Covalent bonds found in alpha plutonium clarify its unusual atomic structure

Plutonium has captured the attention of scientists since its discovery in the early 1940s. This enigmatic element has an ...
AZoM on MSN

Advanced Techniques Illuminate Atomic Structure of α-Pu

Plutonium has captured the attention of scientists since its discovery in the early 1940s. This enigmatic element has an ...
C&EN

Exact Static Linear Response of Excited States from Ensemble Density Functional Theory

Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to ...
Nanowerk

Quantum shortcut sharpens molecular modeling with density functional theory

Scientists use quantum many-body data and machine learning to boost density functional theory accuracy for chemistry and materials science. (Nanowerk News) A new trick for modeling molecules with ...
C&EN

Machine learning helps density functional theory model molecules accurately

Trained on quantum data, a new model makes computations more accurate while keeping computer costs low ...
IEEE

Building Accurate Exchange-Correlation Functional for Density Functional Theory Through Data Analytics and Optimization

Abstract: Density functional theory (DFT) forms the foundation for computing the electronic structure of many-electron systems through the Kohn-Sham (KS) equations, with electron density $\mathbf ...
Hosted on MSN

New approach improves accuracy of quantum chemistry simulations using machine learning

A new trick for modeling molecules with quantum accuracy takes a step toward revealing the equation at the center of a popular simulation approach, which is used in fundamental chemistry and materials ...
AlphaGalileo

Ultrasmall palladium nanoparticles supported on zirconium phosphate for electrochemical CO2 reduction to ethanol

This discovery paves the way for more cost-effective and efficient catalysts that could significantly lower the barriers to ...
C&EN

Density Functional Theory-Guided Molecular Level Design of Biomaterials for Efficient, Cost-effective, and Sustainable Adsorption of Hexavalent Chromium from Wastewater

Nuclear Power Institute of China, Chengdu, Sichuan 610065, P.R. China Sichuan Engineering Laboratory for Nuclear Facilities Decommissioning and Radwaste Management, Chengdu, Sichuan 610041, P.R. China ...
Royal Society of Chemistry

High-entropy alloy nanostructures: from theory to application Faraday Discussion

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BMJ Open

Modified Mediterranean diet effects on Parkinson’s disease (MED-PARK): a single-centre randomised controlled trial protocol

Introduction Only symptomatic treatments are available for patients with Parkinson’s disease (PD), the second most common chronic neurodegenerative disease worldwide, and it is therefore imperative to ...
JSTOR Daily

Social Identity Theory and the Organization

The Academy of Management Review, Vol. 14, No. 1 (Jan., 1989), pp. 20-39 (20 pages) It is argued that (a) social identification is a perception of oneness with a group of persons; (b) social ...