Machine learning for electrocatalyst and photocatalyst design and discovery
Electrocatalysts and photocatalysts are key to a sustainable future, generating clean fuels,
reducing the impact of global warming, and providing solutions to environmental pollution …
reducing the impact of global warming, and providing solutions to environmental pollution …
[HTML][HTML] Combustion machine learning: Principles, progress and prospects
Progress in combustion science and engineering has led to the generation of large amounts
of data from large-scale simulations, high-resolution experiments, and sensors. This corpus …
of data from large-scale simulations, high-resolution experiments, and sensors. This corpus …
Combining machine learning and computational chemistry for predictive insights into chemical systems
Machine learning models are poised to make a transformative impact on chemical sciences
by dramatically accelerating computational algorithms and amplifying insights available from …
by dramatically accelerating computational algorithms and amplifying insights available from …
On the basicity of organic bases in different media
S Tshepelevitsh, A Kütt, M Lõkov… - European journal of …, 2019 - Wiley Online Library
The basicities of simple organic bases–aliphatic and aromatic amines, amidines,
phosphazenes, as well as saturated and unsaturated nitrogen heterocycles–are examined …
phosphazenes, as well as saturated and unsaturated nitrogen heterocycles–are examined …
Nonlinear optical materials for the smart filtering of optical radiation
D Dini, MJF Calvete, M Hanack - Chemical reviews, 2016 - ACS Publications
The control of luminous radiation has extremely important implications for modern and future
technologies as well as in medicine. In this Review, we detail chemical structures and their …
technologies as well as in medicine. In this Review, we detail chemical structures and their …
[HTML][HTML] Glass transition temperature from the chemical structure of conjugated polymers
The glass transition temperature (T g) is a key property that dictates the applicability of
conjugated polymers. The T g demarks the transition into a brittle glassy state, making its …
conjugated polymers. The T g demarks the transition into a brittle glassy state, making its …
Digital transformation in toxicology: improving communication and efficiency in risk assessment
Toxicology is undergoing a digital revolution, with mobile apps, sensors, artificial
intelligence (AI), and machine learning enabling better record-keeping, data analysis, and …
intelligence (AI), and machine learning enabling better record-keeping, data analysis, and …
Azole-based energetic salts
H Gao, JM Shreeve - Chemical reviews, 2011 - ACS Publications
Energetic materials include explosives, propellants, and pyrotechnics that are used for a
variety of military purposes and civilian applications. 1Ā3 An explosive is defined as a …
variety of military purposes and civilian applications. 1Ā3 An explosive is defined as a …
Chemistries and processes for the conversion of ethanol into middle-distillate fuels
NM Eagan, MD Kumbhalkar, JS Buchanan… - Nature Reviews …, 2019 - nature.com
Ethanol is presently the most common liquid fuel derived from biomass. One way of meeting
the growing demand for heavier middle-distillate fuels—diesel and jet fuels comprising …
the growing demand for heavier middle-distillate fuels—diesel and jet fuels comprising …
Predicting a Drug's Membrane Permeability: A Computational Model Validated With in Vitro Permeability Assay Data
BJ Bennion, NA Be, MW McNerney, V Lao… - The journal of …, 2017 - ACS Publications
Membrane permeability is a key property to consider during the drug design process, and
particularly vital when dealing with small molecules that have intracellular targets as their …
particularly vital when dealing with small molecules that have intracellular targets as their …