Chemical reactivity indexes in density functional theory von Chermette, H.

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Density functional theory: A powerful tool for theoretical studies in coordination chemistry von Chermette, H

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Understanding Chemical Selectivity through Well Selected Excited States von Guégan, F, Pigeon, T, De Proft, F, Tognetti, V, Joubert, L, Chermette, H, Ayers, P. W, Luneau, D, Morell, C

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Comment on "Revisiting the definition of local hardness and hardness kernel" by C. A. Polanco-Ramirez, M. Franco-Pérez, J. Carmona-Espíndola, J. L. Gázquez and P. W. Ayers, Phys. C... von Guégan, F, Lamine, W, Chermette, H, Morell, C

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Photocatalytic decolorization of Remazol Black 5 (RB5) and Procion Red MX-5B—Isotherm of adsorption, kinetic of decolorization and mineralization von Sahel, K., Perol, N., Chermette, H., Bordes, C., Derriche, Z., Guillard, C.

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Acute aquatic toxicity of organic solvents modeled by QSARs von Levet, A., Bordes, C., Clément, Y., Mignon, P., Morell, C., Chermette, H., Marote, P., Lantéri, P.

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Quantitative structure–activity relationship to predict acute fish toxicity of organic solvents von Levet, A., Bordes, C., Clément, Y., Mignon, P., Chermette, H., Marote, P., Cren-Olivé, C., Lantéri, P.

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Calculation of Ionization Potentials of Small Molecules:  A Comparative Study of Different Methods von Lemierre, Virginie, Chrostowska, Anna, Dargelos, Alain, Chermette, Henry

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DFT study of isomers of the ruthenium dihydride complex RuH2(CO)2(AsMe2Ph)2 von Said, R. Ben, Essalah, K., Sanhoury, M. A. K., Hussein, K., Boughdiri, S., Chermette, H.

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Effect of self-interaction error in the evaluation of the bond length alternation in trans -polyacetylene using density-functional theory von Ciofini, I., Adamo, C., Chermette, H.

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Absorption Spectra of Several Metal Complexes Revisited by the Time-Dependent Density-Functional Theory-Response Theory Formalism von Boulet, P, Chermette, H, Daul, C, Gilardoni, F, Rogemond, F, Weber, J, Zuber, G

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New τ-dependent correlation functional combined with a modified Becke exchange von Proynov, E., Chermette, H., Salahub, D. R.

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A posteriori corrections to systematic failures of standard density functionals: The dissociation of two-center three-electron systems von Chermette, H., Ciofini, I., Mariotti, F., Daul, C.

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A comparison of experimental and DFT calculations of 195Pt NMR shielding trends for [PtXnY6−n]2− (X, Y = Cl, Br, F and I) anions von Burger, Marga R., Kramer, J., Chermette, H., Koch, Klaus R.

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Photochemistry of the CpNiNO Complex. A Theoretical Study Using Density Functional Theory von Boulet, P, Chermette, H, Weber, J

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A density functional especially designed for hydrogen-only systems von Chermette, H., Razafinjanahary, H., Carrion, L.

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Understanding the Formation of New Clusters of Alkali and Alkaline Earth Metals:  A New Synthetic Approach, Single-Crystal Structures, and Theoretical Calculations von Fromm, Katharina M, Gueneau, E. D, Bernardinelli, G, Goesmann, H, Weber, J, Mayor-López, M.-J, Boulet, P, Chermette, H

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Assessment of Density Functional Methods for the Calculation of Ionization Potentials of Unsaturated Molecules von Joantéguy, S, Pfister-Guillouzo, G, Chermette, H

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Zwitterionic bifunctional stable zinc complexes as single catalysts for the valorization of CO2 into cyclic carbonates von Alonso de la Peña, Miguel, Merzoud, Lynda, Bussé-Côté, Dominik, Tuel, Alain, Morell, Christophe, Chermette, Henry, Christ, Lorraine

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Photocatalytic degradation of diuron: experimental analyses and simulation of HO degrees radical attacks by density functional theory calculations von Carrier, Marion, Guillard, Chantal, Besson, Michèle, Bordes, Claire, Chermette, Henry

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