Results 81 to 90 of about 24,900 (287)
MOFs and COFs in Electronics: Bridging the Gap between Intrinsic Properties and Measured Performance
Advanced Functional Materials, EarlyView.Metal‐organic frameworks (MOFs) and covalent organic frameworks (COFs) hold promise for advanced electronics. However, discrepancies in reported electrical conductivities highlight the importance of measurement methodologies. This review explores intrinsic charge transport mechanisms and extrinsic factors influencing performance, and critically ...
Jonas F. Pöhls, R. Thomas Weitz
wiley +1 more source
Band gap prediction for large organic crystal structures with machine learning
, 2019 Machine-learning models are capable of capturing the structure-property relationship from a dataset of computationally demanding ab initio calculations.
Balatsky, Alexander V. +3 more
core +1 more source
Chemical Data Collections, 2021 The following research assesses the capability of machine learning in predicting maximum emission wavelengths of organic compounds. The predictions are based on molecular descriptors and fingerprints widely applied in cheminformatics. In an effort to further improve accuracy, developed machine learning models were enriched with quantum mechanics ...
openaire +1 more source
Advanced Functional Materials, EarlyView.This review systematically highlights the latest achievements in mixed‐valence states relevant to hydrogen and oxygen evolution reactions, providing essential insights into future directions and methods for large‐scale practical implementation. This critical review is expected to provide an overview of recent advancements in diverse valence‐state metal
Jitendra N. Tiwari +4 more
wiley +1 more source
Future Journal of Pharmaceutical SciencesBackground Ebola virus (EBOV) causes severe hemorrhagic fever outbreaks with high mortality rates, and currently there are no approved antiviral drugs.
Gabriel Christian de Farias Morais +9 more
doaj +1 more source
Advanced Functional Materials, EarlyView.DNA strands are employed both as dynamic linkers and nanoscale templates for the integration of Ag2S nanoparticles on MoS2, which in turn imparted photothermal responsiveness; this feature permits the selective cargo (fluorophore, quantum dots or an enzyme) release from the MoS2 surface in response to local heat induced by light irradiation.
Kai Chen +3 more
wiley +1 more source
Multi-scale computational analysis of Melanin’s therapeutic potential in skin cancer
Scientific ReportsMelanin is a complex biological pigment found in various living organisms. The primary function of melanin is to absorb and dissipate ultraviolet (UV) radiation, protecting against the harmful effects of sunlight.
Shilpa Valiyaparambil +5 more
doaj +1 more source
Spherical harmonics coeffcients for ligand-based virtual screening of cyclooxygenase inhibitors [PDF]
, 2011 Background: Molecular descriptors are essential for many applications in computational chemistry, such as ligand-based similarity searching. Spherical harmonics have previously been suggested as comprehensive descriptors of molecular structure and ...
Angioni, Carlo Federico +7 more
core
Metadynamics for Training Neural Network Model Chemistries: a Competitive Assessment
, 2017 Neural network (NN) model chemistries (MCs) promise to facilitate the accurate exploration of chemical space and simulation of large reactive systems. One important path to improving these models is to add layers of physical detail, especially long-range
Herr, John E. +4 more
core +1 more source
Slight Truncation Changes in Iron Oxide Nanocubes Strongly Affect Their Magnetic Properties
Advanced Functional Materials, EarlyView.Subtle variations in nanoparticle morphology can lead to significant changes in functional properties. An automated shape‐fitting method captures minor differences in corner truncation between iron oxide nanocubes of similar sizes synthesized under identical conditions, revealing pronounced disparities in their magnetic and hyperthermia behavior ...
Kingsley Poon +7 more
wiley +1 more source