Chemical reactivity lies at the heart of understanding molecular transformations, and Conceptual Density Functional Theory (CDFT) provides a robust framework for quantifying and predicting such ...
Chemists use density functional theory (DFT) to accurately approximate the exact properties—like free energies—of molecules or materials in a reasonable amount of time. The method is widely used even ...
Density functional theory (DFT) is a widely used computational method for carrying out quantum calculations in chemistry, materials science, and biology research. Despite its enormous popularity and ...
At its core, DFT postulates that the ground-state energy of a quantum system is a functional of the electron density. This principle, known as the Hohenberg-Kohn theorem, simplifies the problem of ...
The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acsearthspacechem.5c00048. Experimental and DFT lattice parameters; Ca2/Ca1 ...
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 ...
This repository contains the density functional theory (DFT) based calculations done to model the Pt-decorated ZnO sensor to detect hydrogen gas. The manuscript is currently under review and is titled ...
Join us online in September 2020 for this virtual addition to our Faraday Discussion series. For over 100 years and 300 meetings, Faraday Discussions have been the forefront of physical chemistry.
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