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   Articles with "first principles" as a keyword



First‐Principles Approach for Predicting Chiral Helimagnetism

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recommendations! Published in 2025 at "Advanced Functional Materials"

DOI: 10.1002/adfm.202501665

Abstract: Chiral helimagnets have attracted significant attention due to their unique spin textures, dynamics, and potential in next‐generation spintronic technologies. However, calculating helimagnetic properties accurately remains a challenge owing to the complexity of the helical spin… read more here.

Keywords: approach predicting; chiral helimagnetism; predicting chiral; principles approach ... See more keywords

Magnetic‐Field Dependent VB− Spin Decoherence in Hexagonal Boron Nitrides: A First‐Principles Study

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recommendations! Published in 2025 at "Advanced Functional Materials"

DOI: 10.1002/adfm.202511274

Abstract: The negatively charged boron vacancy (VB−) in h‐BN is a spin‐1 defect functioning as an optically addressable spin qubit in 2D materials. A precise understanding of its spin decoherence is essential to advance it into… read more here.

Keywords: field; nuclear spin; spin decoherence; decoherence ... See more keywords

First‐principles study on the surface properties and floatability of magnesite tailings and its main gangue

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recommendations! Published in 2024 at "Asia-Pacific Journal of Chemical Engineering"

DOI: 10.1002/apj.3040

Abstract: The accumulation of magnesite tailings (MT) poses challenges such as resource wastage, land occupation, dust generation, and environmental pollution, thereby jeopardizing both physical and mental health. Urgent attention is required for the proper treatment of… read more here.

Keywords: principles study; surface properties; surface; magnesite dolomite ... See more keywords

High‐Pressure Stability and Electronic Properties of Sodium‐Rich Nitrides: Insights from First‐Principles Calculations

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recommendations! Published in 2025 at "Chemphyschem"

DOI: 10.1002/cphc.202401150

Abstract: Abstract Using first‐principles structure search calculations, we investigated the phase stability of sodium‐nitrogen (Na−N) compounds under high pressure. Our study reveals that increasing pressure promotes the formation of Na‐rich nitrides, leading to the prediction of… read more here.

Keywords: pressure; stability; rich nitrides; first principles ... See more keywords

Why Including Solvation is Paramount: First‐Principles Calculations of Electrochemical CO2 Reduction to CO on a Cu Electrocatalyst

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recommendations! Published in 2024 at "Chempluschem"

DOI: 10.1002/cplu.202400346

Abstract: Abstract Electrochemical reduction reaction of CO2 (eCO2RR) to produce valuable chemicals offers an attractive strategy to solve energy and environmental problems simultaneously. We have mapped out entire reaction pathways of eCO2RR to CO on Cu(100),… read more here.

Keywords: reaction; first principles; co2; reduction ... See more keywords

First‐Principles Investigation of the Effect of Vanadium Doping on Hydrogen Incorporation in Tungsten

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recommendations! Published in 2021 at "Crystal Research and Technology"

DOI: 10.1002/crat.202100115

Abstract: Using the first‐principles method based on the density functional theory, hydrogen diffusion, electron structure, and mechanical properties of hydrogen impurity in W15V structure are investigated in this paper. It is found that in W‐V lattice… read more here.

Keywords: effect vanadium; principles investigation; hydrogen; investigation effect ... See more keywords

First-Principles Simulations for Morphology and Structural Evolutions of Catalysts in Oxygen Evolution Reaction.

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recommendations! Published in 2019 at "ChemSusChem"

DOI: 10.1002/cssc.201802525

Abstract: Developing a robust catalyst for the oxygen evolution reaction is the major challenge in the field of renewable energy. The difficulty comes from not only the low intrinsic activity, but also the structural uncertainty of… read more here.

Keywords: evolution; oxygen evolution; principles simulations; evolution reaction ... See more keywords

First-Principles Investigation of Charged Germagraphene as a Cathode Material for Dual-Carbon Batteries.

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recommendations! Published in 2022 at "ChemSusChem"

DOI: 10.1002/cssc.202201639

Abstract: As part of the concerted effort for development of energy storage technologies, dual-ion batteries (DIBs) or dual-carbon batteries (DCBs) are attracting interest, owing primarily to their eco-friendly active materials. The use of carbon as the… read more here.

Keywords: carbon batteries; carbon; cathode material; dual carbon ... See more keywords

First‐principles investigation of the structure, mechanical and hydrogen adsorption behavior of NiPt nanoparticle

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recommendations! Published in 2020 at "International Journal of Energy Research"

DOI: 10.1002/er.5746

Abstract: Noble metal nanoparticles are attractive catalytic materials because of the excellent physical and chemical properties. However, the structural stability and hydrogenation mechanism of NiPt nanoparticle are not entirely unclear due to the structural feature. We… read more here.

Keywords: behavior nipt; structure; first principles; structure mechanical ... See more keywords

First‐principles investigation of electronic and optical properties of H‐doped FeS2

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recommendations! Published in 2021 at "International Journal of Energy Research"

DOI: 10.1002/er.6510

Abstract: Although the FeS2 is a promising electrocatalyst for hydrogen storage, the electronic and optical properties of the hydrogenated FeS2 are unclear. To solve these problems, we apply the first‐principles calculations to study the hydrogenated behavior,… read more here.

Keywords: electronic optical; properties doped; doped fes2; fes2 ... See more keywords
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First‐principles Calculations of InS‐based Nanotubes

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recommendations! Published in 2017 at "Israel Journal of Chemistry"

DOI: 10.1002/ijch.201600054

Abstract: We employed first-principles simulations using a hybrid exchange-correlation density functional PBE0 within an LCAO approximation to investigate the properties of InS single layers and nanotubes constructed from its stable orthorhombic and hypothetical hexagonal phases. We… read more here.

Keywords: ins based; chemistry; based nanotubes; principles calculations ... See more keywords