Publications

More filters

Results: 1856

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

Ramon Carbó-Dorca, Emili Besalú
Nested summation symbols and perturbation theory
J. Math. Chem., 1993, 13, 331-342
DOI: 10.1007/BF01165573

Ramon Carbó, Blanca Calabuig
Many center ao integral evaluation using cartesian exponential type orbitals (CETO’S)
Adv Quantum Chem, 1992, 24, 115-237
DOI: 10.1016/S0065-3276(08)60102-1
OpenAccess: –
Keywords: Molecular similarity

Ramon Carbó-Dorca, Emili Besalú
AO integral evaluation using Cartesian exponential type orbitals (CETOs)
Can. J. Chem., 1992, 70, 353-361
DOI: 10.1139/v92-050

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

Ramon Carbo, Blanca Calabuig
Quantum similarity measures, molecular cloud description, and structure-properties relationships
J. Chem. Inf. Model., 1992, 32, 600-606
DOI: 10.1021/ci00010a005
OpenAccess: –
Keywords: Molecular similarity