Results 101 to 110 of about 4,981 (238)

Experimental and theoretical insights into the stability and reactivity of Isatin-derived Schiff bases

Next Materials
This study explores the stability and reactivity of two isatin-derived Schiff bases, ISSB1 and ISSB2, via experimental and computational approaches.
C. Raksha, N. Ansiya, Jayasree Elambalassery, Akhil Sivan   +3 more
doaj   +1 more source

Pulsed Oxidative–Reductive Electrolysis Over Dual Cu and Co Single‐Atom Sites for Urea Electrosynthesis

Advanced Materials, EarlyView.
Alternating oxidative–reductive pulses synchronize CO2‐derived *CO and NH3‐derived *NHx intermediates over dual Cu and Co single‐atom sites, enabling urea and ethyl urea formation with a total C─N Faradaic efficiency of 42 ± 4%. In situ spectroscopy and theoretical calculations elucidate complementary Cu and Co functions, while oxidative controls ...
Putri Ramadhany, Peiqi Qiu, Thành Trần‐Phú, Denny Gunawan, Bernt Johannessen, Rosalie K. Hocking, Yan Jiao, Rose Amal, Rahman Daiyan   +8 more
wiley   +1 more source

Exploring the Chemical and Pharmaceutical Potential of Kapakahines A–G Using Conceptual Density Functional Theory-Based Computational Peptidology

Computation
Kapakahines A–G are natural products isolated from the marine sponge Carteriospongia sp., characterized by complex molecular architectures composed of fused rings and diverse functional groups.
Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source

Synthesis, Computational Pharmacokinetics Report, Conceptual DFT-Based Calculations and Anti-Acetylcholinesterase Activity of Hydroxyapatite Nanoparticles Derived From Acorus Calamus Plant Extract. [PDF]

Front Chem, 2021
Pradeep S, Jain AS, Dharmashekara C, Prasad SK, Akshatha N, Pruthvish R, Amachawadi RG, Srinivasa C, Syed A, Elgorban AM, Al Kheraif AA, Ortega-Castro J, Frau J, Flores-Holguín N, Shivamallu C, Kollur SP, Glossman-Mitnik D.   +16 more
europepmc   +1 more source

Chiral Phonon–Driven Ultrafast Spin Currents in a Non‐Magnetic Ferroelectric

Advanced Materials, EarlyView.
Broadband terahertz emission spectroscopy shows signatures of ultrafast spin‐current generation in non‐magnetic ferroelectric β$\beta$’‐In2Se3${\rm In}_2{\rm Se}_3$. Reversal of the emitted field upon sample inversion and substitution of Pt with W indicates spin‐Hall‐mediated charge conversion, while polarization‐resolved measurements reveal ...
Thomas B. Gill, Ahmet Yagmur, Matthew Rogers, Luke Benson, Nathan Fox, Ben Muggleton, Zabeada Aslam, Conor McCluskey, Phoenix Robinson, Oscar Cespedes, Bryan Hickey, Timothy Moorsom, Marty Gregg, Edmund H. Linfield, Sukhdeep Dhillon, Satoshi Sasaki, Joshua R. Freeman   +16 more
wiley   +1 more source

Adaptive Supramolecular Interactions Govern Redox‐Active Molecules in Aqueous Redox Flow Batteries

Advanced Materials, EarlyView.
Adaptive supramolecular interactions overcome the solubility‐stability trade‐off in aqueous redox flow batteries. Hydrophobic anions disrupt intrinsic π–π stacking to enable high solubility, while redox‐state‐dependent spin pairing and cation coordination dynamically stabilize reactive intermediates during operation.
Vikram Singh, Seongyeon Kwon, Giu A. Silva Testa, Ariyeong Yun, Yohan Kim, Yunseop Choi, Dongwook Kim, Seongmo Ahn, Minyoung Shim, Jongcheol Seo, Evan Wenbo Zhao, Mu−Hyun Baik, Hye Ryung Byon   +12 more
wiley   +1 more source

Phase Diagrams Enable Solid‐State Battery Design

Advanced Materials Interfaces, EarlyView.
Batteries are non‐equilibrium devices with inherent thermodynamic driving forces to react at interfaces, regardless of kinetics or operating conditions. Chemical potential mismatches across interfaces are dissipated via interfacial reactions. In this work, it is illustrated how phase diagrams and chemical potential maps predict degradation pathways but
Nathaniel L. Skeele, Matthias T. Agne
wiley   +1 more source

Interface Engineering of Porous Transport Layer‐Catalyst Layer in Proton Exchange Membrane Water Electrolyzers: A Comprehensive Review

Advanced Materials Interfaces, EarlyView.
The PTL–CL interface plays a decisive role in PEMWE performance by governing electron conduction, water supply, oxygen removal, catalyst utilization, and interfacial stability. This review summarizes interface‐related resistance sources, characterization methods, and engineering strategies, highlighting rational PTL–CL interface design for low‐cost ...
Aobo Wan, Zhengkai Tu
wiley   +1 more source

Exploring chemical reactivity through a combined conceptual DFT and ELF topology approach

Journal of Molecular Modeling
In a proof-of-concept study, we explore how a combined approach using the topology of the electron localization function (ELF) and the condensed dual descriptor (DD) function can guide the optimal orientation between reactants and mimic the potential energy surfaces of molecular systems at the beginning of the chemical pathway.
Courbière, Bastien, Pilmé, Julien
openaire   +3 more sources

From the Discovery of the Giant Magnetocaloric Effect to the Development of High‐Power‐Density Systems

Advanced Materials Technologies, EarlyView.
The article overviews past and current efforts on caloric materials and systems, highlighting the contributions of Ames National Laboratory to the field. Solid‐state caloric heat pumping is an innovative method that can be implemented in a wide range of cooling and heating applications.
Agata Czernuszewicz, Yaroslav Mudryk, Jun Cui, Lucas Griffith, Duane D. Johnson, Julie Slaughter   +5 more
wiley   +1 more source