First-principles calculations are computational techniques that determine the properties of materials or molecular systems directly from fundamental physical laws, typically quantum mechanics, without relying on empirical parameters fitted to experiments. Most implementations are based on electronic-structure methods such as density functional theory (DFT) or, less commonly, wavefunction-based approaches (e.g., coupled cluster, configuration interaction) to solve or approximate the many-body Schrödinger equation. They are used to predict structural, electronic, magnetic, vibrational, and thermodynamic properties, to explore potential energy surfaces, and to model processes such as chemical reactions, phase transitions, and transport at the atomic scale with controlled, systematically improvable approximations.
Due to their high porosity, metal-organic frameworks (MOFs) are regarded as promising materials for innovative applications, which is why the Nobel Prize in Chemistry was awarded in 2025 for their discovery. They are used, ...
Nanophysics
Jul 2, 2026
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Carbon quantum dots (CQDs) are tiny carbon-based nanomaterials that have attracted increasing attention as environmentally friendly alternatives to conventional heavy-metal quantum dots. They are lightweight, photostable ...
Nanophysics
Jun 26, 2026
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Researchers at European XFEL, Helmholtz-Zentrum Dresden-Rossendorf (HZDR), Rostock University and other collaborating institutions have used high-precision experiments to demonstrate that the most widely used models for the ...
Plasma Physics
Jun 22, 2026
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As the global semiconductor industry enters the so-called 2-nanometer process era, the actual size of transistors—the core components of semiconductor chips—still remains above 10 nm. How much smaller, then, can transistors ...
Nanophysics
Jun 15, 2026
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An international collaborative research group has developed a new computational method to visualize the electronic states of aperiodic nanomaterials as band structures through first-principles calculations on finite-sized ...
Nanomaterials
Jun 10, 2026
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Researchers at Clarkson University are advancing the use of artificial intelligence and computational physics to accelerate discovery of next-generation materials for quantum technologies, optoelectronics, and renewable energy ...
Nanophysics
May 19, 2026
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Malignant tumor treatment remains a major challenge due to the limited precision and significant side effects. Copper-based single-atom nanozymes have shown promise for tumor microenvironment-responsive precision therapy, ...
Bio & Medicine
Apr 29, 2026
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The search for next-generation electronic materials often starts with studying the Fermi surface, which serves as a map of a material's electronic structure. Its shape varies with crystal structure, composition, and electronic ...
Condensed Matter
Apr 27, 2026
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Composed of five or more elements in nearly equal amounts, high-entropy alloys (HEAs) have emerged as promising catalysts due to their compositionally complex surfaces that can accelerate chemical reactions. Until now, scientists ...
Nanomaterials
Apr 20, 2026
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Using a tool to solve a protein's structure, for most researchers in the world of structural biology and computational chemistry, is not unlike using the Rosetta Stone to unlock the secrets of ancient Egyptian texts. Once ...
Biotechnology
Mar 10, 2026
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