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Results: 158

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
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”,
journal=”Journal of Mathematical Chemistry

J. Math. Chem., 2003, 33, 227-244
DOI: 10.1023/A:1024742724706
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
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
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
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
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
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
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
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
Keywords: Molecular similarity

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