Browsing by Author "Torrent Sucarrat, Miquel"
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Testing the applicability of density functional theory to zinc dihalides

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

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

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

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

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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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

Variational calculation of vibrational linear and nonlinear optical properties

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

Variational calculation of static and dynamic vibrational nonlinear optical properties

Role of vibrational anharmonicity in atmospheric radical hydrogen-bonded complexes

O2 Activation and Selective Phenolate ortho Hydroxylation by an Unsymmetric Dicopper m-h1:h1 -Peroxido Complex

Evaluation of the nonlinear optical properties for an expanded porphyrin Hückel-Möbius aromaticity switch

Design of Hückel-Möbius Topological Switches with High Nonlinear Optical Properties

Relevance of the DFT method to study expanded porphyrins with different topologies

Fast and Simple Evaluation of the Catalysis and Selectivity Induced by External Electric Fields