Zobrazeno 1 - 10
of 17
pro vyhledávání: '"Lorenzo Donà"'
Autor:
Samraj Mollick, Sujeet Rai, Louis Frentzel‐Beyme, Vishal Kachwal, Lorenzo Donà, Dagmar Schürmann, Bartolomeo Civalleri, Sebastian Henke, Jin‐Chong Tan
Publikováno v:
Advanced Science, Vol 11, Iss 4, Pp n/a-n/a (2024)
Abstract Despite exhaled human breath having enabled noninvasive diabetes diagnosis, selective acetone vapor detection by fluorescence approach in the diabetic range (1.8–3.5 ppm) remains a long‐standing challenge. A set of water‐resistant lumi
Externí odkaz:
https://doaj.org/article/59a94a7222a943b09f2bf4cfac76563b
Autor:
Annika F. Möslein, Mario Gutiérrez, Kirill Titov, Lorenzo Donà, Bartolomeo Civalleri, Mark D. Frogley, Gianfelice Cinque, Svemir Rudić, Jin‐Chong Tan
Publikováno v:
Advanced Materials Interfaces, Vol 10, Iss 3, Pp n/a-n/a (2023)
Abstract Owing to their unique functionalities and tailorable properties that are unattainable in conventional materials, metal‐organic frameworks (MOFs) have emerged as candidate materials for next‐generation chemical sensors and optoelectronics
Externí odkaz:
https://doaj.org/article/3efbc5ff9f8a4a10afdff197158b1f6b
Autor:
Jonas Gosch, Diletta Morelli Venturi, Erik Svensson Grape, Cesare Atzori, Lorenzo Donà, Felix Steinke, Tobias Otto, Tim Tjardts, Bartolomeo Civalleri, Kirill A. Lomachenko, A. Ken Inge, Ferdinando Costantino, Norbert Stock
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7fbc98a96d9e3c3cef06fdeb77cbf27d
https://hdl.handle.net/11391/1543535
https://hdl.handle.net/11391/1543535
Autor:
Alessandro Erba, Jacques K. Desmarais, Silvia Casassa, Bartolomeo Civalleri, Lorenzo Donà, Ian J. Bush, Barry Searle, Lorenzo Maschio, Loredana Edith-Daga, Alessandro Cossard, Chiara Ribaldone, Eleonora Ascrizzi, Naiara L. Marana, Jean-Pierre Flament, Bernard Kirtman
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2022, ⟨10.1021/acs.jctc.2c00958⟩
Journal of Chemical Theory and Computation, 2022, ⟨10.1021/acs.jctc.2c00958⟩
International audience; The Crystal program for quantum-mechanical simulations of materials has been bridging the realm of molecular quantum chemistry to the realm of solid state physics for many years, since its first public version released back in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::549f37fb18cf1695fada89b69495406e
https://hal.science/hal-03902668
https://hal.science/hal-03902668
Publikováno v:
Faraday Discussions. 224:292-308
Following the development in recent years of progressively accurate approximations to the exchange-correlation functional, the use of density functional theory (DFT) methods to examine increasingly large and complex systems has grown, in particular f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b52153864a956cbe391fbb12b83691a5
https://doi.org/10.1039/d0fd00066c
https://doi.org/10.1039/d0fd00066c
Publikováno v:
The Journal of Chemical Physics. 156:094706
The chemical versatility and modular nature of Metal–Organic Frameworks (MOFs) make them unique hybrid inorganic–organic materials for several important applications. From a computational point of view, ab initio modeling of MOFs is a challenging
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8f78e698e3f56968fb47d80bf7aebf44
https://doi.org/10.1063/5.0080359
https://doi.org/10.1063/5.0080359
Autor:
Paolo Cleto Bruzzese, Barbara E. Souza, Annika F. Möslein, Kirill Titov, Jin-Chong Tan, Bartolomeo Civalleri, Yang Zhang, Zhixin Zeng, Mark D. Frogley, Arun Singh Babal, Gianfelice Cinque, Lorenzo Donà, Magda Wolna
Publikováno v:
ACS Applied Materials & Interfaces
Nanocomposites comprising metal-organic frameworks (MOFs) embedded in a polymeric matrix are promising carriers for drug delivery applications. While understanding the chemical and physical transformations of MOFs during the release of confined drug
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2862ca2aec83ed13ced098cc382dfc71
http://hdl.handle.net/2318/1765757
http://hdl.handle.net/2318/1765757
Publikováno v:
The Journal of chemical physics. 151(12)
A hierarchy of simplified Hartree-Fock (HF), density functional theory (DFT) methods, and their combinations has been recently proposed for the fast electronic structure computation of large systems. The covered methods are a minimal basis set Hartre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8c4eb2d9bdad916343b59c91c31c8995
https://pubmed.ncbi.nlm.nih.gov/31575185
https://pubmed.ncbi.nlm.nih.gov/31575185
Autor:
Abhijeet K. Chaudhari, Matthew R. Ryder, Jin-Chong Tan, Arun Singh Babal, Zhixin Zeng, Kirill Titov, Mark D. Frogley, Lorenzo Donà, Chris S. Kelley, Bartolomeo Civalleri, Gianfelice Cinque
Publikováno v:
The Journal of Physical Chemistry C
Herein we employed high-resolution spectroscopic techniques in combination with periodic ab initio density functional theory (DFT) calculations to establish the different polarization processes for a porous copper-based MOF, termed HKUST-1. We used a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d9fc99b6bd4a7606e3372f93b330466d
http://arxiv.org/abs/1908.09142
http://arxiv.org/abs/1908.09142
Autor:
Mauro Carta, Pasquale Buonadonna, Barbara Reggiani, Lorenzo Donati, Francesco Aymerich, Mohamad El Mehtedi
Publikováno v:
Metals, Vol 14, Iss 8, p 920 (2024)
Accumulative roll bonding (ARB) is a severe plastic deformation process that enables the production of materials with ultrafine microstructures and enhances the characteristics of the base material, particularly in metal matrix composites. The primar
Externí odkaz:
https://doaj.org/article/495d45be150748b9a75ba3bd779d7fa0