Zobrazeno 1 - 4
of 4
pro vyhledávání: '"Antonia Freibert"'
Autor:
Miguel Ochmann, Jessica Harich, Rory Ma, Antonia Freibert, Yujin Kim, Madhusudana Gopannagari, Da Hye Hong, Daewoong Nam, Sangsoo Kim, Minseok Kim, Intae Eom, Jae Hyuk Lee, Briony A. Yorke, Tae Kyu Kim, Nils Huse
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-8 (2024)
Abstract The photolysis of disulfide bonds is implicated in denaturation of proteins exposed to ultraviolet light. Despite this biological relevance in stabilizing the structure of many proteins, the mechanisms of disulfide photolysis are still conte
Externí odkaz:
https://doaj.org/article/610b907dc043435788c9ddf2145ac1e3
Publikováno v:
Journal of Physics B: Atomic, Molecular and Optical Physics. 54:244003
We calculate the femtosecond x-ray absorption spectrum of pyrazine at the nitrogen K-edge including the wavepacket dynamics in both the valence and core-excited state manifolds. We do not invoke the widely used short-time (or Lorentzian) approximatio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c6a313d0391200de540db745105452ee
https://doi.org/10.1088/1361-6455/ac3846
https://doi.org/10.1088/1361-6455/ac3846
Publikováno v:
Journal of computational chemistry. 40(22)
We employ nondeterministic global cluster structure optimization, based on the evolutionary algorithms paradigm, to model the self-assembly of complex molecules on a surface. As a real-life application example directly related to many recent experime
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ec3ac6ac923766cb92919cac93a3eb1f
https://pubmed.ncbi.nlm.nih.gov/31069834
https://pubmed.ncbi.nlm.nih.gov/31069834
Publikováno v:
The Journal of Chemical Physics. 154:124127
The Direct Dynamics variational Multi-Configurational Gaussian (DD-vMCG) method provides a fully quantum mechanical solution to the time-dependent Schrödinger equation for the time evolution of nuclei with potential surfaces calculated on-the-fly us
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3b98f1e97916d0b1518c388d73347e3f
https://doi.org/10.1063/5.0043720
https://doi.org/10.1063/5.0043720