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Results: 1193

Zexing Cao, Miquel Duran, Miquel Solà
Low-lying electronic states and molecular structure of Fe2O2
Faraday Trans., 1998, 94, 2877-2881
DOI: 10.1039/a803725f

L. Amat, D. Robert, Emili Besalú, Ramon Carbo-Dorca
Molecular Quantum Similarity Measures Tuned 3D QSAR: An Antitumoral Family Validation Study
J. Chem. Inf. Model., 1998, 38, 624-631
DOI: 10.1021/ci9800108

Emili Besalú, Josep Maria Bofill
Calculation of clustered eigenvalues of large matrices using variance minimization method
J. Comput. Chem., 1998, 19, 1777-1785
DOI: 10.1021/jo981148s

Maricel Torrent, Miquel Duran, Miquel Solà
Density Functional Study on the Preactivation Scenario of the Dtz Reaction: Carbon Monoxide Dissociation versus Alkyne Addition as the First Reaction Step
Organometallics, 1998, 17, 1492-1501
DOI: 10.1021/om9704298

ChristianSilvio Pomelli, Jacopo Tomasi, Miquel Solà
Theoretical Study on the Thermodynamics of the Elimination of Formic Acid in the Last Step of the Hydrogenation of CO2 Catalyzed by Rhodium Complexes in the Gas Phase and Supercritical CO2
Organometallics, 1998, 17, 3164-3168
DOI: 10.1021/om9711279

Sílvia Cerezo, Jordi Cortés, Marcial Moreno-Mañas, Roser Pleixats, Anna Roglans
Palladium(0)-catalyzed allylation of highly acidic and non-nucleophilic arenesulfonamides, sulfamide, and cyanamide. I.
Tetrahedron, 1998, 54, 14869-14884
DOI: 10.1016/S0040-4020(98)00930-2

Sílvia Cerezo, Jordi Cortés, Juan-Manuel López-Romero, Marcial Moreno-Mañas, Teodor Parella, Roser Pleixats, Anna Roglans
Palladium(0)-catalyzed allylation of highly acidic and non-nucleophilic arenesulfonamides, sulfamide, and cyanamide. II. Formation of medium and large heterocycles
Tetrahedron, 1998, 54, 14885-14904
DOI: 10.1016/S0040-4020(98)00931-4

Bernard Kirtman, Josep M. Luis, David M. Bishop
Simple finite field method for calculation of static and dynamic vibrational hyperpolarizabilities: Curvature contributions
The Journal of Chemical Physics, 1998, 108, 10008-10012
DOI: 10.1063/1.476460
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

David M. Bishop, Josep M. Luis, Bernard Kirtman
Additional compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities
The Journal of Chemical Physics, 1998, 108, 10013-10017
DOI: 10.1063/1.476461
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

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