Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Weisburn, Leah"'
Autor:
Weisburn, Leah P., Cho, Minsik, Bensberg, Moritz, Meitei, Oinam Romesh, Reiher, Markus, Van Voorhis, Troy
We present a novel multi-scale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quantum devices. We also propose a mixed-basis BE scheme that facilitates B
Externí odkaz:
http://arxiv.org/abs/2409.06813
Autor:
Nagaya, Narumi, Lee, Kangmin, Perkinson, Collin F., Li, Aaron, Lee, Youri, Zhong, Xinjue, Lee, Sujin, Weisburn, Leah P., Baikie, Tomi K., Bawendi, Moungi G., Van Voorhis, Troy, Tisdale, William A., Kahn, Antoine, Seo, Kwanyong, Baldo, Marc A.
While silicon solar cells dominate global photovoltaic energy production, their continued improvement is hindered by the single junction limit. One potential solution is to use molecular singlet exciton fission to generate two electrons from each abs
Externí odkaz:
http://arxiv.org/abs/2407.21093
Autor:
Kim, Inkoo, Jeong, Daun, Weisburn, Leah, Alexiu, Alexandra, Van Voorhis, Troy, Rhee, Young Min, Son, Won-Joon, Kim, Hyung-Jin, Yim, Jinkyu, Kim, Sungmin, Cho, Yeonchoo, Jang, Inkook, Lee, Seungmin, Kim, Dae Sin
Modern graphics processing units (GPUs) provide an unprecedented level of computing power. In this study, we present a high-performance, multi-GPU implementation of the analytical nuclear gradient for Kohn-Sham time-dependent density functional theor
Externí odkaz:
http://arxiv.org/abs/2407.16586
Akademický článek
Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.
K zobrazení výsledku je třeba se přihlásit.
Influence of Multisite Metal–Ligand Cooperativity on the Redox Activity of Noninnocent N2 S2 Ligands.
Autor:
Spielvogel, Kyle D., Luna, Javier A., Loria, Sydney M., Weisburn, Leah P., Stumme, Nathan C., Ringenberg, Mark R., Durgaprasad, Gummadi, Keith, Jason M., Shaw, Scott K., Daly, Scott R.
Publikováno v:
Inorganic Chemistry; 8/3/2020, Vol. 59 Issue 15, p10845-10853, 9p
Akademický článek
Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.
K zobrazení výsledku je třeba se přihlásit.
Autor:
Kim I; Innovation Center, Samsung Electronics, Hwaseong 18448, Republic of Korea.; Department of Chemistry, Massachusetts Institute of Technology (MIT), Cambridge, Massachusetts 02139, United States., Jeong D; Innovation Center, Samsung Electronics, Hwaseong 18448, Republic of Korea., Weisburn LP; Department of Chemistry, Massachusetts Institute of Technology (MIT), Cambridge, Massachusetts 02139, United States., Alexiu A; Department of Chemistry, Massachusetts Institute of Technology (MIT), Cambridge, Massachusetts 02139, United States., Van Voorhis T; Department of Chemistry, Massachusetts Institute of Technology (MIT), Cambridge, Massachusetts 02139, United States., Rhee YM; Department of Chemistry, Korea Advanced Institute of Science and Technology (KAIST), Daejeon 34141, Republic of Korea., Son WJ; Innovation Center, Samsung Electronics, Hwaseong 18448, Republic of Korea., Kim HJ; Innovation Center, Samsung Electronics, Hwaseong 18448, Republic of Korea., Yim J; Innovation Center, Samsung Electronics, Hwaseong 18448, Republic of Korea., Kim S; Samsung Advanced Institute of Technology, Samsung Electronics, Suwon 16678, Republic of Korea., Cho Y; Samsung Advanced Institute of Technology, Samsung Electronics, Suwon 16678, Republic of Korea., Jang I; Innovation Center, Samsung Electronics, Hwaseong 18448, Republic of Korea., Lee S; Innovation Center, Samsung Electronics, Hwaseong 18448, Republic of Korea., Kim DS; Innovation Center, Samsung Electronics, Hwaseong 18448, Republic of Korea.
Publikováno v:
Journal of chemical theory and computation [J Chem Theory Comput] 2024 Oct 22; Vol. 20 (20), pp. 9018-9031. Date of Electronic Publication: 2024 Oct 07.