Browsing by Author "Simon i Rabasseda, Sílvia"
orcId Simon i Rabasseda, Sílvia​ researcherId Simon i Rabasseda, Sílvia​ scopusId Simon i Rabasseda, Sílvia​ ​

Les funcions de base flotants en càlculs ab initio: Propietats estructurals, grau de flotació i el teorema del virial

A floating function, ab initio study of molecular and electrical properties of field-perturbed NaCl and KCI ION-PAIRS

How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers?

A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application

Interaccions moleculars: correcció de l'error de superposició de base i propietat de les funcions flotants

Thesis open access ​

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C-H···O H-bonded complexes: how does basis set superposition error change their potential-energy surfaces?

Public and student awareness science: recreational science as a catalyst

Enhancing learning beyond the classroom: blogging and other social networking tools

La Recerca com a eina permeabilitzadora de la interfase universitat-ensenyament secundari

Dihydrogen bonds: a study

Thesis open access ​

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Química recreativa i eines 2.0 per a la didàctica i divulgació de la química = Recreational chemistry and 2.0 tools as a way to teach and disseminate chemistry

Computational modeling of charge transfer in nucleobase-aromatic amino acid complexes

Thesis open access ​

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Hands-on with two MOOCs using the MiriadaX platform

De l’aula universitària als MOOC: repte i oportunitat per a la didàctica i divulgació científica

On the performance of the Kohn-Sham orbital approach in the calculation of electron transfer parameters. the three state model

The Role of Aromaticity, Hybridization, Electrostatics, and Covalency in Resonance-Assisted Hydrogen Bonds of Adenine–Thymine (AT) Base Pairs and Their Mimics

Analysis of cooperation and electron delocalization in intermolecular hydrogen bonds

Thesis open access ​

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Influència de camps elèctrics sobre complexes amb enllaços d’hidrogen: una font de mutacions en el DNA

DFP open access ​

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Tuning the strength of the resonance-assisted hydrogen bond in o-hydroxybenzaldehyde by substitution in the aromatic ring

C6-nBnH6(2-n) i C10-nBnH8(4-n): estudi estructural

DFP open access ​

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Tuning the strength of the resonance-assisted hydrogen bond in acenes and phenacenes with two o-hydroxyaldehyde groups: the importance of topology

Experimental and DFT study on titanium-based half-sandwich metallocene catalysts and their application for production of 1-hexene from ethylene

Skinny and fat DNA

DFP open access ​

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Tuning RAHB strength exciting from singlet to triplet state with different topology of PAHs chains

DFP open access ​

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