Zobrazeno 1 - 10
of 91
pro vyhledávání: '"Matteo Salvalaglio"'
Publikováno v:
Nature Communications, Vol 8, Iss 1, Pp 1-11 (2017)
Accessing the dynamics of soft self-assembled materials at high resolution is very difficult. Here the authors show atomistic and coarse-grained modelling combined with enhanced sampling to characterize the molecular mechanisms and kinetics of monome
Externí odkaz:
https://doaj.org/article/4bd2af3a64fe4d4eb11b76f971ce429f
Publikováno v:
IUCrJ, Vol 2, Iss 2, Pp 256-266 (2015)
Crystallization processes are characterized by activated events and long timescales. These characteristics prevent standard molecular dynamics techniques from being efficiently used for the direct investigation of processes such as nucleation. This s
Externí odkaz:
https://doaj.org/article/84c3bdec1c934efdb9dbe3f773a11fab
Publikováno v:
Accounts of Chemical Research. 56:1156-1167
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::47b1fab2db07e4db76467ddd9f423714
https://doi.org/10.1021/acs.accounts.2c00811
https://doi.org/10.1021/acs.accounts.2c00811
Publikováno v:
Journal of the American Chemical Society. 144:11099-11109
A mechanistic understanding of metal-organic framework (MOF) synthesis and scale-up remains underexplored due to the complex nature of the interactions of their building blocks. In this work, we investigate the collective assembly of building units a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2467fba91f036029c97ad5b602df55d0
https://doi.org/10.1021/jacs.1c13508
https://doi.org/10.1021/jacs.1c13508
Autor:
Raitis Bobrovs, Laura Drunka, Iveta Kaņepe, Aigars Jirgensons, Amedeo Caflisch, Matteo Salvalaglio, Kristaps Jaudzems
Predicting the interaction modes and binding affinities of virtual compound libraries is of great interest in drug development. It reduces the cost and time of lead compound identification and selection. Here we apply path-based metadynamics simulati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2b1e2b6dac44820b2bd4d77199670dce
https://doi.org/10.26434/chemrxiv-2023-mvrnj
https://doi.org/10.26434/chemrxiv-2023-mvrnj
Autor:
Aaron Finney, Matteo Salvalaglio
Nucleation is the initial step towards the formation of crystalline materials from solutions. Various factors, such as environmental conditions, additives, and external forces, can influence its outcomes and rates. Indeed, controlling this rate-deter
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e49a155c91245514c32cc53b2888e51d
https://doi.org/10.26434/chemrxiv-2023-rb79v
https://doi.org/10.26434/chemrxiv-2023-rb79v
Autor:
Luigi Leanza, Claudio Perego, Luca Pesce, Matteo Salvalaglio, Max von Delius, Giovanni M. Pavan
Mechanically-interlocked molecules (MIMs) are at the basis of artificial molecular machines and are attracting increasing interest for various applications, from catalysis to drug delivery and nanoelectronics. MIMs are composed of mechanically-interc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3cd21d4c13797626424f9e862cb8682c
https://doi.org/10.26434/chemrxiv-2023-zzt1v-v2
https://doi.org/10.26434/chemrxiv-2023-zzt1v-v2
Autor:
Aaron R. Finney, Matteo Salvalaglio
Publikováno v:
The Journal of Chemical Physics. 158
Molecule- and particle-based simulations provide the tools to test, in microscopic detail, the validity of classical nucleation theory. In this endeavor, determining nucleation mechanisms and rates for phase separation requires an appropriately defin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f442cd0d9dcb3011cfd4474e799652a1
https://doi.org/10.1063/5.0139842
https://doi.org/10.1063/5.0139842
Autor:
Michael Anderson, Matthew Bennett, Ruel Cedeno, Marta K. Dudek, Kristen Fichthorn, Aaron R. Finney, Ian Ford, Colin Freeman, Alan Hare, Connor Hewson, Adam Hill, Joonsoo Kim, Christine Kirschhock, Christian Kuttner, Fiona Meldrum, Sten O. Nilsson Lill, Rachel Pooley, Ivo B. Rietveld, Jeffrey Rimer, Kevin Roberts, Jutta Rogal, Matteo Salvalaglio, Jan Sefcik, Wenhao Sun, Damien Thompson, Jincheng Tong, Mollie Trueman, Peter Vekilov
Publikováno v:
Faraday Discussions. 235:383-405
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ce90f1065a9d86b9ff0195d325fcb503
https://doi.org/10.1039/d2fd90022j
https://doi.org/10.1039/d2fd90022j
Publikováno v:
CrystEngComm. 24:6830-6838
The molecular structures of the first and second generation sulflowers, sulflower and persulfurated coronene (PSC), are remarkably similar: carbon ring structures decorated with sulfur atoms, without any additional moiety.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::21a8bf7fc4a56c1dbd8bf1ce383ff19a
https://doi.org/10.1039/d2ce00942k
https://doi.org/10.1039/d2ce00942k