Elastic properties of six silicate garnet end members from accurate ab initio simulations
Erba, Alessandro, Mahmoud, Agnes, Orlando, Roberto, Dovesi, Roberto
Published in Physics and chemistry of minerals (01.02.2014)
Published in Physics and chemistry of minerals (01.02.2014)
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The nature of the Pt(111)/α-Fe 2 O 3 (0001) interfaces revealed by DFT calculations
Mahmoud, Agnes, Deleuze, Pierre-Marie, Dupont, Céline
Published in The Journal of chemical physics (28.05.2018)
Published in The Journal of chemical physics (28.05.2018)
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Anharmonic calculations of vibrational spectra for molecular adsorbates: A divide-and-conquer semiclassical molecular dynamics approach
Cazzaniga, Marco, Micciarelli, Marco, Moriggi, Francesco, Mahmoud, Agnes, Gabas, Fabio, Ceotto, Michele
Published in The Journal of chemical physics (14.03.2020)
Published in The Journal of chemical physics (14.03.2020)
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One Step Toward a New Generation of C‑MOS Compatible Oxide P–N Junctions: Structure of the LSMO/ZnO Interface Elucidated by an Experimental and Theoretical Synergic Work
Pullini, Daniele, Sgroi, Mauro Francesco, Mahmoud, Agnes, Gauquelin, Nicolas, Maschio, Lorenzo, Ferrari, Anna Maria, Groenen, Rik, Damen, Cas, Rijnders, Guus, van den Bos, Karel Hendrik Wouter, Van Aert, Sandra, Verbeeck, Johan
Published in ACS applied materials & interfaces (21.06.2017)
Published in ACS applied materials & interfaces (21.06.2017)
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The Raman spectrum of grossular garnet: a quantum mechanical simulation of wavenumbers and intensities
Maschio, Lorenzo, Demichelis, Raffaella, Orlando, Roberto, Pierre, Marco De La, Mahmoud, Agnes, Dovesi, Roberto
Published in Journal of Raman spectroscopy (01.08.2014)
Published in Journal of Raman spectroscopy (01.08.2014)
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