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.
INTRODUCTION: Density functional theory (DFT) is a widely used method for calculating the electronic properties of materials. The method is based on the idea of approximating the many-electron wave ...
Density functional theory (DFT) is a cornerstone tool of modern physics, chemistry, and engineering used to explore the behavior of electrons. While essential in modeling systems with many electrons, ...
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 ...
The paper explores in detail the intricate relationship between the results of the quantum-chemical calculations and the approximations they rely upon. When chemists want (or need) to include some ...
Deep-Learning Paradigm Achieves Global Precision in Nuclear Charge Density PredictionsThe charge density distribution of an ...
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