Zobrazeno 1 - 10
of 118
pro vyhledávání: '"Das Pemmaraju"'
Coordination Characteristics of Uranyl BBP Complexes: Insights from an Electronic Structure Analysis
Autor:
Chaitanya Das Pemmaraju, Roy Copping, Danil E. Smiles, David K. Shuh, Niels Grønbech-Jensen, David Prendergast, Andrew Canning
Publikováno v:
ACS Omega, Vol 2, Iss 3, Pp 1055-1062 (2017)
Externí odkaz:
https://doaj.org/article/83d5a23cefdd46d4b9b4826fc609fb47
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
Autor:
Matthias Ihme, Ming-Fu Lin, Michael Kozina, Jie Yang, Amy A. Cordones, Stephen Weathersby, Xiaozhe Shen, Chaitanya Das Pemmaraju, Thomas J. A. Wolf, J. P. F. Nunes, Mianzhen Mo, Xijie Wang, Narendra Singh, Kathryn Ledbetter, S. Liang
Publikováno v:
Science
Capturing OH(H 3 O + ) in ionized water Recent advances in liquid-phase ultrafast electron diffraction techniques make it possible to observe what has only been theoretically presumed to occur at short times upon interaction of ionizing radiation wit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d0774bff6663d645a756590463b53b1f
https://doi.org/10.1126/science.abg3091
https://doi.org/10.1126/science.abg3091
Autor:
Iwnetim Abate, Se Young Kim, C. Das Pemmaraju, Michael F. Toney, Wanli Yang, Thomas P. Devereaux, William C. Chueh, Linda F. Nazar
Publikováno v:
Angewandte Chemie. 133:10975-10982
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7ace205f377ab6e02cd9b60f7fe55ebb
https://doi.org/10.1002/ange.202012205
https://doi.org/10.1002/ange.202012205
Autor:
Thomas P. Devereaux, C. Das Pemmaraju, Linda F. Nazar, Se Young Kim, Michael F. Toney, Wanli Yang, Iwnetim Abate, William C. Chueh
Publikováno v:
Angewandte Chemie International Edition. 60:10880-10887
We investigate high-valent oxygen redox in the positive Na-ion electrode P2-Na 0.67-x [Fe 0.5 Mn 0.5 ]O 2 (NMF) where Fe is partially substituted with Cu (P2-Na 0.67-x [Mn 0.66 Fe 0.20 Cu 0.14 ]O 2 , NMFC) or Ni (P2-Na 0.67-x [Mn 0.65 Fe 0.20 Ni 0.15
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3cc3c679d6664b4fd9824ca776ebb973
https://doi.org/10.1002/anie.202012205
https://doi.org/10.1002/anie.202012205
Akademický článek
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Publikováno v:
Physical Review B. 105
Solid systems with strong correlations and interactions under light illumination have the potential for exhibiting interesting bulk photovoltaic behavior in the non-perturbative regime, which has remained largely unexplored in the past theoretical st
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0e637d247d3e63cc792a3b6e8782b123
https://doi.org/10.1103/physrevb.105.094307
https://doi.org/10.1103/physrevb.105.094307
Akademický článek
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Publikováno v:
The Journal of Physical Chemistry C. 124:21407-21417
Understanding the equilibrium conditions at the metal oxide/aqueous interface is a key component toward visualizing the structure of water in confined environments and differentiating the catalytic...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6645420fac178cdd14330dd6859f0d73
https://doi.org/10.1021/acs.jpcc.0c05195
https://doi.org/10.1021/acs.jpcc.0c05195
Inq, a Modern GPU-Accelerated Computational Framework for (Time-Dependent) Density Functional Theory
Autor:
Alexey Kartsev, Xavier Andrade, Chaitanya Das Pemmaraju, Aaron M. Lindenberg, Alfredo A. Correa, Jun Xiao, Tadashi Ogitsu, Liang Z. Tan, Sangeeta Rajpurohit
Publikováno v:
Journal of chemical theory and computation. 17(12)
Author(s): Andrade, Xavier; Pemmaraju, Chaitanya Das; Kartsev, Alexey; Xiao, Jun; Lindenberg, Aaron; Rajpurohit, Sangeeta; Tan, Liang Z; Ogitsu, Tadashi; Correa, Alfredo A | Abstract: We present INQ, a new implementation of density functional theory
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b773c14db83a4733f8d51351373f78bc
https://pubmed.ncbi.nlm.nih.gov/34726888
https://pubmed.ncbi.nlm.nih.gov/34726888