C&EN

A Classical Density Functional Theory for Predicting Energy and Orientation Properties of Chain-Like Molecules on Structured Interfaces

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 ...
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 ...
IEEE

Spatial Geometry Theory-Based Algorithm for Accurate Positioning With Single Vision Beacon

Abstract: Quick response (QR) code is one of the most popular beacons for indoor positioning. Existing QR code-based algorithms typically require several QR codes for precise positioning, which may ...
C&EN

Multiconfiguration Pair-Density Functional Theory with Quantum Embedding Predicts Correct CO Adsorption Sites on Copper Facets

The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpclett.5c02404. Optimized four-layer Cu slabs; absolute electronic ...