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We introduce the unification of dynamical mean field theory (DMFT) and linear-scaling density functional theory (DFT), as recently implemented in ONETEP, a linear-scaling DFT package, and TOSCAM, a DMFT toolbox. This code can account for strongly correlate ...
2020
Via Diala is a proposal to rehabilitate and give new importance to a series of mineral springs around the town of Scuol in the Engadin. The different interventions are conceived in the continuity of the theoretical research Natural Design – cultivating an ...
2023
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A dinuclear metal-organic cage with four acrylate side chains was prepared by self-assembly. Precipitation polymerization of the cage with N-isopropylacrylamide yielded a thermoresponsive nanogel. The host properties of the cage were retained within the ge ...
2024
In this work, we performed electrochemical investigations of Fe-binding ligands in water samples collected in autumn 2011 along the Australian GEOTRACES southwestern Pacific section (GP13, between 153 degrees E and 170 degrees W longitude along the 30 degr ...
Aryl chlorides are among the most versatile synthetic precursors, and yet inexpensive and benign chlorination techniques to produce them are underdeveloped. We propose a process to generate aryl chlorides by chloro-group transfer from chlorophenol pollutan ...
In a recent study, a new procedure for Z-selective olefin synthesis by reductive coupling of alkyl iodides with terminal alkynes in the presence of iron salts is described. This transformation is representative of many newly developed synthetic routes thro ...
A water-soluble coordination cage was obtained by reaction of Pd(NO3)2 with a 1,3-di(pyridin-3-yl)benzene ligand featuring a short PEG chain. The cavity of the metal-organic cage contains one nitrate anion, which is readily replaced by chloride. The appare ...
We have recently reported a series of half-sandwich ruthenium(ii) complexes with curcuminoid ligands showing excellent cytotoxic activities (particularly ionic derivatives containing PTA (PTA = 1,3,5-triaza-7-phosphaadamantane). In the present study, new m ...
The Fenton reaction is an effective advanced oxidation process occurring in nature and applied in engineering processes toward the degradation of harmful substances, including contaminants of emerging concern. The traditional Fenton application can be rema ...
ELSEVIER2020
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Ye'climitc (Ca4Al6O12SO4 or C(4)A(3)(S) over bar) is the main hydraulic mineral present in calcium sulfoaluminate cement (CSA). The hydration of ye'elimite is responsible for the early age cement properties. We identify 5 stages in the hydration of neat st ...
