Zobrazeno 1 - 10
of 64
pro vyhledávání: '"Maximilian, Amsler"'
Publikováno v:
Nuclear Materials and Energy, Vol 15, Iss , Pp 64-70 (2018)
Density functional theory (DFT) has become a standard tool for ab-initio simulations for a wide range of applications. While the intrinsic cubic scaling of DFT was for a long time limiting the accessible system size to some hundred atoms, the recent
Externí odkaz:
https://doaj.org/article/cba7b3fdc3d34a188572153f9269c126
Publikováno v:
The Journal of Physical Chemistry C. 126:6556-6563
Publikováno v:
Physical Review X, Vol 8, Iss 4, p 041021 (2018)
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by predicting the
Externí odkaz:
https://doaj.org/article/8f9645cb31a0485dbc9c50b07a6391c9
Publikováno v:
Journal of the American Chemical Society. 144(8)
Simple arguments based on orbital energies and crystal symmetry suggest the band gap of CsTaS
Publikováno v:
Goesten, M, Xia, Y, Aschauer, U & Amsler, M 2022, ' Conformational Gap Control in CsTaS 3 ', Journal of the American Chemical Society, vol. 144, no. 8, pp. 3398–3410 . https://doi.org/10.1021/jacs.1c10947
Simple arguments based on orbital energies and crystal symmetry suggest the band gap of CsTaS3 to be suitable for solar cell photovoltaics. Here, we combine chemical theory with sophisticated calculations to describe an intricate relationship between
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e26b6628710424b77917b90464aa08eb
https://pure.au.dk/portal/da/publications/conformational-gap-control-in-cstas3(60899079-981c-42d0-955f-bd37b8912f16).html
https://pure.au.dk/portal/da/publications/conformational-gap-control-in-cstas3(60899079-981c-42d0-955f-bd37b8912f16).html
Autor:
Sebastian Ament, Maximilian Amsler, Duncan R. Sutherland, Ming-Chiang Chang, Dan Guevarra, Aine B. Connolly, John M. Gregoire, Michael O. Thompson, Carla P. Gomes, R. Bruce van Dover
Publikováno v:
Science Advances
Description
Artificial intelligence accelerates the search and discovery of new metastable materials for energy applications.
Autonomous experimentation enabled by artificial intelligence offers a new paradigm for accelerating scientific di
Artificial intelligence accelerates the search and discovery of new metastable materials for energy applications.
Autonomous experimentation enabled by artificial intelligence offers a new paradigm for accelerating scientific di
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bec8e1c49c4d087fe3c3240d65670267
https://resolver.caltech.edu/CaltechAUTHORS:20211220-590745000
https://resolver.caltech.edu/CaltechAUTHORS:20211220-590745000
Autor:
Maximilian Amsler, Maarten G. Goesten
Publikováno v:
ACS Materials Letters. 1:30-36
Conventional superconductivity is a phenomenon where lattice vibrations, phonons, steer electrons through a solid with zero resistance. We theoretically predict such phonon-mediated superconductivity to occur in a covalent triazine framework, CTF-0,
Publikováno v:
CrystEngComm. 21:3948-3953
In this study, we discovered a method to synthesize large single crystals of Cu-BTC MOFs (Cu-s) with the assistance of a surfactant (PF-127) in an ethanol–water mixture solution. Single crystal and powder XRD (X-ray diffraction) measurements reveal
Publikováno v:
Physical Review B. 103
We study the thermal transport properties of three CaF$_{2}$ polymorphs up to a pressure of 30 GPa using first-principle calculations and an interatomic potential based on machine learning. The lattice thermal conductivity $\kappa$ is computed by ite
Autor:
Duncan R. Sutherland, R. Bruce van Dover, Katie Rose Gann, Sebastian Ament, Aine Boyer Connolly, Ming-Chiang Chang, John M. Gregoire, Carla P. Gomes, Dan Guevarra, Vidit Gupta, Maximilian Amsler, Michael Thompson
Publikováno v:
ACS combinatorial science. 22(12)
Recent advances in high-throughput experimentation for combinatorial studies have accelerated the discovery and analysis of materials across a wide range of compositions and synthesis conditions. However, many of the more powerful characterization me