Results 31 to 40 of about 535,188 (168)

Aromaticity Determines the Relative Stability of Kinked vs. Straight Topologies in Polycyclic Aromatic Hydrocarbons

Frontiers in Chemistry, 2018
It is well-known that kinked phenacenes are more stable than their isomeric linear acenes, the archetypal example being phenanthrene that is more stable than anthracene by about 4–8 kcal/mol.
Jordi Poater, Jordi Poater, Miquel Duran, Miquel Solà   +3 more
doaj   +1 more source

Towards the construction of an accurate kinetic energy density functional and its functional derivative through physics-informed neural networks

Journal of Physics Communications, 2023
One of the primary obstacles in the development of orbital–free density functional theory is the lack of an accurate functional for the Kohn–Sham non-interacting kinetic energy, which, in addition to its accuracy, must also render a good approximation ...
Luis Rincón, Luis E Seijas, Rafael Almeida, F Javier Torres   +3 more
doaj   +1 more source

Multiparameter Optimization of Trypanocidal Cruzain Inhibitors With In Vivo Activity and Favorable Pharmacokinetics

Frontiers in Pharmacology, 2022
Cruzain, the main cysteine protease of Trypanosoma cruzi, plays key roles in all stages of the parasite’s life cycle, including nutrition acquisition, differentiation, evasion of the host immune system, and invasion of host cells.
Ivani Pauli, Celso de O. Rezende Jr., Brian W. Slafer, Marco A. Dessoy, Mariana L. de Souza, Leonardo L. G. Ferreira, Abraham L. M. Adjanohun, Rafaela S. Ferreira, Luma G. Magalhães, Renata Krogh, Simone Michelan-Duarte, Ricardo Vaz Del Pintor, Fernando B. R. da Silva, Fabio C. Cruz, Luiz C. Dias, Adriano D. Andricopulo   +15 more
doaj   +1 more source

The importance of the bite angle of metal(III) salen catalysts in the sequestration of CO2 with epoxides in mild conditions

Green Chemical Engineering, 2022
Located in the middle of the fever to solve the problem of CO2 emissions in the environment, CO2 sequestration by reaction with epoxides is one of the key tools, as it not only fixes CO2, but also makes it functional by leading to cyclic carbonates ...
Anna Vidal-López, Sergio Posada-Pérez, Miquel Solà, Valerio D'Elia, Albert Poater   +4 more
doaj   +1 more source

Magnetoelectric BaTiO3/CoFe2O4 Thin‐Film Meshes for Neuronal Differentiation

Advanced Science, EarlyView.
We engineer an epitaxial BaTiO3/CoFe2O4 magnetoelectric mesh that overcomes boundary‐induced mechanical clamping. Progressively reducing the mechanical constraint, from substrate‐clamped to PDMS‐transferred and ultimately freestanding, enhances magnetic‐to‐electric transduction and strengthens magnetoelectric coupling.
Mathieu Mirjolet, Hao Ye, Abderrahim Lahlahi Attalhaoui, Donghoon Kim, Vitaly Pustovalov, Elric Zhang, Marc Tudela‐Pi, Bastian Gebauer, Juan Bautista Carda Castelló, Anton Guimerà‐Brunet, Josep Puigmartí‐Luis, Xiang‐Zhong Chen, Minsoo Kim, Salvador Pané   +13 more
wiley   +1 more source

MOF‐Derived Cu‐TiO2/Alginate Micromotors for Buoyancy‐Regulated 3D Motion

Advanced Science, EarlyView.
In this work, cyanobacteria‐inspired sodium alginate (SA)/Cu‐TiO2/Fe3O4 hydrogel micromotors generate and encapsulate O2 microvesicles upon light irradiation, enabling buoyancy‐mediated Z‐axis upward migration and surface enrichment at the light‐exposed water‐air surface.
Wei Zou, Qing Wu, Jiawei Lin, Kunchen Li, Yulong Ying, Josep Puigmartí‐Luis, Salvador Pané, Sheng Wang   +7 more
wiley   +1 more source

Enhancing Sensitivity across Scales with Highly Sensitive Hall Effect‐Based Auxetic Tactile Sensors

Advanced Intelligent Systems, Volume 7, Issue 3, March 2025.
Herein, a tactile sensor based on hall‐effect sensors with an auxetic structure, called Hall effect‐based auxetic tactile sensor (HEATS), is proposed. The change in magnetism resulting from the deformation of the auxetic structure is utilized for sensing.
Youngheon Yun, Dongchan Lee, Soyeon Lee, Salvador Pané, Josep Puigmartí‐Luis, Sungwoo Chun, Bumjin Jang   +6 more
wiley   +1 more source

Complete σ* intramolecular aromatic hydroxylation mechanism through O2 activation by a Schiff base macrocyclic dicopper(I) complex

Beilstein Journal of Organic Chemistry, 2013
In this work we analyze the whole molecular mechanism for intramolecular aromatic hydroxylation through O2 activation by a Schiff hexaazamacrocyclic dicopper(I) complex, [CuI2(bsH2m)]2+.
Albert Poater, Miquel Solà
doaj   +1 more source

Química Computacional. Prácticas. Sesiones 1-6 (curso 2013-2014)

, 2013
Guiones de las sesiones 1-6 de las ...
Pérez-Jiménez, Ángel J.
core   +1 more source

Computational Comparison of CPDT to other Conjugated Linkers in Triarylamine-based Organic Dyes

CHIMIA, 2013
The use of the cyclopentadithiophene (cpdt) fragment to chemically link electron donor and acceptor groups has become a rather common procedure to design new organic dyes with enhanced light harvesting properties.
Clàudia Climent, David Casanova
doaj   +1 more source