From the 1 of 373 papers with an AI index.
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- Centre National de la Recherche ScientifiqueFR73 papers
- Istituto Nazionale di Fisica Nucleare, Sezione di Milano BicoccaIT66 papers
- Brera Astronomical ObservatoryIT65 papers
- University of BolognaIT52 papers
- National Institute for AstrophysicsIT49 papers
- University of ZurichCH48 papers
- European Organization for Nuclear ResearchCH47 papers
- Imperial College LondonGB41 papers
- Istituto Nazionale di Fisica Nucleare, Sezione di Roma IIT41 papers
- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR40 papers
- Rutherford Appleton LaboratoryGB39 papers
- Istituto Nazionale di Fisica Nucleare, Laboratori Nazionali di FrascatiIT38 papers
9 papers · 1 filter
Nuclear quantum effects in ab initio dynamics: theory and experiments for lithium imide
Michele Ceriotti, Giacomo Miceli, Antonino Pietropaolo +5
Owing to their small mass, hydrogen atoms exhibit strong quantum behavior even at room temperature. Including these effects in first principles calculations is challenging, because…
Static disorder and structural correlations in the low temperature phase of lithium imide
Giacomo Miceli, Michele Ceriotti, Marco Bernasconi +1
Based on ab-initio molecular dynamics simulations, we investigate the low temperature crystal structure of Li2NH which in spite of its great interest as H-storage material is still…
Opportunities and challenges in the use of heavily doped polycrystalline silicon as a thermoelectric material. An experimental study
Dario Narducci, Ekaterina Selezneva, Gianfranco Cerofolini +3
Large-volume deployment of Si-based Seebeck generators can be foreseen only if polycrystalline rather than single crystalline materials can be actually used. The aim of this study…
Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
P. Giannozzi, S. Baroni, N. Bonini +30
Quantum ESPRESSO is an open‑source software suite for performing density‑functional theory calculations of electronic structure and materials properties using plane‑wave and pseudo…
Impact-driven effects in thin-film growth: steering and transient mobility at the Ag(110) surface
Michele Ceriotti, Riccardo Ferrando, Francesco Montalenti
Low-energy atomic impacts on the Ag(110) surface are investigated by molecular dynamics simulations based on reliable many-body semiempirical potentials. Trajectory deflections (st…
Diffusion and desorption of SiH3 on hydrogenated H:Si(100)-(2x1) from first principles
Michele Ceriotti, Marco Bernasconi
We have studied diffusion pathways of a silyl radical adsorbed on the hydrogenated Si (100)-(2x1) surface by density-functional theory. The process is of interest for the growth of…