Results 171 to 180 of about 487,810 (325)

Temperature‐dependent approach to chemical reactivity concepts in density functional theory

International Journal of Quantum Chemistry, 2018
J. Gázquez, Marco Franco-Pérez, P. Ayers, A. Vela   +3 more
semanticscholar   +1 more source

Self‐supportive Three‐Way Photoelectrochemical System Achieving Uranium Recycling, Organic Oxidation, and Electricity Generation in Complex Waters

Advanced Functional Materials, EarlyView.
A self‐sustaining solar photoelectrochemical cell (SS‐PEC) is developed to recover uranium from aqueous UO22+ with concurrent organic oxidation and electricity production. The monolithical photoanode directly captures electrons from organic compounds, leading to the oxidation of organic compounds and the decomposition of uranium‐organic complexes ...
Yumei Wang, Qingming Zeng, Haodong Ji, Rongzhong Wang, Jiachen Wang, Yanjun Wen, Wonyong Choi, Qingyi Zeng   +7 more
wiley   +1 more source

The Grand Canonical General-Purpose Reactivity Indicator: A Conceptual DFT Approach to Predict Molecular Reactivity and Experimental Electrophilicity and Nucleophilicity Scales. [PDF]

J Chem Theory Comput
Barrera Y, Rocha-Rinza T, Mulks FF, Ayers PW, Anderson JSM.   +4 more
europepmc   +1 more source

Enhancing Direct Solar Water Splitting via ALD of Multifunctional TiO2/Pt Nanoparticle Coatings With Engineered Interfaces to GaAs/GaInP Tandem Cells

Advanced Functional Materials, EarlyView.
Multifunctional atomic layer deposited coatings and interface treatments enhance direct solar water splitting on GaAs/GaInP tandem cells. Optimized TiO2/Pt nanoparticle bilayers ensure durability and catalytic efficiency with minimal optical losses, while H2 plasma pretreatments maximize photovoltage and interfacial charge extraction.
Tim F. Rieth, Verena Streibel, Oliver Bienek, Sergej Levashov, Johannes Dittloff, Kristof Möller, Johanna Eichhorn, Matthias M. May, Ian D. Sharp   +8 more
wiley   +1 more source

Asymmetric Carbonium Ion Catalysis: The Intramolecular Hydroalkoxylation of Cyclopropanes. [PDF]

J Am Chem Soc
Shi F, Leutzsch M, Frank N, Zhu C, Tsuji N, Zhang G, List B.   +6 more
europepmc   +1 more source

Non Thermal‐Driven Photocatalytic Ammonia Decomposition at Near‐Room Temperature on a Plasmonic Nanocone Array

Advanced Functional Materials, EarlyView.
Plasmonic photocatalytic ammonia decomposition occurs at near‐room temperature on a plasmonic Au nanocone array under visible light illumination. The nanostructure efficiently harnesses plasmonic modes, leading to increased reaction rates upon plasmon decay.
Thanh‐Lam Bui, S. M. Hossein Hejazi, Jan Navrátil, Hana Kmentová, Petr Bábor, Olivier Henrotte, Luca Mascaretti, Matteo Bisetto, Stephen K. Sanders, Andrea Schirato, Michal Otyepka, Piotr Błoński, Tiziano Montini, Radek Zboril, Paolo Fornasiero, Alessandro Alabastri, Alberto Naldoni, Stepan Kment   +17 more
wiley   +1 more source

Vinyl chloride oligomers: On the road to understand the potential toxicity of PVC nanoplastics. [PDF]

PLoS One
Quevedo E, Perez-Sanchez E, Caballero A, Martínez A.   +3 more
europepmc   +1 more source

Prospects of Electric Field Control in Perpendicular Magnetic Tunnel Junctions and Emerging 2D Spintronics for Ultralow Energy Memory and Logic Devices

Advanced Functional Materials, EarlyView.
Electric control of magnetic tunnel junctions offers a path to drastically reduce the energy requirements of the device. Electric field control of magnetization can be realized in a multitude of ways. These mechanisms can be integrated into existing spintronic devices to further reduce the operational energy.
Will Echtenkamp, Brahmdutta Dixit, Yifei Yang, Deyuan Lyu, Thomas Peterson, Qi Jia, Yu‐Chia Chen, Jian‐Ping Wang   +7 more
wiley   +1 more source

Reactivity of Curcumin: Theoretical Insight from a Systematic Density Functional Theory-Based Review. [PDF]

Int J Mol Sci
Molski M.
europepmc   +1 more source

Controlled Aggregation of Pyrene‐Based Supramolecular Nanostructures for Light‐Driven Switchable H2 or H2O2 Production

Advanced Functional Materials, EarlyView.
This work reports the self‐assembly of a pyrene derivative into two distinct nanostructures and their application in visible‐light photocatalysis. The two nanostructures exhibit completely different yet complementary photocatalytic activities, promoting either H2 or H2O2 evolution.
Marianna Barbieri, Matilde Doardo, Ilaria Fortunati, Anna Fortunato, Elisabetta Collini, Francesca Arcudi, Luka Ðorđević   +6 more
wiley   +1 more source