We present density-functional perturbation theory for electric field perturbations and ultra-soft pseudopotentials. Applications to benzene and anthracene molecules and surfaces are reported as examples. We point out several issues concerning the evaluation of the polarizability of molecules and slabs with periodic boundary conditions.
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http://dx.doi.org/10.1063/1.1729853 | DOI Listing |
J Environ Manage
January 2025
Department of Environmental Engineering, Korea National University of Transportation, Chungju, 27469, Republic of Korea. Electronic address:
This study investigates the use of nano-sized oxygen bubbles (NOBs) to enhance BTEX (benzene, toluene, ethylbenzene, xylene) biodegradation in groundwater. Optimized NOBs, averaging 155 nm and at a concentration of 6.59 × 10⁸ bubbles/mL, were found to provide sustained oxygen release with a half-life of approximately 50 days.
View Article and Find Full Text PDFIntegr Environ Assess Manag
January 2025
Department of Environmental Toxicology, College of Agricultural and Environmental Sciences, University of California, Davis, CA, United States.
The herbicide oxyfluorfen [OXY; 2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene] recently emerged as a potential solution to combat herbicide resistance in California rice. Proposed as a preemergent applied preflood to soil, products are in development for use with OXY-tolerant rice strains. Currently, OXY is not registered for use with rice and its use in or near aquatic resources is restricted due to its high aquatic toxicity.
View Article and Find Full Text PDFNat Commun
January 2025
Beijing Key Laboratory for Science and Application of Functional Molecular and Crystalline Materials, Department of Chemistry and Chemical Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, Beijing, China.
Artificial photosynthesis of urea from NH and CO seems to remain still essentially unexplored. Herein, three isomorphic three-dimensional covalent organic frameworks with twofold interpenetrated ffc topology are functionalized by benzene, pyrazine, and tetrazine active moieties, respectively. A series of experiment results disclose the gradually enhanced conductivity, light-harvesting capacity, photogenerated carrier separation efficiency, and co-adsorption capacity towards NH and CO in the order of benzene-, pyrazine-, and tetrazine-containing framework.
View Article and Find Full Text PDFAcc Chem Res
January 2025
Organisch-Chemisches Institut, Universität Münster, Corrensstrasse 40, 48149 Münster, Germany.
ConspectusSkeletal editing, which involves adding, deleting, or substituting single or multiple atoms within ring systems, has emerged as a transformative approach in modern synthetic chemistry. This innovative strategy addresses the ever-present demand for developing new drugs and advanced materials by enabling precise modifications of molecular frameworks without disrupting essential functional complexities. Ideally performed at late stages of synthesis, skeletal editing minimizes the need for the cost- and labor-intensive processes often associated with synthesis, thus accelerating the discovery and optimization of complex molecular architectures.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Center for Satellite Application on Environment, Ministry of Ecology and Environment, Beijing 100094, China.
The edge structures of carbonaceous materials exhibit temperature-dependent behavior on the atomic scale, with variations in the relative ratios of zigzag, reconstructed 5-7 zigzag (ZZ57), and armchair edges observed at different temperatures. Nevertheless, the mechanisms underlying the interconversion of these edge structures and the influence of the surrounding metals remain unclear. This study investigates the reconstruction and reversible transformation processes of ZZ57 edge structures in carbon materials and examines the effects of different metal atoms (Na, K, and Ca) by using density functional theory.
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