Visualitzant Departament de Química per autor "Simon i Rabasseda, Sílvia"
orcId Simon i Rabasseda, Sílvia​ researcherId Simon i Rabasseda, Sílvia​ scopusId Simon i Rabasseda, Sílvia​ ​

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

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

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

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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

Tesi open access ​

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

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

Towards mild conditions by predictive catalysis via sterics in the Ru-catalyzed hydrogenation of thioesters

Chelation enforcing a dual gold configuration in the catalytic hydroxyphenoxylation of alkynes

Resonance -assisted hydrogen bond- revisiting the original concept in the context of its criticism in the literature

Unveiling the complexity of the dual gold(I) catalyzed intermolecular hydroamination of alkynes leading to vinylazoles

Successive Diels–Alder Cycloadditions of Cyclopentadiene to [10]CPP⊃C60: A Computational Study

Effect of support hydrophobicity of halloysite-based catalysts on the polyalphaolefin hydrofinishing performance

Combining Both Acceptorless Dehydrogenation and Borrowing Hydrogen Mechanisms in One System as Described by DFT Calculations

Luminescent Chiral Furanol-PAHs via Straightforward Ni-Catalysed Csp2−F Functionalization: Mechanistic Insights into the Scholl Reaction