Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Florian N, Brünig"'
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-12 (2022)
The spectroscopic signatures of excess protons in HCl solutions are studied by ab initio simulations and THz experiments. Two contributions beyond the normal-mode scenario are identified that reflect proton-waiting and proton-transfer processes.
Externí odkaz:
https://doaj.org/article/4e46d47402694435920b912d0a34b993
Autor:
Achintya Kundu, Shavkat I. Mamatkulov, Florian N. Brünig, Douwe Jan Bonthuis, Roland R. Netz, Thomas Elsaesser, Benjamin P. Fingerhut
Publikováno v:
ACS Physical Chemistry Au. 2:506-514
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9725b672ae40a9b4e74d2ca28ca0cf7b
https://doi.org/10.1021/acsphyschemau.2c00034
https://doi.org/10.1021/acsphyschemau.2c00034
Publikováno v:
Physical Review E. 106
We introduce a generalized Langevin model system for different non-Markovian effects in the well and barrier regions of a potential, and use it to numerically study the dependence of the barrier-crossing time. In the appropriate limits, our model int
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2cbd4af912d4ff85ace2d35896d7d9dd
https://doi.org/10.1103/physreve.106.044133
https://doi.org/10.1103/physreve.106.044133
Autor:
Gunar Fabig, Florian N. Brünig, Thomas Müller-Reichert, Robert Kiewisz, Steffen Prohaska, Norbert Lindow, Vincent J. Dercksen, Daniel Baum, Stefanie Redemann
Publikováno v:
Journal of Microscopy. 284:25-44
We present a software-assisted workflow for the alignment and matching of filamentous structures across a three-dimensional (3D) stack of serial images. This is achieved by combining automatic methods, visual validation, and interactive correction. A
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c223f685558e483f0199a1d40a156da3
https://doi.org/10.1111/jmi.13039
https://doi.org/10.1111/jmi.13039
Autor:
Achintya Kundu, Shavkat I. Mamatkulov, Florian N. Brünig, Douwe Jan Bonthuis, Roland R. Netz, Thomas Elsaesser, Benjamin P. Fingerhut
Publikováno v:
The International Conference on Ultrafast Phenomena (UP) 2022.
2D-IR spectroscopy in the fingerprint region of SO42- ions in water reveals a counterion specific slowdown of solvation dynamics. Hydration structures of solvent shared SO42- - Mg2+ ion pairs are identified as the molecular origin.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f27650b034c0d38da5f60c5a7e144b23
https://doi.org/10.1364/up.2022.f2a.2
https://doi.org/10.1364/up.2022.f2a.2
From ab initio simulations of liquid water, the time-dependent friction functions and time-averaged nonlinear effective bond potentials for the OH stretch and HOH bend vibrations are extracted. The obtained friction exhibits not only adiabatic contri
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::50001646a2b41eecf4bbb6f6e1a92c5e
Publikováno v:
Biophysical Journal. 122:282a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::da858e724724935ac393df4ab9f1650a
https://doi.org/10.1016/j.bpj.2022.11.1603
https://doi.org/10.1016/j.bpj.2022.11.1603
Publikováno v:
Nature communications. 13(1)
The theoretical basis for linking spectral signatures of hydrated excess protons with microscopic proton-transfer mechanisms has so far relied on normal-mode analysis. We introduce trajectory-decomposition techniques to analyze the excess-proton dyna
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::8defadf45f4bb514c343070b3530dd1d
https://pubmed.ncbi.nlm.nih.gov/35864099
https://pubmed.ncbi.nlm.nih.gov/35864099
Publikováno v:
The Journal of Chemical Physics. 157:174116
A stochastic theory is developed to predict the spectral signature of proton-transfer processes and is applied to infrared spectra computed from ab initio molecular-dynamics simulations of a single [Formula: see text] cation. By constraining the oxyg
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::03e01669a7877a0e2e0ea38ad4d7cd2b
https://doi.org/10.1063/5.0116686
https://doi.org/10.1063/5.0116686
Publikováno v:
Proceedings of the National Academy of Sciences of the United States of America
Proceedings of the National Academy of Sciences
Proceedings of the National Academy of Sciences
Significance Protein-folding kinetics is often described as Markovian (i.e., memoryless) diffusion in a one-dimensional free energy landscape, governed by an instantaneous friction coefficient that is fitted to reproduce experimental or simulated fol
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4ca4d6dab2d5ed5dc1dc8dfb10391e82
https://www.repository.cam.ac.uk/handle/1810/327378
https://www.repository.cam.ac.uk/handle/1810/327378