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Results: 1477

Pedro Salvador, Małgorzata M. Szczȩśniak
Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: Application to (HF)[sub n] (n=3,4)
J. Chem. Phys., 2003, 118, 537
DOI: 10.1063/1.1527011

Miquel Torrent-Sucarrat, Miquel Solà, Miquel Duran, Josep M. Luis, Bernard Kirtman
Basis set and electron correlation effects on ab initio electronic and vibrational nonlinear optical properties of conjugated organic molecules
J. Chem. Phys., 2003, 118, 711
DOI: 10.1063/1.1521725

Michael Klene, Michael A. Robb, Lluís Blancafort, Michael J. Frisch
A new efficient approach to the direct restricted active space self-consistent field method
J. Chem. Phys., 2003, 119, 713
DOI: 10.1063/1.1578620

Miquel Torrent-Sucarrat, Josep M. Luis, Miquel Duran, Alejandro Toro-Labbé, Miquel Solà
Relations among several nuclear and electronic density functional reactivity indexes
J. Chem. Phys., 2003, 119, 9393
DOI: 10.1063/1.1615763

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

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

Miguel Costas, Lawrence Que
Ligand topology tuning of non-heme iron-catalyzed hydrocarbon oxidations
Journal of Inorganic Biochemistry, 2003, 96, 120
DOI: 10.1016/S0162-0134(03)80596-2

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