Results 11 to 20 of about 963 (111)

Aromaticity-Induced Spin State Switching and High-Spin States in Non-Alternant Polyradicals. [PDF]

J Comput Chem
The peculiar topology of some non‐alternant systems allows such a degree of freedom in favored spin‐alignment between unpaired electrons that the polyradical can be in low‐, intermediate‐, and high‐spin ground state. Thus, the modulation of resonance energy upon distortions of pro‐aromatic units via external stimuli may result in switching the lowest ...
Betkhoshvili S, de P R Moreira I, Poater J, Bofill JM.   +3 more
europepmc   +2 more sources

Chemical Information From the Ehrenfest Force Field Based on Reduced Density Matrix Functional Theory. [PDF]

J Comput Chem
Reduced Density Matrix Functional Theory is evaluated as a practical route to approximate the exchange‐correlation contribution to the Ehrenfest force field. Across molecules from diatomics to polyatomics, it reproduces key bonding features and force‐field topologies while exposing limits in strongly correlated cases, enabling EhF analysis in larger ...
Mortera-Carbonell AJ, Hernández-Trujillo J, Francisco E, Pendás AM.   +3 more
europepmc   +2 more sources

Computational Strategies for Predicting Excited-State Energies in Eu³⁺ Down-Shifting Spectral Converters for Photovoltaic Devices. [PDF]

Chemphyschem
A computational strategy to compute the energy of the triplet excited state in europium‐based coordination complexes is presented. This method allows for in silico screening of new systems with can be used as photosensitizers in solar cell‐based technologies.
Sánchez-Muñoz L, Aravena D, Cirera J, Alemany P.   +3 more
europepmc   +2 more sources

Protein-Driven Copper Redox Regulation: Uncovering the Role of Disulphide Bonds and Allosteric Modulation. [PDF]

Angew Chem Int Ed Engl
Copper binding triggers structural changes that expose a reactive disulphide bridge, enabling intrinsic Cu(II) reduction in folded proteins. SAXS, XAS, and QM/MM simulations reveal how globular proteins such as HSA and SOD1 employ disulphide‐mediated dynamics to modulate site accessibility and control copper redox chemistry.
Sternke-Hoffmann R, Liu C, Wang X, Pupart H, Sun X, Dreiser JG, Palumaa P, Liao Q, Krack M, Luo J.   +9 more
europepmc   +2 more sources

Stable 1,3,2-Benzodithiazolyl Radicals: Modification of Reactivity, Crystal Packing, and Solid State Magnetic Properties by Fluorination. [PDF]

ChemistryOpen
Fluorination reduces solid‐state thermal stability of 1,3,2‐benzodithiazolyl radicals and modulates crystal structures (e.g., by means of a new supramolecular zip‐synthon) and reactivity, in the latter case toward transformations unknown in the hydrocarbon series but potentially general in the fluorocarbon one.
Buravlev AA, Makarov AY, Ribas-Ariño J, Carvajal MÀ, Deumal M, Balmohammadi Y, Grabowsky S, Shundrina IK, Zakharov BA, Irtegova IG, Uvarov MN, Bogomyakov AS, Bagryanskaya IY, Shundrin LA, Zibarev AV.   +14 more
europepmc   +2 more sources

Biocompatible Magnetopyroelectric Composite Films for Cell Stimulation. [PDF]

Adv Sci (Weinh)
Magnetopyroelectric films couple Fe3O4 nanoparticles with pyroelectric P(VDF‐TrFE) to turn alternating magnetic fields into controlled heat and pyroelectric currents. This heavy‐metal free platform safely boosts neural progenitor cells differentiation via synergistic thermal and pyroelectrical cues, engages AKT and calcium pathways, and opens practical
Ye H, Llacer-Wintle J, Sevim S, Zhang E, von Arx D, Hertle L, Accursi M, Kim M, Puigmartí-Luis J, Nelson BJ, Chen XZ, Pané S.   +11 more
europepmc   +2 more sources

Microwave assisted synthesis of metallic Ru for the HOR and ORR

Materials Research Express, 2020
Metallic ruthenium electrocatalyst with activity for the hydrogen oxidation reaction and the oxygen reduction reaction has been synthesized by microwave irradiation at 180 °C in deionized water as reaction media.
M Bernal-López, A Selva-Ochoa, E Borja-Arco, L Magallón-Cacho, J Su-Gallegos   +4 more
doaj   +1 more source

Insights on Potential Photoprotective Activity of Two Butylchalcone Derivatives: Synthesis, Spectroscopic Characterization and Molecular Modeling

Photonics, 2023
The development of photoprotective agents presents a growing interest due to skin disorders, e.g., cancer. In order to obtain natural-based compounds with potential photoprotective activity, we promote the synthesis and extensive characterization of a ...
Antônio S. N. Aguiar, Pablo G. M. Dias, Jaqueline E. Queiroz, Pollyana P. Firmino, Jean M. F. Custódio, Lucas D. Dias, Gilberto L. B. Aquino, Ademir J. Camargo, Hamilton B. Napolitano   +8 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

Evaluación teórica de las propiedades electrónicas y estructurales que afectan a la conductividad eléctrica en copolímeros de furano-tiofeno

Revista Colombiana de Química, 2019
Desde el punto de vista científico y tecnológico ha habido un gran interés en el uso de monosustituyentes de furano y tiofeno como polímeros conductores, debido a sus múltiples aplicaciones como OLED, amplificadores ópticos, nanotecnología, entre otros ...
Jorge Luis Anaya Gil, Juan Carlos Drosos Ramirez, Javier Ernesto Vergara Lorduy, Juan Pablo Toro Rojas, Ricardo Vivas Reyes   +4 more
doaj   +1 more source