Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Editorial: Computational Methods for the Description of Intermolecular Interactions and Molecular Motion in Confining Environments
Δημιουργός/Συγγραφέας:	[EL] Ραϊς, Χεριμπέρτ[EN] Reis, Heribert Żuchowski, Piotr Grubisic, Sonja
Ημερομηνία:	2022
Γλώσσα:	Αγγλικά
ISSN:	2296-2646
DOI:	10.3389/fchem.2022.941269
Άλλο:	35711950
Περίληψη:	Methods of computational chemistry have become increasingly important in the last decades for the investigation of interaction and dynamics of small molecules enclosed in larger, micro- and mesoscopic structures, as witnessed by a large number of publications in a large number of diverse fields, such as design of pharmaceutical drugs Roy (2019), investigations on the mechanisms of drug delivery Garifalo et al. (2020), design of novel materials for bioimaging Bonačić-Koutecký and Antoine (2019); Combes et al. (2021), catalysis Li et al. (2021), gas storage Kundu et al. (2016), information and communication technologies Ghosh et al. (2021), but also on fundamental research, for example in astrophysics Puzzarini and Barone (2020); de Lara-Castells and Hauser (2020). Molecular confinement in single molecular structures may lead to new and unexpected phenomena, which are not easily predicted by classical theories of confinement in bulk materials. Due to the small to medium size of these confining structures, they can be treated in principle by modern computational methods with moderate to high accuracy, thus allaying the need for difficult experiments. However, new techniques and methodologies may be required for successful treatment of interactions and dynamics of molecules in confining structures. It is the purpose of this Research Topic of ten original research contributions to highlight current directions and present some applications of computational methods for molecular systems in confining environments.
Τίτλος πηγής δημοσίευσης:	Frontiers in chemistry
Τόμος/Κεφάλαιο:	10
Θεματική Κατηγορία:	[EL] Ατομική φυσική (συμπ. μοριακή φυσική, σχετικότητα, κβαντική θεωρία και φυσική στερεάς κατάστασης)[EN] Atomic physics (Incl. molecular physics, relativity, quantum theory, and solid state physics) [EL] Χημική τεχνολογία[EN] Chemical technolgy [EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry [EL] Βιοπληροφορική[EN] Bioinformatics
Λέξεις-Κλειδιά:	SAPT Carbon nanotubes Intermolecular interactions Molecular confinement Molecular simulation methods Nuclear motion
Κάτοχος πνευματικών δικαιωμάτων:	© 2022 Reis, Żuchowski and Grubisic.
Όροι και προϋποθέσεις δικαιωμάτων:	This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://www.frontiersin.org/articles/10.3389/fchem.2022.941269/full
Εμφανίζεται στις συλλογές:	Ινστιτούτο Χημικής Βιολογίας - Επιστημονικό έργο