Browsing by Author "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

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

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

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

On the Validity of the Maximum Hardness and Minimum Polarizability Principles for Non-Totally Symmetric Vibrations

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

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

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

Thesis open access ​

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Evaluation of the Analogy between Exceptions to the Generalized Maximum Hardness Principle for Non-Totally Symmetric Vibrations and the Pseudo Jahn-Teller Effect

Single and multiple addition to C60. A computational chemistry study

Thesis open access ​

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

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

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

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

Thesis open access ​

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

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

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

An assessment of a Simple Hardness Kernel Approximation for the Calculation of the Global Hardness in a series of Lewis acids and bases

The Breakdown of the Minimum Polarizability Principle in Vibrational Motions as an Indicator of the Most Aromatic Center

Electron localization function at the correlated level