Results 101 to 110 of about 1,493,686 (274)
ChemistryThis study investigates the influence of vacancy engineering and nitrogen doping on the structural, electronic, and optical properties of T-graphene fragments (TFs) using density functional theory (DFT) and time-dependent DFT (TD-DFT).
Jyotirmoy Deb, Pratim Kumar Chattaraj
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Architecture‐Driven Functional Coupling in Vertically Aligned Nanocomposites
Advanced Functional Materials, EarlyView.Vertically aligned nanocomposites define a growth‐engineered architecture in which vertical interfaces, strain fields, defect pathways, and phase connectivity are created simultaneously. This review shows how these architectural features couple ferroic, optical, ionic, electrochemical, and device responses, establishing design rules and open challenges
Md Shatil Islam‐Shanto +4 more
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Covalent Functionalization of 2D Semiconductors: A Roadmap to Advanced Electronic Devices
Advanced Functional Materials, EarlyView.This Review presents recent advances in the covalent functionalization strategies for two‐dimensional semiconductors and their implementation in modern technologies. Layered materials are modified through diverse molecular chemistries (e.g., thiols, diazonium salts, alkyl halides, and electron‐deficient species) to tailor their surface properties ...
Ramiro Quirós‐Ovies +2 more
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Molecules, 2010 In this work several natural carotenoids were studied as potential nanomaterial precursors for molecular photovoltaics. M05-2X/6-31+G(d,p) level of theory calculations were used to obtain their molecular structures, as well as to predict the infrared (IR)
Teresita Ruiz-Anchondo +2 more
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Advanced Functional Materials, EarlyView.Rapid thermal annealing reconstructs the BCFO/Nb:STO interface into an atomically thin reconstructed interfacial layer, which reshapes the tunneling barrier and converts a high‐TER ferroelectric tunnel junction into an intrinsically nonlinear, self‐rectifying device.
Hojin Lee +21 more
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QTAIM Based Computational Assessment of Cleavage Prone Bonds in Highly Hazardous Pesticides
ToxicsHighly Hazardous Pesticides (HHPs) pose severe risks to human health and the environment, making it essential to understand their molecular stability and degradation pathways. In this study, the Quantum Theory of Atoms in Molecules (QTAIM) was applied to
Andrés Aracena +3 more
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ESTUDIO TEÓRICO DE LA REACTIVIDAD QUÍMICA DEL CARBÓN ACTIVO
Química Nova, 2015 We used conceptual DFT to study global and local reactivity of both nonfunctionalized and functionalized activated carbons, with groups -OH,-CHO, -NH2, -COOH, and -CONH2.
Cristian J. Guerra +3 more
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Advanced Materials, EarlyView.Lignin‐mimicking protein methylation can enhance the efficacy and mitigate the toxicity of the classic FOLFOX chemotherapy regimen. ABSTRACT FOLFOX has served as the standard chemotherapy regimen for advanced stages, specifically in the treatment of pancreatic, colorectal, and bladder cancers.
Shiyao Song +14 more
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Case Study in a Conceptual DFT Investigation of New Corrosion Inhibitor
Letters in Applied NanoBioScience, 2021 Inhibition efficiency of thiosemicarbazide derivative, namely 4-ethyl-1-(4-oxo-4-phenylbutanoyl)thiosemicarbazide (EOPT) on corrosion of mild steel, was investigated utilizing the density functional theory (DFT) modeling techniques in the aqueous phase.
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