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Electronic structure simulations in the cloud computing environment.
Bylaska EJ, Panyala A, Bauman NP, Peng B, Pathak H, Mejia-Rodriguez D, Govind N, Williams-Young DB, Aprà E, Bagusetty A, Mutlu E, Jackson KA, Baruah T, Yamamoto Y, Pederson MR, Withanage KPK, Pedroza-Montero JN, Bilbrey JA, Choudhury S, Firoz J, Herman KM, Xantheas SS, Rigor P, Vila FD, Rehr JJ, Fung M, Grofe A, Johnston C, Baker N, Kaneko K, Liu H, Kowalski K. Bylaska EJ, et al. Among authors: rehr jj. J Chem Phys. 2024 Oct 21;161(15):150902. doi: 10.1063/5.0226437. J Chem Phys. 2024. PMID: 39431777
High-throughput computational X-ray absorption spectroscopy.
Mathew K, Zheng C, Winston D, Chen C, Dozier A, Rehr JJ, Ong SP, Persson KA. Mathew K, et al. Among authors: rehr jj. Sci Data. 2018 Jul 31;5:180151. doi: 10.1038/sdata.2018.151. Sci Data. 2018. PMID: 30063226 Free PMC article.
Charge-transfer satellites and chemical bonding in photoemission and x-ray absorption of SrTiO3 and rutile TiO2: Experiment and first-principles theory with general application to spectroscopic analysis.
Woicik JC, Weiland C, Jaye C, Fischer DA, Rumaiz AK, Shirley EL, Kas JJ, Rehr JJ. Woicik JC, et al. Among authors: rehr jj. Phys Rev B. 2020 Jun;101(24):10.1103/physrevb.101.245119. doi: 10.1103/physrevb.101.245119. Phys Rev B. 2020. PMID: 34409240 Free PMC article.
Unraveling intrinsic correlation effects with angle-resolved photoemission spectroscopy.
Zhou JS, Reining L, Nicolaou A, Bendounan A, Ruotsalainen K, Vanzini M, Kas JJ, Rehr JJ, Muntwiler M, Strocov VN, Sirotti F, Gatti M. Zhou JS, et al. Among authors: rehr jj. Proc Natl Acad Sci U S A. 2020 Nov 17;117(46):28596-28602. doi: 10.1073/pnas.2012625117. Epub 2020 Oct 29. Proc Natl Acad Sci U S A. 2020. PMID: 33122434 Free PMC article.
106 results