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Results: 181

Patrick Bultinck, Ramon Carbó-Dorca
Molecular Quantum Similarity Matrix Based Clustering of Molecules Using Dendrograms
J. Chem. Inf. Comput. Sci., 2003, 43, 170-177
DOI: 10.1021/ci025602b
OpenAccess: –
Keywords: Molecular similarity

Xavier Gironés, Ramon Carbó-Dorca, Robert Ponec
Molecular Basis of LFER. Modeling of the Electronic Substituent Effect Using Fragment Quantum Self-Similarity Measures
J. Chem. Inf. Comput. Sci., 2003, 43, 2033-2038
DOI: 10.1021/ci020050i
OpenAccess: –
Keywords: Molecular similarity

Patrick Bultinck, Wilfried Langenaeker, Ramon Carbó-Dorca, Jan P. Tollenaere
Fast Calculation of Quantum Chemical Molecular Descriptors from the Electronegativity Equalization Method
J. Chem. Inf. Comput. Sci., 2003, 43, 422-428
DOI: 10.1021/ci0255883
OpenAccess: –
Keywords: Molecular similarity

Robert Ponec, Gleb Yuzhakov, Ramon Carbó-Dorca
Chemical structures from the analysis of domain-averaged Fermi holes: Multiple metalmetal bonding in transition metal compounds
J. Comput. Chem., 2003, 24, 1829-1838
DOI: 10.1002/jcc.10322
OpenAccess: –
Keywords: Molecular similarity

Ramon Carbó-Dorca
About Some Questions Relative to the Arbitrariness of Signs: Their Possible Consequences in Matrix Signatures Definition and Quantum Chemical Applications
J. Math. Chem., 2003, 33, 227-244
DOI: 10.1023/A:1024742724706
OpenAccess: –
Keywords: Molecular similarity

Ramon Carbó-Dorca, Patrick Bultinck
Negative and Infinite Fukui Functions: The Role of Diagonal Dominance in the Hardness Matrix
J. Math. Chem., 2003, 34, 67-74
DOI: 10.1023/A:1025136721324
OpenAccess: –
Keywords: Molecular similarity

Ramon Carbó-Dorca, Patrick Bultinck
Analysis of a General Theorem Concerning Two Non-Commuting Hermitian Matrices: Quantum Mechanical Implications for Ground and Excited States
J. Math. Chem., 2003, 34, 75-82
DOI: 10.1023/A:1025188705395
OpenAccess: –
Keywords: Molecular similarity

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