Publications

More filters

Results: 1055

Pedro Salvador, Miquel Duran, István Mayer
One- and two-center energy components in the atoms in molecules theory
J. Chem. Phys., 2001, 115, 1153
DOI: 10.1063/1.1381407

Xavier Gironés, Anna Gallegos, Ramon Carbó-Dorca
Antimalarial activity of synthetic 1,2,4-trioxanes and cyclic peroxy ketals, a quantum similarity study
J. Comput. AID Mol. Des., 2001, 15, 1053-1063
DOI: 10.1023/A:1015917510236
OpenAccess: –
Keywords: Molecular similarity

Ana Gallegos, David Robert, Xavier Gironés, Ramon Carbó-Dorca
Structure-toxicity relationships of polycyclic aromatic hydrocarbons using molecular quantum similarity
J. Comput. AID Mol. Des., 2001, 15, 67-80
DOI: 10.1023/A:1011150003086
OpenAccess: –
Keywords: Molecular similarity

Jordi Poater, Miquel Duran, Miquel Solà
Parametrization of the Becke3-LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques
J. Comput. Chem., 2001, 22, 1666-1678
DOI: 10.1002/jcc.1122

Bíla Paizs, Pedro Salvador, Attila G. Csíszír, Miquel Duran, Síndor Suhai
Intermolecular bond lengths: extrapolation to the basis set limit on uncorrected and BSSE-corrected potential energy hypersurfaces
J. Comput. Chem., 2001, 22, 196-207
DOI: 10.1002/1096-987X(200103)22:4<387::AID-JCC1010>3.3.CO;2-I

Pedro Salvador, Bíla Paizs, Miquel Duran, Síndor Suhai
On the effect of the BSSE on intermolecular potential energy surfaces. Comparison ofa priori anda posteriori BSSE correction schemes
J. Comput. Chem., 2001, 22, 765-786
DOI: 10.1002/jcc.1042

Josep Maria Anglada, Emili Besalú, Josep Maria Bofill, Ramon Crehuet
On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states
J. Comput. Chem., 2001, 22, 803-803
DOI: 10.1002/jcc.1045

Ramon Carbó-Dorca
Inward Matrix Product Algebra and Calculus as Tools to Construct Space–Time Frames of Arbitrary Dimensions
J. Math. Chem., 2001, 30, 227-245
DOI: 10.1023/A:1017931905397
OpenAccess: –
Keywords: Molecular similarity

Xavier Gironés, David Robert, Ramon Carbó-Dorca
TGSA: A Molecular Superposition Program Based on Topo-Geometrical Considerations
J. Math. Chem., 2001, 22, 255-263
DOI: 10.1002/1096-987X(20010130)22:2<255::AID-JCC12>3.0.CO;2-2
OpenAccess: –
Keywords: Molecular similarity