Zobrazeno 1 - 10
of 59
pro vyhledávání: '"molekyylit"'
Publikováno v:
Journal of Chemical Theory and Computation. 18:6134-6147
Various approaches have been proposed to include the effect of pH in molecular dynamics (MD) simulations. Among these, the λ-dynamics approach proposed by Brooks and co-workers [Kong, X.; Brooks III, C. L. J. Chem. Phys.1996, 105, 2414−2423] can b
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::da331f805a41829c439648ad22eeeaf0
https://doi.org/10.1021/acs.jctc.2c00517
https://doi.org/10.1021/acs.jctc.2c00517
Autor:
Amini, Mohammad, Silveira, Orlando J., Vaňo, Viliam, Lado, Jose L., Foster, Adam S., Liljeroth, Peter, Kezilebieke, Shawulienu
Two-dimensional (2D) ferroelectric materials provide a promising platform for the electrical control of quantum states. In particular, due to their 2D nature, they are suitable for influencing the quantum states of deposited molecules via the proximi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e2535458f8bf86e5a2dd97a9eab8b375
http://urn.fi/URN:NBN:fi:jyu-202303082053
http://urn.fi/URN:NBN:fi:jyu-202303082053
Autor:
Romain Chevigny, Efstratios D. Sitsanidis, Johanna Schirmer, Eero Hulkko, Pasi Myllyperkiö, Maija Nissinen, Mika Pettersson
The design of soft biomaterials requires a deep understanding of molecular self-assembly. We introduce here a nanoscale infrared (IR) spectroscopy study of a two-component supramolecular gel to assess the system´s heterogeneity and supramolecular as
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::92f3560ff989ff3d773f74f8fb1ef6a8
http://urn.fi/URN:NBN:fi:jyu-202303222228
http://urn.fi/URN:NBN:fi:jyu-202303222228
Autor:
Anna Cowart, Mari-Liis Brük, Nikita Žoglo, Helena Roithmeyer, Merle Uudsemaa, Aleksander Trummal, Kaspar Selke, Riina Aav, Elina Kalenius, Jasper Adamson
Oxacalixarenes represent a distinctive class of macrocyclic compounds, which are closely related to the parent calixarene family, offering binding motifs characteristic of calixarenes and crown ethers. Nevertheless, they still lack extensive characte
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::64ccb2d0cc1025579439b2e86be57545
http://urn.fi/URN:NBN:fi:jyu-202301121285
http://urn.fi/URN:NBN:fi:jyu-202301121285
A comprehensive analysis of the intermolecular interaction energy and anharmonic vibrations of 41 structures of the HXeY· · · HX (X, Y = F, Cl, Br, I) family of noble-gas-compound complexes for all possible combinations of Y and X was conducted. N
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______1222::c0a43aac53cd0106de9b2f7787ceaf25
http://urn.fi/URN:NBN:fi:jyu-202307064399
http://urn.fi/URN:NBN:fi:jyu-202307064399
Autor:
Kwaku Twum, Sanaz Nadimi, Frank Boateng Osei, Rakesh Puttreddy, Yvonne Bessem Ojong, John J. Hayward, Kari Rissanen, John F. Trant, Ngong Kodiah Beyeh
Weak intermolecular forces are typically very difficult to observe in highly competitive polar protic solvents as they are overwhelmed by the quantity of competing solvent. This is even more challenging for three-component ternary assemblies of pure
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::17b37f86918cee4602b767855f20ed1d
http://urn.fi/URN:NBN:fi:jyu-202302021582
http://urn.fi/URN:NBN:fi:jyu-202302021582
An aryl-extended calix[4]pyrrole with four meso‑p-hydroxyphenyl substituents was investigated as a host for chloride, acetate, and benzoate anions. Crystal structures of pyridinium and imidazolium chloride complexes were obtained in which chloride
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fc4a3f24ace554b6758b974e173ab809
http://urn.fi/URN:NBN:fi:jyu-202210184918
http://urn.fi/URN:NBN:fi:jyu-202210184918
Tracer addition experiments, particularly using isotopic tracers, are becoming increasingly important in a variety of studies aiming at characterizing the flows of molecules or nutrients at different levels of biological organization, from the cellul
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6f8cf34bfa227b363634f43a1346cc9c
http://urn.fi/URN:NBN:fi:jyu-202202151506
http://urn.fi/URN:NBN:fi:jyu-202202151506