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Results: 1856

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

Lluís Blancafort, Miquel Torrent-Sucarrat, Josep M. Luis, Miquel Duran, Miquel Solà
Evaluation of the Analogy between Exceptions to the Generalized Maximum Hardness Principle for Non-Totally-Symmetric Vibrations and the Pseudo-JahnTeller Effect
J. Phys. Chem. A, 2003, 107, 7337-7339
DOI: 10.1021/jp034557n

Mauricio Cafiero, Ludwik Adamowicz, Miquel Duran, Josep M. Luis
Nonadiabatic and Born–Oppenheimer calculations of the polarizabilites of LiH and LiD
Journal of Molecular Structure: THEOCHEM, 2003, 633, 113-122
DOI: 10.1016/S0166-1280(03)00266-5
OpenAccess: –
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

Pedro Salvador, Joseph E. Curtis, Douglas J. Tobias, Pavel Jungwirth
Polarizability of the nitrate anion and its solvation at the air/water interface
Phys. Chem. Chem. Phys., 2003, 5, 3752-3757
DOI: 10.1039/b304537d

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

Lluís Blancafort, Paolo Celani, Michael J. Bearpark, Michael A. Robb
A valence-bond-based complete-active-space self-consistent-field method for the evaluation of bonding in organic molecules
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2003, 110, 92-99
DOI: 10.1007/s00214-003-0459-x

Emili Besalú, Xavier Gironés, Lluís Amat, Ramon Carbó-Dorca
Molecular Quantum Similarity and the Fundamentals of QSAR
Acc. Chem. Res., 2002, 35, 289-295
DOI: 10.1021/ar010048x