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Results: 1412

Claudio Amovilli, FrancaMaria Floris, Miquel Solà, Jacopo Tomasi
Theoretical Study of the Proton Transfer between Water and [FeH(CO)4 ] in Aqueous Solution and Relevance to the Water-Gas Shift Reaction Catalyzed by Iron Pentacarbonyl in the Condensed Phase
Organometallics, 2001, 20, 1310-1316
DOI: 10.1021/om000854s

Boris N. Plakhutin, Ramon Carbó-Dorca
Erratum to “Icosahedral symmetry structures with open-shell electronic configuration h (N=1–9)”
Physics Letters A, 2001, 279, 102-103
DOI: 10.1016/S0375-9601(00)00788-X
Keywords: Molecular similarity

David Robert, Xavier Gironés, Ramon Carbó-Dorca
Molecular Quantum Similarity Measures as Descriptors for Quantum QSAR
Polycyclic Aromatic Compounds, 2001, 19, 51-71
DOI: 10.1080/10406630008034722
Keywords: Molecular similarity

Josep M. Luis, Miquel Duran, Bernard Kirtman
Field-induced coordinates for the determination ofdynamic vibrational nonlinear optical properties
The Journal of Chemical Physics, 2001, 115, 4473-4483
DOI: 10.1063/1.1390525
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

Xavier Gironés, Ana Gallegos, Ramon Carbó-Dorca
Advances in Quantum Chemistry
Adv Quantum Chem, 2000, 38, 1-63
DOI: 10.1016/S0065-3276(00)38002-9
Keywords: Molecular similarity

Maricel Torrent, Miquel Solà, Gernot Frenking
Theoretical Studies of Some Transition-Metal-Mediated Reactions of Industrial and Synthetic Importance
Chem. Rev., 2000, 100, 439-494
DOI: 10.1021/cr980452i

Marta Forés, Miquel Duran, Miquel Solà
Substituent effects on the intramolecular proton transfer in the ground and lowest-lying singlet excited states of salicylaldimine
Chemical Physics, 2000, 260, 53-64
DOI: 10.1016/S0301-0104(00)00270-6

Ramon Carbó-Dorca
Stochastic transformation of quantum similarity matrices and their use in quantum QSAR (QQSAR) models
Int. J. Quantum Chem., 2000, 79, 163-177
DOI: 10.1002/1097-461X(2000)79:3<163::AID-QUA2>3.0.CO;2-0
Keywords: Molecular similarity

David Robert, Lluís Amat, Ramon Carbó‐Dorca
Quantum similarity QSAR: Study of inhibitors binding to thrombin, trypsin, and factor Xa, including a comparison with CoMFA and CoMSIA methods
Int. J. Quantum Chem., 2000, 80, 265-282
DOI: 10.1002/1097-461X(2000)80:3<265::AID-QUA1>3.0.CO;2-K
Keywords: Molecular similarity

Josep M. Luis, Benoít Champagne, Bernard Kirtman
Calculation of static zero-point vibrational averaging corrections and other vibrational curvature contributions to polarizabilities and hyperpolarizabilities using field-induced coordinates
Int. J. Quantum Chem., 2000, 80, 471-479
DOI: 10.1002/1097-461X(2000)80:3<471::AID-QUA17>3.0.CO;2-B
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

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