quantum espresso (Thonhauser GmbH)
90
Structured Review
Thonhauser GmbH
quantum espresso
Quantum Espresso, supplied by Thonhauser GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/quantum+espresso/quantum+espresso/pmc10000586__nl2c04048_si_001-76-55-39
Average 90 stars, based on 1 article reviews
Quantum Espresso, supplied by Thonhauser GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/quantum+espresso/quantum+espresso/pmc10000586__nl2c04048_si_001-76-55-39
Average 90 stars, based on 1 article reviews
quantum espresso - by Bioz Stars,
2026-10
90/100 stars
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other:Article Title: Ab initio deep neural network simulations reveal that carbonic acid dissociation is dominated by minority cis-trans conformers Article Snippet: Article Title: Conventional High-Temperature Superconductivity at Ambient Pressure in Zincblende-Like Light-Element Compounds. Article Snippet: To validate the feasibility of high-temperature superconductivity in light-element compounds at ambient pressure, we designed a class of XY4Z4 (Y4Z4 = B4N4, Si4C4, B4P4) structures based on the zincblende configuration.. Using highthroughput calculations based on density functional theory, we evaluate 201 compounds and identify 17 materials that are both dynamically and mechanically stable at ambient pressure.. These materials demonstrate an insulator-to-metal transition achieved through carrier doping, including 12 superconductors, with 4 of them showing a Tc above 20 K. Notably, LiB4N4 and MgB4P4 stand out with predicted Tc values of 67 and 45 K, respectively, both surpassing the Tc of MgB2. Article Title: Computational Insights into the Energetics of Single C 2 -C 10 Aliphatic Moieties Adsorbed on the Hydrogenated Silicon (111) Surface. Article Snippet: ; Article Title: Efficient adsorption of Pb 2+ and Cd 2+ in water by functionalized lignin-rich ragweed biochar: Combining experiments, DFT calculation, and projected density of states. Article Snippet: This study utilized ragweed rich in lignin as raw material, along with cost-effective magnesium chloride hexahydrate (MgCl2·6H2O) and potassium citrate (KC6H5O7) as modifiers, to create a functionalized biochar material (FBC) containing magnesium oxide (MgO).. This FBC removed cadmium (Cd2+) and lead (Pb2+) from aqueous solutions.. The findings indicated that FBC, compared to the original biochar (BC), had a greater specific surface area and larger pore volume, thus facilitating the loading of a significant amount of MgO particles onto FBC. Article Title: Unveiling the Interfacial Reconstruction Mechanism Enabling Stable Growth of the Delafossite PdCoO 2 on Al 2 O 3 and LaAlO 3 . Article Snippet: Condensed matter: an Institute of Physics journal 2009, 21, No. 395502. (27) Giannozzi, P.; Andreussi, O.; Brumme, T.; Bunau, O.; Buongiorno Nardelli, M.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Cococcioni, M.; Colonna, N.; Carnimeo, I.; Dal Corso, A.; de Gironcoli, S.; Delugas, P.; DiStasio, R. A., Jr.; Ferretti, A.; Floris, A.; Fratesi, G.; Fugallo, G.; Gebauer, R.; Gerstmann, U.; Giustino, F.; Gorni, T.; Article Title: Elucidating the non-covalent interactions that trigger interdigitation in lead-halide layered hybrid perovskites Article Snippet: Giannozzi, P.; Andreussi, O.; Brumme, T.; Bunau, O.; Buongiorno Nardelli, M.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Cococcioni, M.; Colonna, N.; Carnimeo, I.; Article Title: Direct imaging of band structure for powdered rhombohedral boron monosulfide by micro-focused ARPES Article Snippet: ; Article Title: Ab Initio Investigation of the Physical Properties of Pb-Rich Compounds Pb 2 X ( X = Rh, Pd, and Au). Article Snippet: In this study, detailed physical properties including electronic, elastic, mechanical, phonon, and electron−phonon interaction properties of three Pb-rich compounds Pb2X (X = Rh, Pd, and Au) have been researched by performing scalar relativistic and full relativistic ab initio pseudopotential calculations based on density functional theory with its generalized gradient approximation.. A comparison of scalar relativistic and full relativistic results reveals that the existence of Pb 6p electrons at the Fermi level increases with the enhanced mass of the X element in Pb2X compounds, making the effect of spin−orbit coupling on their physical properties more pronounced because Pb 6p electrons are well-known to have a strong spin−orbit interaction.. In particular, when spin−orbit coupling is taken into account, the electron−phonon interaction in all the examined compounds becomes stronger with being the strongest for Pb2Au. |