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Results: 164

Patrick Bultinck, Ramon Carbó-Dorca, Wilfried Langenaeker
Negative Fukui functions: New insights based on electronegativity equalization
The Journal of Chemical Physics, 2003, 118, 4349-4356
DOI: 10.1063/1.1542875
OpenAccess: –
Keywords: Molecular similarity

Patrick Bultinck, Ramon Carbó-Dorca
Algebraic relationships between conceptual DFT quantities and the electronegativity equalization hardness matrix
Chemical Physics Letters, 2002, 364, 357-362
DOI: 10.1016/S0009-2614(02)01398-2
OpenAccess: –
Keywords: Molecular similarity

Lluís Amat, Ramon Carbó-Dorca
Use of promolecular ASA density functions as a general algorithm to obtain starting MO in SCF calculations
Int. J. Quantum Chem., 2002, 87, 59-67
DOI: 10.1002/qua.10068
OpenAccess: –
Keywords: Molecular similarity

Xavier Gironés, Ramon Carbó-Dorca
Molecular Quantum Similarity-Based QSARs for Binding Affinities of Several Steroid Sets
J. Chem. Inf. Comput. Sci., 2002, 42, 1185-1193
DOI: 10.1021/ci0202842
OpenAccess: –
Keywords: Molecular similarity

Xavier Gironés, Ramon Carbó-Dorca
Using Molecular Quantum Similarity Measures under Stochastic Transformation To Describe Physical Properties of Molecular Systems
J. Chem. Inf. Comput. Sci., 2002, 42, 317-325
DOI: 10.1021/ci0103370
OpenAccess: –
Keywords: Molecular similarity

Robert Ponec, Xavier Girones, Ramon Carbó-Dorca
Molecular Basis of Linear Free Energy Relationships. The Nature of Inductive Effect in Aliphatic Series
J. Chem. Inf. Comput. Sci., 2002, 42, 564-570
DOI: 10.1021/ci0100651
OpenAccess: –
Keywords: Molecular similarity

Xavier Gironés, Lluís Amat, Ramon Carbó-Dorca
Modeling Large Macromolecular Structures Using Promolecular Densities
J. Chem. Inf. Comput. Sci., 2002, 42, 847-852
DOI: 10.1021/ci010348t
OpenAccess: –
Keywords: Molecular similarity

Ramon Carbó-Dorca
Shell Partition and Metric Semispaces: Minkowski Norms, Root Scalar Products, Distances and Cosines of Arbitrary Order
J. Math. Chem., 2002, 32, 201-223
DOI: 10.1023/A:1021250527289
OpenAccess: –
Keywords: Molecular similarity

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