1994, 34, 1047-1053
DOI: 10.1021/ci00021a003

Montserrat Ventura, Cristobal Segura, Miquel Solà
A quantum chemical AM1 study of a Diels?Alder and retro-Diels?Alder tandem reaction
J. Chem. Soc., Perkin Trans. 2, 1994, 0, 281-284
DOI: 10.1039/p29940000281

Jordi Mestres, Miquel Solà, Miquel Duran, Ramon Carbó
On the calculation ofab initio quantum molecular similarities for large systems: Fitting the electron density
J. Comput. Chem., 1994, 15, 1113-1120
DOI: 10.1002/jcc.540151007

Miquel Solà, Merce Balcells, Miquel Duran, Agusti Lledos, Juan Bertran
Valence-bond calculations on ZNO and HGO using integrals computed through the semiempiricalAM1 method
Int. J. Quantum Chem., 1992, 44, 887-895
DOI: 10.1002/qua.560440516

Samat Tussupbayev, Sergei F. Vyboishchikov
Theoretical and Computational Chemistry
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DOI: 10.1016/S1380-7323(07)80004-5

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