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Results: 777

Marta Forés, Miquel Duran, Miquel Solà
Intramolecular proton transfer in the ground and the two lowest-lying singlet excited states of 1-amino-3-propenal and related species
Chemical Physics, 1998, 234, 1-19
DOI: 10.1016/S0301-0104(98)00165-7

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

Jordi Mestres, Miquel Solà
Diels−Alder Cycloadditions of 1,3-Butadiene to Polycyclic Aromatic Hydrocarbons (PAH). Quantifying the Reactivity Likeness of Bowl-Shaped PAHs to C60
J. Org. Chem., 1998, 63, 7556-7558
DOI: 10.1021/jo981148s

Sílvia Simon, Miquel Duran
Floating basis functions in ab initio MO calculations: performance of the DIIS method and computation of vibrational contributions to electric properties
Journal of Molecular Structure: THEOCHEM, 1998, 455, 165-173
DOI: 10.1016/S0166-1280(98)00114-6
Keywords: Ab initio theory, Chemical bonding

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

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

Josep M. Luis, Josep Martí, Miquel Duran, José L. Andrés, Bernard Kirtman
Nuclear relaxation contribution to static and dynamic (infinite frequency approximation) nonlinear optical properties by means of electrical property expansions: Application to HF, CH4, CF4, and SF6
The Journal of Chemical Physics, 1998, 108, 4123-4130
DOI: 10.1063/1.475810
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

Josep M. Luis, Josep Martí, Miquel Duran, José L. Andrés
Nuclear relaxation and vibrational contributions to the static electrical properties of polyatomic molecules: beyond the Hartree-Fock approximation
Chemical Physics, 1997, 217, 29-42
DOI: 10.1016/S0301-0104(97)00031-1
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

Zexing Cao, Miquel Duran, Miquel Solà
Low-lying electronic states and molecular structure of FeO2 and FeO2
Chemical Physics Letters, 1997, 274, 411-421
DOI: 10.1016/S0009-2614(97)00686-6

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