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20022020
most citedAdvanced capabilities for materials modelling with Quantum ESPRESSO

7.7k citations

Showing 2017 · cond-mat.mtrl-sciShow all

8 papers · 2 filters

cond-mat.mtrl-sci201746 cited

Mesoporous silica obtained with methyltriethoxysilane as co-precursor in alkaline medium

Ana-Maria Putz, Kunzhou Wang, Adél Len +10

Mesoporous silica particles have been synthesized by sol-gel method from tetraethoxysilane (tetraethylorthosilicate, TEOS) and methyltriethoxysilane (MTES), in ethanol and water mi…

cond-mat.mtrl-sci20177.7k cited

Advanced capabilities for materials modelling with Quantum ESPRESSO

P. Giannozzi, O. Andreussi, T. Brumme +47

Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-…

cond-mat.mtrl-sci201715 cited

On Ni-Sb-Sn based skutterudites

W. Paschinger, P. F. Rogl, G. Rogl +13

Novel filled skutterudites EpyNi4Sb12-xSnx (Ep = Ba and La) have been prepared by arc melting followed by annealing at 250C, 350C and 450C up to 30 days in sealed quartz vials. A m…

cond-mat.mtrl-sci20173 cited

Thermal analysis and SANS characterisation of hybrid materials for biomedical applications

J. J. H. Lancastre, F. M. A. Margaça, L. M. Ferreira +5

Silicate hybrid materials were prepared by the sol-gel process with the addition of x wt% of zirconium propoxide (x = 0 and 1). The thermal behavior as well as the influence of Zr…

cond-mat.mtrl-sci201736 cited

Pore ordering in mesoporous matrices induced by different directing agents

Ana-Maria Putz, Cecilia Savii, Cătălin Ianăşi +6

Mesoporous silica particles of MCM-41 type were synthesized by sol-gel method from tetraethyl orthosilicate (TEOS) in 2-methoxyethanol and deionized water mixture in base condition…

cond-mat.mtrl-sci201711 cited

Structural characterization of magnetoferritin

Lucia Melníková, Zuzana Mitróová, Milan Timko +6

The physicochemical characterization of the magnetoferritin biomacromolecule in terms of morphology, structural and magnetic properties shows that iron oxides can be efficiently lo…