Results 51 to 60 of about 963 (111)

Porous Hybrid Soft Actuators From Liquid Crystal Networks and Lyotropic Chromonic Liquid Crystal Templated Hydrogels

open access: yesAdvanced Materials, Volume 38, Issue 24, 27 April 2026.
The graphic illustrates the design of a hybrid bilayer composed of a liquid crystal hydrogel (LCH) and a liquid crystal network (LCN). The figure highlights the magnetic alignment of the chromonic hydrogel and the thermal‐responsive actuation of the LCN along with the LCH when both layers are aligned or misaligned, enabling programmable, light‐driven ...
Ramón Santiago Herrera Restrepo   +13 more
wiley   +1 more source

Study of interaction energies between residues of the active site of Hsp90 and geldanamycin analogues using quantum mechanics/molecular mechanics methods [version 1; peer review: 2 approved]

open access: yesF1000Research, 2019
Background: Heat shock protein (Hsp90KDa) is a molecular chaperone involved in the process of cellular oncogenesis, hence its importance as a therapeutic target in clinical trials.
Ricardo Vivas-Reyes   +8 more
doaj   +1 more source

Reconfigurable Magnetic Soft Microrobot for Acoustically Triggered Targeted Bacterial Sterilization

open access: yesAdvanced Functional Materials, Volume 36, Issue 24, 23 March 2026.
Reconfigurable magnetic soft microrobots integrate in situ‐grown piezoelectric zinc oxide nanorods that produce reactive oxygen species upon acoustic excitation. Combining magnetically guided transport with thermally induced planar reconfiguration, the microrobots achieve targeted delivery and enhanced bacterial sterilization through efficient on ...
Quan Gao   +12 more
wiley   +1 more source

Predicting toxicity of triazole fungicide: A molecular-based insight into triadimefon and triadimenol

open access: yesResults in Chemistry
Background: Triazole fungicides, such as triadimefon (TF) and its stereoisomeric metabolite, triadimenol (TN), remain cornerstone agrochemicals. However, their stereochemistry may affect shape reactivity, intermolecular recognition, and ecotoxicity in ...
Áureo B. Souza   +8 more
doaj   +1 more source

Effects of 1-butyl-3-methyl-imidazolium acetate on the solution behavior of melittin: A molecular dynamics study

open access: yesJournal of Ionic Liquids
Ionic liquids posses efficiency as solvents, co-solvents or agents for applications involving biomolecules. Due to the increasing interest in systems containing proteins and ionic liquids, we hereby present results from molecular dynamics simulations on ...
Jessé Neumann, Hubert K. Stassen
doaj   +1 more source

Logros y perspectivas de la Química Teórica

open access: yesEducación Química, 2018
Se presenta una revisión de los métodos que se han desarrollado dentro de la Quí- mica Teórica para estudiar a la materia en diversas escalas de espacio y tiempo.
Alberto Vela
doaj   +1 more source

Tuning Covalent Organic Frameworks via Nucleophilic Aromatic Substitution

open access: yesSmall Science, Volume 6, Issue 3, March 2026.
The direct nucleophilic aromatic substitution reaction on a fluorinated covalent organic framework leads to functional materials bearing bulky pendant groups such as carbazole or ferrocene. The method is versatile, suitable for O‐, S‐, and N‐based nucleophiles, and provides a unique conjugated structure containing electron‐withdrawing fluorine atoms ...
Óscar González‐Rosell   +8 more
wiley   +1 more source

Predicting Pt-195 NMR Chemical Shift in Pt(II)-Sn(II) Complexes

open access: yesMagnetochemistry
Platinum chemistry covers a wide range of applications, including homogeneous and heterogeneous catalysis as well as cancer therapy. Numerous Pt complexes have been synthesized and studied in recent years, with NMR spectroscopy serving as the primary ...
Milena A. Pereira   +3 more
doaj   +1 more source

Unravelling Lithium Interactions in Non-Flammable Gel Polymer Electrolytes: A Density Functional Theory and Molecular Dynamics Study

open access: yesBatteries
Lithium metal batteries (LiMBs) have emerged as extremely viable options for next-generation energy storage owing to their elevated energy density and improved theoretical specific capacity relative to traditional lithium batteries.
Nasser AL-Hamdani   +4 more
doaj   +1 more source

Diels‐Alder Reactivity of a Chiral Anthracene Template with Symmetrical and Unsymmetrical Dienophiles: A DFT Study

open access: yesChemistryOpen, 2020
In this work, we used Density Functional Theory calculations to assess the factors that control the reactivity of a chiral anthracene template with three sets of dienophiles including maleic anhydrides, maleimides and acetoxy lactones in the context of ...
Jennifer P. Hernández‐Mancera   +2 more
doaj   +1 more source

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