| 2001 |
|---|
| 7 | EE | Jordi Poater,
Miquel Duran,
Miquel Solà:
Parametrization of the Becke3-LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques.
Journal of Computational Chemistry 22(14): 1666-1678 (2001) |
| 6 | EE | Béla Paizs,
Pedro Salvador,
Attila G. Császár,
Miquel Duran,
Sándor Suhai:
Intermolecular bond lengths: extrapolation to the basis set limit on uncorrected and BSSE-corrected potential energy hypersurfaces.
Journal of Computational Chemistry 22(2): 196-207 (2001) |
| 5 | EE | Pedro Salvador,
Béla Paizs,
Miquel Duran,
Sándor Suhai:
On the effect of the BSSE on intermolecular potential energy surfaces. Comparison of a priori and a posteriori BSSE correction schemes.
Journal of Computational Chemistry 22(7): 765-786 (2001) |
| 2000 |
|---|
| 4 | EE | Xavier Fradera,
Miquel Duran,
Jordi Mestres:
Atomic transferability within the exchange-correlation density.
Journal of Computational Chemistry 21(15): 1361-1374 (2000) |
| 3 | EE | Marta Forés,
Miquel Duran,
Miquel Solà,
Ludwik Adamowicz:
Theoretical characterization of intramolecular proton transfer in the ground and the lowest-lying triplet excited states of 1-amino-3-propenal: a methodological comparison.
Journal of Computational Chemistry 21(4): 257-269 (2000) |
| 1994 |
|---|
| 2 | EE | Miquel Solà,
Jordi Mestres,
Miquel Duran,
Ramon Carbó:
Ab Initio Quantum Molecular Similarity Measures on Metal-Substituted Carbonic Anhydrase (MIICA, M = Be, Mg, Mn, Co, Ni, Cu, Zn, and Cd).
Journal of Chemical Information and Computer Sciences 34(5): 1047-1053 (1994) |
| 1 | | Jordi Mestres,
Miquel Solà,
Miquel Duran,
Ramon Carbó:
On the Calculation of Ab Initio Quantum Molecular Similarities for Large Systems: Fitting the Electron Density.
Journal of Computational Chemistry 15(10): 1113-1120 (1994) |
