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Resultats globals: 3 registres trobats en 0.02 segons.
Articles, 3 registres trobats
Articles 3 registres trobats  
1.
11 p, 2.8 MB Quantitative prediction of electronic absorption spectra of copper(II)-bioligand systems : Validation and applications / Sciortino, Giuseppe (Universitat Autònoma de Barcelona. Departament de Química) ; Maréchal, Jean-Didier (Universitat Autònoma de Barcelona. Departament de Química) ; Fábián, István (University of Debrecen. Department of Inorganic and Analytical Chemistry) ; Lihi, Norbert (University of Debrecen. Department of Inorganic and Analytical Chemistry) ; Garribba, Eugenio (Università di Sassari. Dipartimento di Chimica e Farmacia)
The visible region of the electronic absorption spectra of Cu(II) complexes was studied by time-dependent density functional theory (TD-DFT). The performance of twelve functionals in the prediction of absorption maxima (λmax) was tested on eleven compounds with different geometry, donors and charge. [...]
2020 - 10.1016/j.jinorgbio.2019.110953
Journal of Inorganic Biochemistry, Vol. 204 (March 2020) , art. 110953  
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2.
10 p, 1.7 MB How acid can become a dihydrogen complex in water? A DFT study / Ortuño, Manuel A. (Universidade de Santiago de Compostela. Centro Singular de Investigación en Química Biolóxica e Materiais Moleculares) ; Lledós, Agustí (Lledós i Falcó) (Universitat Autònoma de Barcelona. Departament de Química)
To accurate know the acidity of a dihydrogen molecule coordinated to a transition metal ion in water medium is an issue of interest in many areas, from electrochemistry to enzymes and catalysis. However, experimental determination of this magnitude is challenging, and very few values have been reported. [...]
2021 - 10.1016/j.jorganchem.2021.121957
Journal of Organometallic Chemistry, Vol. 949 (September 2021) , art. 121957  
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3.
19 p, 2.4 MB DFT Protocol for EPR prediction of paramagnetic Cu(II) complexes and application to protein binding sites / Sciortino, Giuseppe (Universitat Autònoma de Barcelona. Departament de Química) ; Lubinu, Giuseppe (Dipartimento di Chimica e Farmacia, Università di Sassar) ; Maréchal, Jean-Didier (Universitat Autònoma de Barcelona. Departament de Química) ; Garribba, Eugenio (Dipartimento di Chimica e Farmacia, Università di Sassar)
With the aim to provide a general protocol to interpret electron paramagnetic resonance (EPR) spectra of paramagnetic copper(II) coordination compounds, density functional theory (DFT) calculations of spin Hamiltonian parameters g and A for fourteen Cu(II) complexes with different charges, donor sets, and geometry were carried out using ORCA software. [...]
2018 - 10.3390/magnetochemistry4040055
Magnetochemistry, Vol. 4 (2018) , p. 1-19  
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