Journal Article10.1016/J.JCIS.2013.11.055
Estimation of electron transfer properties of ferrocenyl-dicholesteryl-peptide in liquid and gel.
8
TL;DR: Investigation of the conformations of ferrocenyl-dicholesteryl N-formamidoformamide molecules in solvents of methanol and 1-propanol showed that Fc-LS2 formed a gel with 1- Propanol but not with meethanol, and the QM results indicate that the amino acid linkages contribute to improved charge-transport properties.
read more
About: This article is published in Journal of Colloid and Interface Science. The article was published on 01 Mar 2014. The article focuses on the topics: Electron transfer & Methanol.
read more
Chat with Paper
AI Agents for this Paper
Find similar papers on Google Scholar, PubMed and Arxiv
Write a critical review of this paper
Analyze citations of this paper to find unaddressed research gaps
Citations
Effect of Side Chain Length on Polycarboxylate Superplasticizer in Aqueous Solution: A Computational Study.
TL;DR: Simulation results indicate that water molecules were trapped by the PCE molecules, reducing the diffusion properties, and understanding of the performance of superplasticizers in cement systems is facilitated.
18
Molecular dynamics simulation of wave-absorbing materials based on polysiloxane
TL;DR: In this article, the molecular motions of a wave absorbing composite consisting of core/shell Fe-clusters/Al2O3 doped into a dimethyl-siloxane methyl vinyl polymer were investigated, and various correlation functions showed resonant modes with frequencies of 15 GHz arising from tumbling of Fe clusters and large-amplitude synchronized torsion of polymer chains.
9
Molecular dynamics simulation to investigate anhydrous phosphoric acid-doped polybenzimidazole
TL;DR: In this paper, a molecular dynamics simulation based on a condensed-phase optimised molecular potentials for atomistic simulation studies force field model to investigate an anhydrous system of phosphoric acid-doped polybenzimidazole (poly[2,2′-(m-phenylene)-5,5′-bibenzimidaxole], PBI).
9
Computer simulation for the study of the liquid chromatographic separation of explosive molecules.
TL;DR: The application of high performance liquid chromatography to separate explosive chemicals was investigated by molecular dynamics simulations and results showed that the different species of explosive ingredients were separated successfully in the solutions, which were consistent with the experimental analysis of HPLC spectra.
4
Computational Investigation into the Interactions of Traditional Chinese Medicine Molecules of WenQingYin with GluR2
TL;DR: The combined results of the docking and molecular dynamics simulations provide insight into the interaction between these traditional Chinese medicine molecules and proteins.
4
References
•Book
Computer Simulation of Liquids
Michael P. Allen,D. J. Tildesley +1 more
- 11 Feb 1988
TL;DR: In this paper, the gear predictor -corrector is used to calculate forces and torques in a non-equilibrium molecular dynamics simulation using Monte Carlo methods. But it is not suitable for the gear prediction problem.
22.7K
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
TL;DR: In this article, the Universal force field (UFF) is described, where the force field parameters are estimated using general rules based only on the element, its hybridization, and its connectivity.
9.5K
Nanostructured materials for advanced energy conversion and storage devices
Antonino S. Aricò,Peter G. Bruce,Bruno Scrosati,Jean-Marie Tarascon,Jean-Marie Tarascon,Walter van Schalkwijk +5 more
TL;DR: This review describes some recent developments in the discovery of nanoelectrolytes and nanoeLECTrodes for lithium batteries, fuel cells and supercapacitors and the advantages and disadvantages of the nanoscale in materials design for such devices.
8.7K
Optimization of parameters for semiempirical methods V: modification of NDDO approximations and application to 70 elements.
TL;DR: Modifications that have been made to the NDDO core-core interaction term and to the method of parameter optimization have resulted in a more complete parameter optimization, called PM6, which has, in turn, allowed 70 elements to be parameterized.
Structure and Dynamics of the TIP3P, SPC, and SPC/E Water Models at 298 K
Pekka Mark and,Lennart Nilsson +1 more
TL;DR: In this paper, the effects of velocity rescaling on the self-diffusion coefficient D and radial distribution functions, gOO, gOH, and gHH for all five water models were determined and compared to experimental data.
3.3K