Zobrazeno 1 - 10
of 86
pro vyhledávání: '"Fernando D. Vila"'
Publikováno v:
Frontiers in Chemistry, Vol 6 (2018)
Extended x-ray absorption fine structure (EXAFS) is well-suited for investigations of structure and disorder of complex materials. Recently, experimental measurements and analysis of EXAFS have been carried out to elucidate the mechanisms responsible
Externí odkaz:
https://doaj.org/article/68432fc264a445fcb4f1bb92352e509c
Publikováno v:
Frontiers in Chemistry, Vol 6 (2018)
We present a study of the origin of the negative thermal expansion (NTE) on ZrW2O8 by combining an efficient approach for computing the dynamical matrix with the Lanczos algorithm for generating the phonon density of states in the quasi-harmonic appr
Externí odkaz:
https://doaj.org/article/ace07fb545454375b1a46f6f5c7a370f
Publikováno v:
ACS Catalysis. 13:6549-6561
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::952b351e20bdb78a5fb79643bfe7536d
https://doi.org/10.1021/acscatal.3c01021
https://doi.org/10.1021/acscatal.3c01021
Autor:
Sindhu S. Nathan, Arun S. Asundi, Adam S. Hoffman, Jiyun Hong, Chengshuang Zhou, Fernando D. Vila, Matteo Cargnello, Simon R. Bare, Stacey F. Bent
Publikováno v:
Journal of Catalysis. 414:125-136
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d86d95c0c424049bef39834e6e71b98d
https://doi.org/10.1016/j.jcat.2022.08.026
https://doi.org/10.1016/j.jcat.2022.08.026
Autor:
Celeste L. Melamed, Moira K. Miller, Jacob Cordell, Linda Pucurimay, Alyssa Livingood, Rekha R. Schnepf, Jie Pan, Karen N. Heinselman, Fernando D. Vila, Allison Mis, Dennis Nordlund, Ben Levy-Wendt, Stephan Lany, Eric S. Toberer, Steven T. Christensen, Adele C. Tamboli
Publikováno v:
Chemistry of Materials. 34:3910-3919
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1ff4b05320a53ba23562f072d378f18f
https://doi.org/10.1021/acs.chemmater.1c03938
https://doi.org/10.1021/acs.chemmater.1c03938
Publikováno v:
Physical Chemistry Chemical Physics. 24:13461-13473
Green's function approaches facilitate efficient and accurate calculations of X-ray spectra that include key many-body effects.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7253050a6dc4b51b7caeb1d9fa9116d9
https://doi.org/10.1039/d2cp01167k
https://doi.org/10.1039/d2cp01167k
Autor:
Himadri Pathak, Ajay Panyala, Bo Peng, Nicholas P. Bauman, Erdal Mutlu, John J. Rehr, Fernando D. Vila, Karol Kowalski
We report the implementation of the real-time equation-of-motion coupled-cluster (RT-EOM-CC) cumulant Green's function method [J. Chem. Phys. 152, 174113 (2020)] within the Tensor Algebra for Many-body Methods (TAMM) infrastructure. TAMM is a massive
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2bac94edb89726571fea869a8b4c447a
Publikováno v:
The Journal of Physical Chemistry C. 125:27901-27908
The X-ray absorption near-edge structure (XANES) can provide uniquely detailed information on the coordination environments of important Ga-containing materials with unknown structures, including c...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bb743146631c7a52e88b8e6335597a81
https://doi.org/10.1021/acs.jpcc.1c07728
https://doi.org/10.1021/acs.jpcc.1c07728
Publikováno v:
Journal of Synchrotron Radiation. 28:1801-1810
The real-space Green's function code FEFF has been extensively developed and used for calculations of X-ray and related spectra, including X-ray absorption (XAS), X-ray emission (XES), inelastic X-ray scattering, and electron energy-loss spectra. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::664797243b8645c5418b5b92c5fffe53
https://doi.org/10.1107/s1600577521008614
https://doi.org/10.1107/s1600577521008614
X-ray absorption spectroscopy (XAS), (Extended X-ray Absorption Fine Structure (EXAFS) and X-ray Absorption Near-Edge Structure (XANES)), is a key technique within the heterogeneous catalysis community to probe the structure and properties of active
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1f57fb9d31ffdaa0b9006c6aa8b4326f
https://doi.org/10.26434/chemrxiv-2022-k7gdl
https://doi.org/10.26434/chemrxiv-2022-k7gdl