Results 191 to 200 of about 631,655 (244)
A Molten Salt Extraction Method for Palladium Recovery via the CaPd2 Intermetallic Compound
Advanced Science, EarlyView.A designed Ca → CaPd2 → Pd pathway enables acid–free palladium recovery in molten salt. Calcium alloying forms anionic CaPd2, which is selectively oxidized by iodine from CaI2 to yield high–purity metallic Pd. ABSTRACT To address palladium scarcity and the low efficiency of conventional recovery processes, this work presents a molten–salt extraction ...
Jiapeng Zhang +6 more
wiley +1 more source
Black Hole Quencher‐Enhanced Plasmonic Photothermal Conversion
Advanced Science, EarlyView.Researchers have developed a universal method to boost plasmonic photothermal conversion by attaching black hole quencher (BHQ) molecules to matched metal nanostructures. This hybrid approach increases efficiency by roughly threefold, reaching up to 69.1% in the near‐infrared‐II window.
Ruiyuan Zhang +3 more
wiley +1 more source
Transposable Element–Driven PIEZO Mutation Enhances Locust Flight in Plateau Hypoxia
Advanced Science, EarlyView.Why transposable elements (TEs) persisted or expanded in genomes remains a mystery. Using integrated analysis of TE macro‐ and microevolution in locusts, our results showed that thousands of TE insertions promoted widespread adaptive variation. Subfamilies of candidate adaptive TEs amplified and reshaped species‐level genomic architecture.
Xuanzhao Li +8 more
wiley +1 more source
Advanced Science, EarlyView.Hydrogen‐driven iron oxide reduction, water‐iron corrosion, and hydrogen embrittlement of metallic iron share the same Fe‐O‐H chemistry. A general‐purpose Atomic Cluster Expansion potential covers this chemistry across the full concentration range with explicit Ising‐like treatment of magnetism.
Baptiste Bienvenu +5 more
wiley +1 more source
Probing Electrocatalyst Design for Product Selectivity in CO2 Reduction
Advanced Science, EarlyView.Selective CO2 electroreduction is controlled by catalyst structure, dynamic surface reconstruction, adsorbate interactions, and reaction microenvironment. This review summarizes Cu‐ and non‐Cu‐based catalysts, single‐atom and molecular systems, degradation pathways, and operando/computational strategies for steering CO2RR toward hydrocarbons ...
Suvodeep Sen +5 more
wiley +1 more source
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The Journal of Physical Chemistry A, 2009
On the basis of highly correlated ab initio calculations, an accurate determination of the electronic structure and of the rovibrational spectroscopy has been performed for the electronic ground state of the HZnF system. Using effective core pseudopotentials for the Zn and F atoms and associated aug-cc-pVQZ basis sets, we have calculated, at the ...
Hayashi, S. +2 more
openaire +3 more sources
On the basis of highly correlated ab initio calculations, an accurate determination of the electronic structure and of the rovibrational spectroscopy has been performed for the electronic ground state of the HZnF system. Using effective core pseudopotentials for the Zn and F atoms and associated aug-cc-pVQZ basis sets, we have calculated, at the ...
Hayashi, S. +2 more
openaire +3 more sources
Just how ab initio is ab initio quantum chemistry?
Foundations of Chemistry, 2004Quantum Mechanics has been the most spectacularly successful theory in the history of science. As is often mentioned the accuracy to which the gyromagnetic ratio of the electron can be calculated is a staggering nine decimal places. Quantum Mechanics has revolutionized the study of radiation and matter since its inception just overonehundredyears ago ...
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Materials Science Forum, 1994
In this chapter, an introduction to ab initio molecular dynamics (AIMD) has been given. Many of the basic concepts, like the Hellman-Feynman forces, the difference between the Car-Parrinello molecular dynamics and AIMD, have been explained. Also a very versatile AIMD code, the CP2K, has been introduced.
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In this chapter, an introduction to ab initio molecular dynamics (AIMD) has been given. Many of the basic concepts, like the Hellman-Feynman forces, the difference between the Car-Parrinello molecular dynamics and AIMD, have been explained. Also a very versatile AIMD code, the CP2K, has been introduced.
openaire +4 more sources
1996
Abstract The term ’ab initio‘ is used to describe methods that seek to calculate molecular prop-erties from the beginning, that is, by solving Schrodinger’s equation without using any empirical data. Although it is always necessary to make approximations, it is possible to organize them in such a way that the accuracy of the ...
openaire +1 more source
Abstract The term ’ab initio‘ is used to describe methods that seek to calculate molecular prop-erties from the beginning, that is, by solving Schrodinger’s equation without using any empirical data. Although it is always necessary to make approximations, it is possible to organize them in such a way that the accuracy of the ...
openaire +1 more source