Local Effects in the X-ray Absorption Spectrum of Salt Water
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The dynamics of Hb I (HbI) from the clam Lucina pectinata, from wild-type sperm whale (SW) myoglobin, and from the L29F/H64Q/V68F triple mutant of SW, both unligated and bound to hydrogen sulfide (H2S), have been studied in mol. dynamics simulations. Featu ...
This thesis is concerned with supramolecular architectures assembled at metal surfaces. The investigations pursued two objectives. On the one hand, the focus was placed on the fabrication of low-dimensional surface-supported network structures by applying ...
The strong cationic Bronsted acids [H(OEt2)2][Al{OC(CF3)3}4] (1) and [H(THF)2][Al{OC(CF3)3}4] (2) were prepd. in up to 95% yield by reacting stoichiometric amts. of di-Et ether/THF solns. of Li[Al{OC(CF3)3}4] and HX (X = Cl, Br), removing the solvent, and ...
Mol. dynamics simulations at 298 K are used to study an aq. dissolved dye (eosin Y) adsorbed at the TiO2(1 1 0) surface to ext. static and dynamic information of solvation. Differences in the phys. behavior of the dye at the surface and in bulk H2O are com ...
Two nitrile-functionalized alkyltriflouroborate anion based complexes [(Ph3P)(2)N][CH3CH(BF3)CH2CN] and [K(18-crown-6)][CH3CH(BF3)CH2CN] were synthesized and characterized by spectroscopic methods and single X-ray diffraction analysis. In the former comple ...
The IR and Raman spectra and conformations of the ionic liquid 1-ethyl-3-methyl-1H-imidazolium tetrafluoroborate, [EMIM][BF4] (6), were analyzed within the framework of scaled quantum mechanics (SQM). It was shown that SQM successfully reproduced the spect ...
The structural and dynamical properties of the four a-helix bundle Due Ferri 1, which is a generic mimic of diiron proteins, have been explored using d. functional theory (DFT) based and hybrid quantum/classical mol. dynamics (QM/MM) simulations. Four quan ...
The solubility of hydrogen and the corresponding Henry coefficients for 11 ionic liquids have been determined in situ at 100 atm H-2 pressure and are much lower than expected; attempts to correlate the solubility of hydrogen in the ionic liquids with the r ...
As shown by detailed nucleus-independent chem. shift (NICS) analyses of the contributions of each MO, the very recently reported gas-phase all-metal Al4Li3- anion and its relatives (Kuznetsov, A.E.; Birch, K.A.; Boldyrev, A.I.; Li, X.; Zhai, A.I.; Wang, L. ...