Results 11 to 20 of about 51,702 (181)

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

Desymmetrization of Malonic Monoesters and Malonic Acids via Enantioselective Catalytic C(sp³)─H Oxidation. [PDF]

Angew Chem Int Ed Engl
Manganese‐catalyzed enantioselective C(sp3)─H lactonization with hydrogen peroxide enables the direct desymmetrization of malonic monoesters and malonic acids, providing highly enantioenriched γ‐ and δ‐lactones (up to >99% ee) ABSTRACT Malonate derivatives are readily available starting materials widely employed in the synthesis of bioactive compounds.
Siakavaras N, Call A, Bietti M, Costas M.   +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

Does Processing or Formation of Water Ice Mantles Affect the Capacity of Nanosilicates to Be the Source of Anomalous Microwave Emission?

Frontiers in Astronomy and Space Sciences, 2021
Anomalous microwave emission (AME) is detected in many astrophysical environments as a foreground feature typically peaking between 20–30 GHz and extending over a 10–60 GHz range. One of the leading candidates for the source of AME is small spinning dust
Joan Mariñoso Guiu, Stefano Ferrero, Antonio Macià Escatllar, Albert Rimola, Stefan T. Bromley, Stefan T. Bromley   +5 more
doaj   +1 more source

Molecular Electrocatalyst Enables Direct Electrochemical Capture and Conversion of CO₂ up to Atmospheric Concentration. [PDF]

Angew Chem Int Ed Engl
A molecular manganese electrocatalyst enables the direct electrochemical capture and conversion of dilute CO2 (1% – 0.2%) to CO with nearly unit Faradaic efficiency, achieving high efficiency even at atmospheric concentrations (420 ppm). By bypassing energy‐intensive pre‐concentration steps, this integrated approach highlights a sustainable pathway for
Vettori M, Franco F, Fernández S, Pey G, Diaconescu VM, Luis JM, Lloret-Fillol J.   +6 more
europepmc   +2 more sources

Application of computational quantum chemistry to chemical processes involved in mass spectrometry [PDF]

, 2008
The field of application of mass spectrometry (MS) has increased considerably due to the development of ionization techniques. Other factors that have stimulated the use of MS are the tandem mass spectrometry (MS/MS) and sequential mass spectrometry (MSn)
CROTTI, Antônio E. M., GALEMBECK, Sérgio E., LOPES, Norberto P., NASCIMENTO, Paulo G. B. D., VESSECCHI, Ricardo   +4 more
core   +2 more sources

An unconstrained approach to systematic structural and energetic screening of materials interfaces

Nature Communications, 2022
Predicting structures and stabilities of solid-solid interfaces presents an ongoing and increasingly important challenge for development of new technologies.
Giovanni Di Liberto, Ángel Morales-García, Stefan T. Bromley   +2 more
doaj   +1 more source

Spacers in the treatment of hip joint infections: numerical analysis of their durability [PDF]

, 2013
Hip spacers are temporary implants having a geometry similar to the femoral component of a hip prosthesis, and they are manufactured with antibiotic-impregnated bone cement.
Berli, Marcelo Eduardo, Di Paolo, José, Ubal, Sebastian, Vanrell, Sebastián Rodrigo, Weiss, Brenda Anahí   +4 more
core   +2 more sources

Existence of multi-radical and closed-shell semiconducting states in post-graphene organic Dirac materials

Nature Communications, 2017
The lack of band gap controllability in graphene severely restricts its use in nanoelectronics. Here, the authors predict that post-graphene organic Dirac materials should allow for exceptional electronic tunability between graphene-like semimetallicity ...
Isaac Alcón, Francesc Viñes, Iberio de P. R. Moreira, Stefan T. Bromley   +3 more
doaj   +1 more source

Au Single Metal Atom for Carbon Dioxide Reduction Reaction

Chemistry, 2023
CO2 is the gas that contributes the most to the greenhouse effect and, therefore, to global warming. One of the greatest challenges facing humanity is the reduction of the concentration of CO2 in the air.
Anna Vidal-López, Sergio Posada-Pérez, Miquel Solà, Albert Poater   +3 more
doaj   +1 more source