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Results: 1856

Ramon Carbó-Dorca, Xavier Gironés
Foundation of quantum similarity measures and their relationship to QSPR: Density function structure, approximations, and application examples
Int. J. Quantum Chem., 2005, 101, 8-20
DOI: 10.1002/qua.20191
OpenAccess: –
Keywords: Molecular similarity

Patrick Bultinck, Ramon Carbó-Dorca
Molecular quantum similarity using conceptual DFT descriptors
J Chem Sci, 2005, 117, 425-435
DOI: 10.1007/BF02708346

Miquel Torrent-Sucarrat, Miquel Duran, Josep M. Luis, Miquel Solà
Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer
J Chem Sci, 2005, 117, 549-554
DOI: 10.1007/BF02708361

Ramon Carbó-Dorca
Molecular Nuclear Fields: A Naïve Perspective
J Math Chem, 2005, 38, 671-676
DOI: 10.1007/s10910-005-6911-5
OpenAccess: –
Keywords: Molecular similarity

Ramon Carbó-Dorca
Deduction of Heisenberg relations and Schrödinger equation through the structure of N -dimensional parameterized metric vector spaces
J Math Chem, 2005, 38, 89-101
DOI: 10.1007/s10910-005-4531-8
OpenAccess: –
Keywords: Molecular similarity

Manuela Merchán, Luis Serrano-Andrés, Michael A. Robb, Lluís Blancafort
Triplet-State Formation along the Ultrafast Decay of Excited Singlet Cytosine
J. Am. Chem. Soc., 2005, 127, 1820-1825
DOI: 10.1021/ja044371h

Lluís Blancafort, Patricia Hunt, Michael A. Robb
Intramolecular Electron Transfer in Bis(methylene) Adamantyl Radical Cation: A Case Study of Diabatic Trapping
J. Am. Chem. Soc., 2005, 127, 3391-3399
DOI: 10.1021/ja043879h

Eduard Matito, Miquel Duran, Miquel Solà
The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization
J. Chem. Phys., 2005, 122, 014109
DOI: 10.1063/1.1824895

Alexander A. Voityuk
Estimates of electronic coupling for excess electron transfer in DNA
J. Chem. Phys., 2005, 123, 034903
DOI: 10.1063/1.1961400

Josep M. Luis, Miquel Torrent-Sucarrat, Miquel Solà, David M. Bishop, Bernard Kirtman
Calculation of FranckCondon factors including anharmonicity: Simulation of the C[sub 2]H[sub 4]+]X[sup 2]B[sub 3u]C[sub 2]H[sub 4]X[sup 1]A[sub g] band in the photoelectron spectrum of ethylene
J. Chem. Phys., 2005, 122, 184104
DOI: 10.1063/1.1896362