Zobrazeno 1 - 10
of 195
pro vyhledávání: '"Christoph, Dellago"'
Publikováno v:
ACS Omega, Vol 5, Iss 34, Pp 21374-21384 (2020)
Externí odkaz:
https://doaj.org/article/33dc4c5c9d694b04aab877f33cacc473
Autor:
Sebastian Falkner, Alessandro Coretti, Salvatore Romano, Phillip L Geissler, Christoph Dellago
Publikováno v:
Machine Learning: Science and Technology, Vol 4, Iss 3, p 035050 (2023)
Understanding the dynamics of complex molecular processes is often linked to the study of infrequent transitions between long-lived stable states. The standard approach to the sampling of such rare events is to generate an ensemble of transition path
Externí odkaz:
https://doaj.org/article/272ce046e95a4cf6971fe44bb59fd144
Autor:
Hendrik Jung, Roberto Covino, A. Arjun, Christian Leitold, Christoph Dellago, Peter G. Bolhuis, Gerhard Hummer
Publikováno v:
Nature Computational Science
Molecular self-organization driven by concerted many-body interactions produces the ordered structures that define both inanimate and living matter. Here we present an autonomous path sampling algorithm that integrates deep learning and transition pa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0103315b34cd1ce9b82caa8370ff909e
https://doi.org/10.1038/s43588-023-00428-z
https://doi.org/10.1038/s43588-023-00428-z
Autor:
Chiara Cardelli, Valentino Bianco, Lorenzo Rovigatti, Francesca Nerattini, Luca Tubiana, Christoph Dellago, Ivan Coluzza
Publikováno v:
Scientific Reports, Vol 7, Iss 1, Pp 1-10 (2017)
Abstract Heteropolymers are important examples of self-assembling systems. However, in the design of artificial heteropolymers the control over the single chain self-assembling properties does not reach that of the natural bio-polymers, and in partic
Externí odkaz:
https://doaj.org/article/18aa4f50970942d0845915aecd7cea5e
Autor:
Gregory R. Bowman, Stephen J. Cox, Christoph Dellago, Kateri H. DuBay, Joel D. Eaves, Daniel A. Fletcher, Layne B. Frechette, Michael Grünwald, Katherine Klymko, JiYeon Ku, Ahmad K. Omar, Eran Rabani, David R. Reichman, Julia R. Rogers, Andreana M. Rosnik, Grant M. Rotskoff, Anna R. Schneider, Nadine Schwierz, David A. Sivak, Suriyanarayanan Vaikuntanathan, Stephen Whitelam, Asaph Widmer-Cooper
Publikováno v:
Annual review of physical chemistry, vol 74, iss 1
Phillip L. Geissler made important contributions to the statistical mechanics of biological polymers, heterogeneous materials, and chemical dynamics in aqueous environments. He devised analytical and computational methods that revealed the underlying
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::025949652cc1fbed5379b498a4b5e986
https://www.repository.cam.ac.uk/handle/1810/347057
https://www.repository.cam.ac.uk/handle/1810/347057
Publikováno v:
Biomimetics, Vol 4, Iss 1, p 12 (2019)
The influence of the coordination of (reversible) cross-links on the mechanical properties of aligned fiber bundles is investigated. Two polymeric systems containing cross-links of different coordination (two- and three-fold coordination) but having
Externí odkaz:
https://doaj.org/article/a03d4183705f4e85ba5e9e4f04b0c8f5
Autor:
Christoph Dellago, Gerhard Hummer
Publikováno v:
Entropy, Vol 16, Iss 1, Pp 41-61 (2013)
As shown by Jarzynski, free energy differences between equilibrium states can be expressed in terms of the statistics of work carried out on a system during non-equilibrium transformations. This exact result, as well as the related Crooks fluctuation
Externí odkaz:
https://doaj.org/article/366ae59214bf461eacd6cb87eb62ed1d
Autor:
Madlen Maria Reiner, Brigitta Bachmair, Maximilian Xaver Tiefenbacher, Sebastian Mai, Leticia González, Philipp Marquetand, Christoph Dellago
We present a rare event sampling scheme applicable to coupled electronic excited states. In particular, we extend the forward flux sampling (FFS) method for rare event sampling to a nonadiabatic version (NAFFS) that uses the trajectory surface hoppin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::663c8d30236051084e7ed1635b867a5f
We investigate the properties of water along the liquid/vapor coexistence line in the supercooled regime down to the no-man’s land. Extensive molecular dynamics simulations of the TIP4P/2005 liquid/vapor interface in the range 198–348 K allow us
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fc04820580291c94782c19ef5d73648a
Publikováno v:
Proceedings of the National Academy of Sciences. 118
Chemical transformations, such as ion exchange, are commonly employed to modify nanocrystal compositions. Yet the mechanisms of these transformations, which often operate far from equilibrium and entail mixing diverse chemical species, remain poorly
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e10dccc39029a53fec1e5b47fbdb4b0b
https://doi.org/10.1073/pnas.2114551118
https://doi.org/10.1073/pnas.2114551118