Atomistic simulation of bio-relevant ionic and organic species interacting with rutile - Towards the understanding of apatite formation
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We present mechanistic studies aimed at improving the understanding of the product ion formation rules in electron capture dissociation (ECD) of peptides and proteins in Fourier transform ion cyclotron resonance mass spectrometry. In particular, we attempt ...
Humic substances (HS) play an important role in the reactivity and transport of colloids in natural environments. In particular, the presence of fulvic acids (FA) in natural waters modifies the interactions between inorg. particles and biopolymers and make ...
The development of new high performance, ultra-thin organic coatings requires a strategy that has to consider a large number of surface treatment variables such as binding moieties, substrate, and adsorption conditions (e.g. temperature, solvent, concentra ...
NH3 adsorption and dissociation on gallium-rich GaAs(0 0 1)-4 x 2 surface have been investigated using hybrid density functional theory. NH3 is found to adsorb molecularly onto GaAs(0 0 1)-4 x 2 via formation of a dative bond with an adsorption energy of 2 ...
The effect of sorption and coprecipitation of Fe(II) with calcite on the kinetics of Fe(II) oxidation was investigated. The interaction of Fe(II) with calcite was studied experimentally in the absence and presence of oxygen. The sorption of Fe(II) on calci ...
This study presents a new method, Köhler Theory Analysis (KTA), to infer the molar volume and solubility of organic aerosol constituents. The method is based on measurements of surface tension, chemical composition, and CCN activity coupled with Köhler the ...
Upon submonolayer deposition of Azure A molecules onto reconstructed Au(1 1 1), two-dimensional quasi-rectangular islands are observed by low-temperature scanning tunneling microscopy. Strikingly, the 22 x root 3 reconstruction with alternating hexagonal c ...
We report on the acid ethylenedithiotetrathiafulvaleneamidoglycine (EDT-TTF-CO-NH-CH2-CO2H; 1; EDT-TTF=ethylenedithiotetrathiafulvalene) and the 1:1 adduct [(EDT-TTF)(center dot+) -CO-NH-CH2-(CO2H)(-)][(EDT-TTF)-CO-NH-CH2-(CO2H)]center dot CH3OH (2), a new ...
The adsorption of benzoic acid and its OH-substituted derivatives, namely, salicylic acid (SA) and parasalicylic acid on various NaCl surfaces has been investigated by density-functional theory with hybrid exchange-correlation functional. The ideal NaCl (1 ...