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Results: 137

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

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

JoseLuis Andres, Juan Bertran, Miquel Duran, Josep Marti
Perturbed Infrared Spectrum and Vibrational Contribution to Electric Properties of CO2: An ab Initio SCF Study
J. Phys. Chem., 1994, 98, 2803-2808
DOI: 10.1021/j100062a013

J. Mestres, M. Duran, J. Bertrán
Ab initio electronic analysis of the hydride transfer in the [CH3-H-CH3]+ system
Theoret. Chim. Acta, 1994, 88, 325-338
DOI: 10.1007/BF01113455

Jordi Mestres, Miquel Duran, Pedro Martin-Zarza, Eduardo Medina de la Rosa, Pedro Gili
Ab initio theoretical study on geometries, chemical bonding, and infrared and electronic spectra of the M2O72- (M = chromium, molybdenum, tungsten) anions
Inorg. Chem., 1993, 32, 4708-4713
DOI: 10.1021/ic00074a011

Jordi Mestres, Miquel Duran
Intrinsic reaction coordinate of perturbed potential energy surfaces: Construction of perturbed energy profiles
Int. J. Quantum Chem., 1993, 47, 307-317
DOI: 10.1002/qua.560470404

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