Zobrazeno 1 - 10
of 346
pro vyhledávání: '"John J. Rehr"'
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
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:
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
Autor:
Fernando D. Vila, John J. Rehr, Himadri Pathak, Bo Peng, Ajay Panyala, Erdal Mutlu, Nicholas P. Bauman, Karol Kowalski
Publikováno v:
The Journal of chemical physics. 157(4)
Newly developed coupled-cluster (CC) methods enable simulations of ionization potentials and spectral functions of molecular systems in a wide range of energy scales ranging from core-binding to valence. This paper discusses the results obtained with
Publikováno v:
Physical Chemistry Chemical Physics. 25:7572-7573
This themed collection includes a series of articles on recent advances in theory, software, and analysis tools for modelling core-electron spectroscopy.
Publikováno v:
International Tables for Crystallography ISBN: 9781119433941
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::963ad5b1159c52985dc5cc1d51da7a81
https://doi.org/10.1107/s1574870720004723
https://doi.org/10.1107/s1574870720004723
Autor:
John J. Rehr, Judith C. Yang, Henry O. Ayoola, Wissam A. Saidi, Qing Zhu, Cheng-Han Li, Joerg R. Jinschek, Stephen D. House, Cecile S. Bonifacio, Joshua J. Kas
Publikováno v:
The Journal of Physical Chemistry C. 124:9876-9885
Metal–support interactions significantly affect the performance of heterogeneous catalysts, of which Pt supported on γ-Al2O3 is one of the most widely used. Characterizing the bonding of Pt on the ...
Publikováno v:
Frontiers in Chemistry, Vol 9 (2021)
Frontiers in Chemistry
Frontiers in Chemistry
Green’s function methods provide a robust, general framework within many-body theory for treating electron correlation in both excited states and x-ray spectra. Conventional methods using the Dyson equation or the cumulant expansion are typically b
Autor:
J. J. Kas, John J. Rehr, Michael T. Brumbach, James M. Ablett, Joseph C. Woicik, Abdul K. Rumaiz, Conan Weiland, Eric L. Shirley
Publikováno v:
Phys Rev B
Electron—core hole interactions are critical for proper interpretation of core-level spectroscopies commonly used as analytical tools in materials science. Here we utilize resonant Auger-electron spectroscopy to uniquely identify exciton, shake, an