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David Robert, Ramon Carbó-Dorca
General Trends in Atomic and Nuclear Quantum Similarity Measures
Int. J. Quantum Chem., 2000, 77, 685-692
DOI: 10.1002/(SICI)1097-461X(2000)77:3<685::AID-QUA8>3.0.CO;2-2
Keywords: Molecular similarity

Lluís Amat, Ramon Carbó-Dorca
Molecular Electronic Density Fitting Using Elementary Jacobi Rotations under Atomic Shell Approximation
J. Chem. Inf. Comput. Sci., 2000, 40, 1188-1198
DOI: 10.1021/ci0000272
Keywords: Molecular similarity

Xavier Gironés, Ana Gallegos, Ramon Carbó-Dorca
Modeling Antimalarial Activity:  Application of Kinetic Energy Density Quantum Similarity Measures as Descriptors in QSAR
J. Chem. Inf. Comput. Sci., 2000, 40, 1400-1407
DOI: 10.1021/ci0004558
Keywords: Molecular similarity

David Robert, Xavier Gironés, Ramon Carbó-Dorca
Quantification of the Influence of Single-Point Mutations on Haloalkane Dehalogenase Activity:  A Molecular Quantum Similarity Study
J. Chem. Inf. Comput. Sci., 2000, 40, 839-846
DOI: 10.1021/ci9903408
Keywords: Molecular similarity

Pedro Salvador, Xavier Fradera, Miquel Duran
Effect of basis set superposition error on the electron density of molecular complexes
J. Chem. Phys., 2000, 112, 10106
DOI: 10.1063/1.481703

Josep M. Luis, Miquel Duran, Benoı̂t Champagne, Bernard Kirtman
Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates
J. Chem. Phys., 2000, 113, 5203-
DOI: 10.1063/1.1290022
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

Pedro Salvador, Sílvia Simon, Miquel Duran, J. J. Dannenberg
C-H···O H-bonded complexes: How does basis set superposition error change their potential-energy surfaces?
J. Chem. Phys., 2000, 113, 5666
DOI: 10.1063/1.1290010

Xavier Gironés, Lluís Amat, David Robert, Ramon Carbó-Dorca
Use of electron-electron repulsion energy as a molecular descriptor in QSAR and QSPR studies
J. Comput. AID Mol. Des., 2000, 4, 477-485
DOI: 10.1023/A:1008136520396
Keywords: Molecular similarity

Bernard Kirtman, Benoit Champagne, Josep M. Luis
Efficient treatment of the effect of vibrations on electrical, magnetic, and spectroscopic properties
J. Comput. Chem., 2000, 21, 1572-1588
DOI: 10.1002/1096-987X(200012)21:16<1572::AID-JCC14>3.0.CO;2-8
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy

Marta Forés, Miquel Duran, Miquel Solà, Ludwik Adamowicz
Theoretical characterization of intramolecular proton transfer in the ground and the lowest-lying triplet excited states of 1-amino-3-propenal: a methodological comparison
J. Comput. Chem., 2000, 21, 257-269
DOI: 10.1002/(SICI)1096-987X(200003)21:4<257::AID-JCC2>3.0.CO;2-F

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