Zobrazeno 1 - 10
of 23
pro vyhledávání: '"Joseph M, Kasper"'
Autor:
Jordan N. Ehrman, Kirill Shumilov, Andrew J. Jenkins, Joseph M. Kasper, Tonya Vitova, Enrique R. Batista, Ping Yang, Xiaosong Li
Publikováno v:
JACS Au, Vol 4, Iss 3, Pp 1134-1141 (2024)
Externí odkaz:
https://doaj.org/article/cc6401271350432b982916c5f50a25c4
Autor:
Douglas R. Hartline, Sascha T. Löffler, Dominik Fehn, Joseph M. Kasper, Frank W. Heinemann, Ping Yang, Enrique R. Batista, Karsten Meyer
Publikováno v:
Journal of the American Chemical Society. 145:8927-8938
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b8b84be567860c3f726329506a9080fe
https://doi.org/10.1021/jacs.2c12868
https://doi.org/10.1021/jacs.2c12868
Autor:
Logan J. Augustine, Joseph M. Kasper, Tori Z. Forbes, Sara E. Mason, Enrique R. Batista, Ping Yang
Publikováno v:
Inorganic Chemistry. 62:6055-6064
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::78785909cf6e9119119ecfddca895f6e
https://doi.org/10.1021/acs.inorgchem.2c04538
https://doi.org/10.1021/acs.inorgchem.2c04538
Autor:
Can Liao, Joseph M. Kasper, Andrew J. Jenkins, Ping Yang, Enrique R. Batista, Michael J. Frisch, Xiaosong Li
Publikováno v:
JACS Au. 3:358-367
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2832e104c9a31edac0295ab05165507c
https://doi.org/10.1021/jacsau.2c00659
https://doi.org/10.1021/jacsau.2c00659
Publikováno v:
Journal of Chemical Theory and Computation. 18:2171-2179
Accurate modeling of the complex electronic structure of actinide complexes requires full inclusion of relativistic effects. In this study, we examine the effect of explicit inclusion of spin-orbit coupling (SOC) versus scalar relativistic effects on
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b4e10109c75600192c33623a9c0a72e8
https://doi.org/10.1021/acs.jctc.1c00851
https://doi.org/10.1021/acs.jctc.1c00851
Publikováno v:
Journal of Chemical Theory and Computation. 16:2975-2984
The multiconfiguration nature of late-row (≥4th) elements and their molecular complexes, combined with significant relativistic effects, present large challenges for the accurate description of their electronic structure. To address these challenge
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1804f5ecc60bc48e320e19cfd15c1c4e
https://doi.org/10.1021/acs.jctc.9b01290
https://doi.org/10.1021/acs.jctc.9b01290
Publikováno v:
Journal of Chemical Theory and Computation. 15:2974-2982
The accurate description of the electronic structure of transition metals and their compounds can be complicated by both the large number of close-lying states that often have multiconfigurational nature and significant relativistic effects. In order
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::94d741d66b4423611c664beee4b9d126
https://doi.org/10.1021/acs.jctc.9b00011
https://doi.org/10.1021/acs.jctc.9b00011
Publikováno v:
The Journal of chemical physics. 152(1)
Semiconducting nanocrystals have been the subject of intense research due to the ability to modulate the electronic and magnetic properties by controlling the size of the crystal, introducing dopants, and surface modification. While relatively simple
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e64f4783bdad4bef007a281b56af6319
https://pubmed.ncbi.nlm.nih.gov/31914748
https://pubmed.ncbi.nlm.nih.gov/31914748
Scientists are extending the computational application of relativistic methods to ever-increasing sizes of molecular systems. To this end, reduction of the computational cost of relativistic methods through modest approximations is a welcome effort.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b33203a3d144f84fe5fdf20aa2ecbe86
https://doi.org/10.1016/bs.arcc.2020.07.005
https://doi.org/10.1016/bs.arcc.2020.07.005
Publikováno v:
Journal of Chemical Theory and Computation. 14:1998-2006
X-ray absorption spectroscopy is a powerful technique to probe local electronic and nuclear structure. There has been extensive theoretical work modeling K-edge spectra from first principles. However, modeling L-edge spectra directly with density fun
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6b615a371db0369661ed9d784ef8e591
https://doi.org/10.1021/acs.jctc.7b01279
https://doi.org/10.1021/acs.jctc.7b01279