Results 71 to 80 of about 196,444 (313)
, 2017 The effects of hole injection in amorphous-IGZO is analyzed by means of first-principles calculations. The injection of holes in the valence band tail states leads to their capture as a polaron, with high self-trapping energies (from 0.44 to 1.15 eV ...
A. de Jamblinne de Meux +4 more
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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
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Advanced Engineering Materials, EarlyView.Molecular dynamics simulations are advancing the study of ribonucleic acid (RNA) and RNA‐conjugated molecules. These developments include improvements in force fields, long‐timescale dynamics, and coarse‐grained models, addressing limitations and refining methods.
Kanchan Yadav, Iksoo Jang, Jong Bum Lee
wiley +1 more source
Predicting Skin Permeability by means of Computational Approaches : Reliability and Caveats in Pharmaceutical Studies [PDF]
, 2019 © 2019 American Chemical Society.The skin is the main barrier between the internal body environment and the external one. The characteristics of this barrier and its properties are able to modify and affect drug delivery and chemical toxicity parameters.
Almerico, Anna Maria +5 more
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Graphene–Catechol Dental Sealant: Antibacterial and Mechanical Evaluation
Advanced Engineering Materials, EarlyView.This study presents dental sealants made with graphene and L‐DOPA‐modified graphene. L‐DOPA enhances graphene dispersion, improving sealant properties. The material shows antibacterial activity against S. mutans and L. casei, along with high strength and elasticity.
Renata Pereira +6 more
wiley +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
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Ligand Lone-Pair Influence on Hydrocarbon C-H Activation: A Computational Perspective [PDF]
, 2010 Mid to late transition metal complexes that break hydrocarbon C-H bonds by transferring the hydrogen to a heteroatom ligand while forming a metal-alkyl bond offer a promising strategy for C-H activation.
Cundari, Thomas R. +4 more
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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
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
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Insights into enzymatic halogenation from computational studies [PDF]
, 2014 The halogenases are a group of enzymes that have only come to the fore over the last 10 years thanks to the discovery and characterization of several novel representatives.
Senn, Hans M.
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