Zobrazeno 1 - 10
of 12
pro vyhledávání: '"François Gygi"'
Publikováno v:
The Journal of Physical Chemistry A. 126:3392-3400
In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural properties is a complex problem; the structure of an assembled cluster ch
Autor:
Elizabeth Lee, Thomas Ludwig, Boyuan Yu, Aayush Singh, François Gygi, Jens Kehlet Nørskov, Juan de Pablo
In heterogeneous catalysis, free energy profiles of reactions govern the mechanisms, rates, and equilibria. Energetics are conventionally computed using the harmonic approximation (HA), which requires determination of critical states a priori. Here,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::add90010e129e7dcd1fa23122be4f201
https://doi.org/10.26434/chemrxiv.13374059
https://doi.org/10.26434/chemrxiv.13374059
Publikováno v:
Nature Communications, Vol 14, Iss 1, Pp 1-8 (2023)
Abstract The full realization of spin qubits for quantum technologies relies on the ability to control and design the formation processes of spin defects in semiconductors and insulators. We present a computational protocol to investigate the synthes
Externí odkaz:
https://doaj.org/article/e4d8eda913d14cec809341c5caa75ddb
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-1 (2024)
Externí odkaz:
https://doaj.org/article/ff8addcb79bc4e8e8cb2b10ff188b41f
Autor:
François Gygi
Publikováno v:
Computational Materials Science. 10:63-66
We present ab initio simulations of organic crystals carried out within Density Functional Theory using plane waves and norm-conserving pseudopotentials. Applications to the study of two crystalline phases of carbon dioxide under pressure are discuss
Publikováno v:
npj Computational Materials, Vol 7, Iss 1, Pp 1-10 (2021)
Abstract The functionality of many materials is critically dependent on the integration of dissimilar components and on the interfaces that arise between them. The description of such heterogeneous components requires the development and deployment o
Externí odkaz:
https://doaj.org/article/0821de065154497f9b1b114169a8d02c
Publikováno v:
Nature Communications, Vol 11, Iss 1, Pp 1-9 (2020)
Salts in water at extreme conditions play a fundamental role in determining the properties of the Earthʼs mantle constituents. Here the authors shed light on ion-water and ion-ion interactions for NaCl dissolved in water at conditions relevant to th
Externí odkaz:
https://doaj.org/article/4c6b8a94125449e4bb57c033ee37b56e
Publikováno v:
ChemPhysChem; Sep2005, Vol. 6 Issue 9, p1745-1749, 5p
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