María Besora

Microkinetic modeling in homogeneous catalysis

María Besora, Feliu Maseras · Wiley Interdisciplinary Reviews Computational Molecular Science · 2018 · 148 citations

Natural Sciences, Chemical Engineering, Chemistry +17

Calculation of Reaction Free Energies in Solution: A Comparison of Current Approaches

María Besora, Pietro Vidossich, Agustı́ Lledós et al. · The Journal of Physical Chemistry A · 2018 · 130 citations · Full text

Natural Sciences, Chemistry, Physics +17

A Combined Theoretical and Experimental Study on the Role of Spin States in the Chemistry of Fe(CO)₅ Photoproducts

María Besora, José‐Luis Carreón‐Macedo, Alexander J. Cowan et al. · Journal of the American Chemical Society · 2009 · 121 citations

Natural Sciences, Chemistry, Physics +17

Gold(I) Carbenes by Retro-Buchner Reaction: Generation and Fate

Yahui Wang, Paul R. McGonigal, Bart Herlé et al. · Journal of the American Chemical Society · 2013 · 116 citations · Full text

Natural Sciences, Chemistry, Catalysis +16

Bond energy M–C/H–C correlations: dual theoretical and experimental approach to the sensitivity of M–C bond strength to substituentsElectronic supplementary information (ESI) available: methods of calculation; Fig. S1: Comparison of calculated and experimental C–H bond dissociation energies for organic molecules; Table S1, comparison of calculated and experimental CO-stretching frequencies; Table S2, total energies, BDE for Re–C and H–C; Table S3, NPA charges q(C) and q(aryl) for the organic fragments C6H6–nFn and the rhenium complexes; preparation and spectroscopic data for Re(η5-C5Me5)(CO)2(2,6-C6H3F2)H. See http://www.rsc.org/suppdata/cc/b2/b210036n/

Eric Clot, María Besora, Feliu Maseras et al. · Chemical Communications · 2003 · 102 citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +10