Results 61 to 70 of about 202,648 (320)
Ni-dispersed fullerenes: Hydrogen storage and desorption properties [PDF]
, 2006 Our study shows that the H2 storage media using Ni-dispersed fullerenes could be viable alternatives to reversible hydrogen storage. It is demonstrated that a single Ni coated on the fullerene surface can store up to three H2 molecules.
Goddard, William A., III +3 more
core +1 more source
Advanced Engineering Materials, EarlyView.Freeze‐drying of layered silicate is the key to get coatings with superior gas barrier. Freeze‐drying of layered silicates modified with dodecylamine (DDA) is a highly effective technique for the preparation of barrier pigments that significantly mitigate the permeation of oxygen, water vapor, and hydrogen through polymer films containing these ...
Joshua Lommes +4 more
wiley +1 more source
H/D Isotope Effects in Hydrogen Bonded Systems
Molecules, 2013 An extremely strong H/D isotope effect observed in hydrogen bonded A-H…B systems is connected with a reach diversity of the potential shape for the proton/deuteron motion.
Aleksander Filarowski +2 more
doaj +1 more source
Hydroxylation Structure and Proton Transfer Reactivity at the Zinc Oxide-Water Interface [PDF]
, 2011 The hydroxylation structural features of the first adsorption layer and its connection to proton transfer reactivity have been studied for the ZnO-liquid water interface at room temperature. Molecular dynamics simulations employing the ReaxFF forcefield
Goddard, William A., III +4 more
core
Advanced Engineering Materials, EarlyView.The release of foulers from protective marine coatings is determined by several interrelated material properties, including the strength of Young's modulus, the flexibility of chain segments, the surface free energy, and the magnitude of hydrodynamic stress.
Johann C. Schaal +2 more
wiley +1 more source
Structures of Trypanosoma brucei methionyl-tRNA synthetase with urea-based inhibitors provide guidance for drug design against sleeping sickness. [PDF]
PLoS Neglected Tropical Diseases, 2014 Methionyl-tRNA synthetase of Trypanosoma brucei (TbMetRS) is an important target in the development of new antitrypanosomal drugs. The enzyme is essential, highly flexible and displaying a large degree of changes in protein domains and binding pockets in
Cho Yeow Koh +12 more
doaj +1 more source
Advanced Engineering Materials, EarlyView.This article provides an overview of recent advancements in bulk processing of rare‐earth‐free hard magnetic materials. It also addresses related simulation approaches at different scales. The research on rare‐earth‐free magnetic materials has increased significantly in recent years, driven by supply chain issues, environmental and social concerns, and
Daniel Scheiber, Andrea Bachmaier
wiley +1 more source
Potential Energy Surface for H_2 Dissociation over Pd(100)
, 1995 The potential energy surface (PES) of dissociative adsorption of H_2 on Pd(100) is investigated using density functional theory and the full-potential linear augmented plane wave (FP-LAPW) method. Several dissociation pathways are identified which have a
A. Gross +37 more
core +1 more source
Analysis of the conformational profiles of fenamates shows route towards novel, higher accuracy, force-fields for pharmaceuticals [PDF]
, 2015 In traditional molecular mechanics force fields, intramolecular non-bonded interactions are modelled as intermolecular interactions, and the form of the torsion potential is based on the conformational profiles of small organic molecules.
Galek, P, Price, SL, Uzoh, OG
core +1 more source
Advanced Functional Materials, EarlyView.In this study, the interplay of dipolar dynamics and ionic charge transport in MOF compounds is investigated. Synthesizing the novel structure CFA‐25 with integrated freely rotating dipolar groups, local and macroscopic effects, including interactions with Cs cations are explored.
Ralph Freund +6 more
wiley +1 more source