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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

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

Pedro Martin-Zarza, Pedro Gili, Catalina Ruiz-Perez, Fernando V. Rodriguez-Romero, German Lotter, Juan M. Arrieta, Maricel Torrent, Jordi Mestres, Miquel Solà, Miquel Duran
Preparation and characterization of pyridinium-n-carboxylate trioxochromate (VI) (n=3, 4) and pyridinium-4-carboxylic pyridine-4 carboxylate trioxochromate (VI) hemihydrate
Inorganica Chimica Acta, 1997, 258, 53-63
DOI: 10.1016/S0020-1693(96)05512-0

M. Torrent, P. Gili, Miquel Duran, Miquel Solà
Molybdenum (VI) dioxodihalides: Agreement with experiment and prediction of unknown properties through density functional theory
Int. J. Quant. Chem., 1997, 61, 405-414
DOI: 10.1021/jp962434f
Keywords: Ab initio theory, Chemical bonding

Maricel Torrent, Liqun Deng, Miquel Duran, Miquel Solà, Tom Ziegler
Density Functional Study of the [2+2]- and [2+3]-Cycloaddition Mechanisms for the Osmium-Catalyzed Dihydroxylation of Olefins
Organometallics, 1997, 16, 13-19
DOI: 10.1021/om960783q

Josep M. Luis, Miquel Duran, José L. Andrés
A systematic and feasible method for computing nuclear contributions to electrical properties of polyatomic molecules
The Journal of Chemical Physics, 1997, 107, 1501-1512
DOI: 10.1063/1.474503
Keywords: Ab initio theory, Chemical bonding, Density Functional Theory, Method development, Nonlinear optical properties

Sílvia Simon, Miquel Duran
A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application
The Journal of Chemical Physics, 1997, 107, 1529-1535
DOI: 10.1063/1.474505
Keywords: Ab initio theory, Method development, Molecular similarity