Visualitzant per autor "Solà i Puig, Miquel"
orcId Solà i Puig, Miquel​ researcherId Solà i Puig, Miquel​ scopusId Solà i Puig, Miquel​ ​

First-order molecular descriptors for molecular steric similarity

Testing the applicability of density functional theory to zinc dihalides

First-order molecular descriptors for molecular steric similarity

A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods

Exploring chromium (VI) dioxodihalides chemistry: is density functional theory the most suitable tool?

The parent Diels-Alder cycloaddition reaction: a DFT study of the concerted and stepwise mechanism

Theorethical study on the ground and excited states of Chromyl Fluoride (CrO2F2)

Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties

Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?

Relations among several nuclear and electronic density functional reactivity indexes

Índexos de localització i deslocalització derivats de la densitat bielectrònica: anàlisi i aplicacions en estructura molecular, reactivitat química i aromaticitat

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Single and multiple addition to C60. A computational chemistry study

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The hardness profile as a tool to detect spurious stationary points in the potential energy surface

Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules

Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization

Desenvolupament, implementació i aplicació de noves metodologies per a l'estudi de la reactivitat química i de les propietats òptiques no lineals

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Calculation of Franck-Condon factors including anharmonicity: simulation of the C2 H4+ X̃2B 3u←C2 H4X̃1 Ag band in the photoelectron spectrum of ethylene

The aromatic fluctuation index (FLU): a new aromaticity index based on electron delocalization

Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer

Electron localization function at the correlated level

Erratum: "The aromatic fluctuation index (FLU): a new aromaticity index based on electron delocalization" [J. Chem Phys. 122, 014109 (2005)]

Cuestionada la interpretación de Bader sobre el significado de los puntos críticos de enlace

Aromaticity measures from Fuzzy-atom Bond Orders (FBO). The aromatic fluctuation (FLU) and the para-delocalization (PDI) indexes

Isomerism and C-H, C-C, O-O, C-O bond activation studies by transition metals

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