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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 ...


Destabilization of Thiolated Gold Clusters for the Growth of Single‐Crystalline Gold Nanoparticles and Their Self‐Assembly for SERS Detection

21-11-2014 | Guijian Guan, Michelle Low, Shuhua Liu, Yongqing Cai, Shuangyuan Zhang, Dongsheng Geng, Cui Liu, Zhongping Zhang, Yu ..., Particle & Particle Systems Characterization, 2014

Thiolate‐protected gold nanoclusters with high chemical stability are exploited extensively for fundamental research and utility in chosen applications. Here for the first time, the controlled destabilization of extraordinarily stable thiolated gold clusters for the growth of single‐crystalline ...


The Influence of Two‐Dimensional Organization on Peptide Conformation

21-11-2014 | Simon J. White, Steven D. Johnson, Mark A. Sellick, Agnieszka Bronowska, Peter G. Stockley, Christoph Wälti, Angewandte Chemie International Edition, 2014

Abstract Molecular crowding plays a significant role in regulating molecular conformation in cellular environments. It is also likely to be important wherever high molecular densities are required, for example in surface‐phase studies, in which molecular densities generally far exceed those ...


Fluorescence Enhancement of Covalently Linked 1‐Cyano‐1,2‐Diphenylethene Chromophores with Naphthalene‐1,8‐diyl Linker Units: Analysis Based on Kinetic Constants

20-11-2014 | Takashi Hirose, Yohei Tsunoi, Yuya Fujimori, Kenji Matsuda, Chemistry - A European Journal, 2014

Abstract The fluorescence enhancement effect of covalently fixed fluorescent chromophores has been investigated by means of kinetic analysis of decay rate constants and theoretical calculations. Derivatives of 1‐cyano‐1,2‐diphenylethene dimer have a distorted cyclic structure when both ends ...


Detection of nano‐structured particles with organic electrochemical transistors

20-11-2014 | Agostino Romeo, Giuseppe Tarabella, Pasquale D'Angelo, Nicola Coppedè, Francesca Rossi, Roberto Mosca, Salvatore Ian ..., physica status solidi (c), 2014

Abstract Recently big efforts have been addressed to the development of techniques for sensing and characterization of nanoparticles (NPs), especially in aqueous environment, due to their possible harmfulness related to their nanometric size. In this work we describe a real time detection of ...


FeO0.7F1.3/C Nanocomposite as a High‐Capacity Cathode Material for Sodium‐Ion Batteries

20-11-2014 | Yong‐Ning Zhou, Mahsa Sina, Nathalie Pereira, Xiqian Yu, Glenn G. Amatucci, Xiao‐Qing Yang, Frederic Cosandey, Kyung ..., Advanced Functional Materials, 2014

Searching high capacity cathode materials is one of the most important fields of the research and development of sodium‐ion batteries (SIBs). Here, we report a FeO0.7F1.3/C nanocomposite synthesized via a solution process as a new cathode material for SIBs. This material exhibits a high initial ...


Molecular Dynamics Simulations of Hyperbranched PAMAM Vicsek Fractals

19-11-2014 | Florian Fürstenberg, Andrey A. Gurtovenko, Maxim Dolgushev, Alexander Blumen, Macromolecular Theory and Simulations, 2014

Within the broad class of hyperbranched polymers, highly symmetrical objects (such as dendrimers and Vicsek fractals) are of special theoretical interest. Here we study, using the MARTINI force‐field, polyamidoamine Vicsek fractals (PVF) in silico, focusing on their structure and dynamics in ...


Impacts of Ionic Strength on Three-Dimensional Nanoparticle Aggregate Structure and Consequences for Environmental Transport and Deposition

19-11-2014 | Benjamin A. Legg; Mengqiang Zhu; Luis R. Comolli; Benjamin Gilbert; Jillian F. Banfield, Environmental Science & Technology, 2014

The transport of nanoparticles through aqueous systems is a complex process with important environmental policy ramifications. Ferrihydrite nanoparticles commonly form aggregates, with structures that depend upon solution chemistry. The impact of aggregation state on transport and deposition is ...


Entropy, Vol. 16, Pages 6006-6032: Entropy Generation through a Deterministic Boundary-Layer Structure in Warm Dense Plasma

17-11-2014 | Isaacson, LaVar King, Entropy, 2014

The computational prediction of nonlinear interactive instabilities in three-dimensional boundary layers is obtained for a warm dense plasma boundary layer environment. The method is applied to the Richtmyer–Meshkov flow over the rippled surface of a laser-driven warm dense plasma experiment. ...


Accelerating the Design of Solar Thermal Fuel Materials through High Throughput Simulations

17-11-2014 | Yun Liu; Jeffrey C. Grossman, Nano Letters, 2014

Solar thermal fuels (STF) store the energy of sunlight, which can then be released later in the form of heat, offering an emission-free and renewable solution for both solar energy conversion and storage. However, this approach is currently limited by the lack of low-cost materials with high ...


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