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Uranyl extraction by N,N-dialkylamide ligands studied using static and dynamic DFT simulations

26-11-2014 | Nicolas Sieffert; Georges Wipff, Dalton Transactions, 2014

We report DFT static and dynamic studies on uranyl complexes [UO2(NO3)x(H2O)yLz]2−x involved in the uranyl extraction from water to an “oil” phase (hexane) by an amide ligand L (N,N-dimethylacetamide). Static DFT results “in solution” (continuum SMD models for water and hexane) predict that the ...


Representing the potential-energy surface of protonated water clusters by high-dimensional neural network potentials

25-11-2014 | Suresh Kondati Natarajan; Tobias Morawietz; Jörg Behler, Physical Chemistry Chemical Physics, 2014

Investigating the properties of protons in water is essential for understanding many chemical processes in aqueous solution. While important insights can in principle be gained by accurate and well-established methods like ab initio molecular dynamics simulations, the computational costs of these ...


Highly Porous Materials as Tunable Electrocatalysts for the Hydrogen and Oxygen Evolution Reaction

22-11-2014 | Marc Ledendecker, Guylhaine Clavel, Markus Antonietti, Menny Shalom, Advanced Functional Materials, 2014

The facile preparation of highly porous, manganese doped, sponge‐like nickel materials by salt melt synthesis embedded into nitrogen doped carbon for electrocatalytic applications is shown. The incorporation of manganese into the porous structure enhances the nickel catalyst's activity for the ...


A Computational Study of Vicinal Fluorination in 2,3‐Difluorobutane: Implications for Conformational Control in Alkane Chains

21-11-2014 | Stephen J. Fox, Stephanie Gourdain, Anton Coulthurst, Claire Fox, Ilya Kuprov, Jonathan W. Essex, Chris‐Kriton Skyla ..., Chemistry - A European Journal, 2014

Abstract A comprehensive conformational analysis of both 2,3‐difluorobutane diastereomers is presented based on density functional theory calculations in vacuum and in solution, as well as NMR experiments in solution. While for 1,2‐difluoroethane the fluorine gauche effect is clearly the ...


Water Freezing as a Regiocontrol Element in the Multicomponent Assembly of Cyclic Enones

21-11-2014 | Raquel De la Campa, Josefa Flórez, Chemistry - A European Journal, 2014

Abstract Regioselective synthesis of dialkoxy 2‐cyclopentenones and 2‐cyclohexenones with novel substitution patterns has been accomplished by the one‐pot combination of three simple starting materials (chromium carbene complex, Weinreb acetamide lithium enolate and 1‐alkoxyallenyllithium) ...


An ab initio molecular dynamics study of the hydrogen bonded structure, dynamics and vibrational spectral diffusion of water in the ion hydration shell of a superoxide ion

21-11-2014 | Author(s): Jyoti Roy Choudhuri , Amalendu Chandra, Chemical Physics, 2014

Publication date: 5 December 2014 Source:Chemical Physics, Volume 445 Author(s): Jyoti Roy Choudhuri , Amalendu Chandra We present a first principles simulation study of vibrational spectral diffusion and hydrogen bond dynamics in aqueous solution of a superoxide ion. It is found that the ...


Facile Dispersion and Control of Internal Structure in Lyotropic Liquid Crystalline Particles by Auxiliary Solvent Evaporation

21-11-2014 | Isabelle Martiel; Laurent Sagalowicz; Stephan Handschin; Raffaele Mezzenga, Langmuir, 2014

Submicron sized, structured lyotropic liquid crystalline (LLC) particles, so-called hexosomes and cubosomes, are generally obtained by high energy input dispersion methods, notably ultrasonication and high-pressure emulsification. We present a method to obtain dispersions of such LLC particles ...


Efficient Handling of Gaussian Charge Distributions: An Application to Polarizable Molecular Models

21-11-2014 | Péter T. Kiss; Marcello Sega; András Baranyai, Journal of Chemical Theory and Computation, 2014

We present a mesh-based Ewald summation method that is suitable for the calculation of the electrostatic interaction between Gaussian charge distributions, instead of point charges. As an application, we implemented the method in the Gromacs simulation package and tested it with a polarizable ...


Extractive Batch Fermentation with CO2 Stripping for Ethanol Production in a Bubble Column Bioreactor: Experimental and Modeling

21-11-2014 | Jorge L. S. Sonego; Diego A. Lemos; Guilherme Y. Rodriguez; Antonio J. G. Cruz; Alberto C. Badino, Energy & Fuels, 2014

In alcoholic fermentation processes, ethanol is the main component that is toxic to yeast because it acts as a noncompetitive inhibitor of metabolism. One way of overcoming the inhibition effect on yeast is to extract the ethanol from the broth during the fermentation. The present work evaluates ...


Motion‐Based, High‐Yielding, and Fast Separation of Different Charged Organics in Water

21-11-2014 | Mingjun Xuan, Xiankun Lin, Jingxin Shao, Luru Dai, Qiang He, ChemPhysChem, 2014

Abstract We report a self‐propelled Janus silica micromotor as a motion‐based analytical method for achieving fast target separation of polyelectrolyte microcapsules, enriching different charged organics with low molecular weights in water. The self‐propelled Janus silica micromotor ...


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