Research focuses on safe alternatives to lead for solar energy.
― 4 min read
Latest Articles for Density Functional Theory
Exploring geometrical perspectives on density functional theory in spin-lattice models.
― 4 min read
Research introduces a self-interaction potential to enhance Density Functional Theory predictions.
― 6 min read
LibRPA streamlines energy calculations in materials science for large systems.
― 5 min read
A new approach uses machine learning to predict properties of complex alloys.
― 5 min read
This study delves into the unique electronic features of Ta NiSe at low temperatures.
― 6 min read
MXenes showcase unique properties that could revolutionize energy storage and electronics.
― 6 min read
This article discusses using machine learning to speed up DFT calculations in materials science.
― 5 min read
Recent advancements in studying warm dense matter using Bohm SPH show promising results.
― 5 min read
Exploring the potential of nitrogen-vacancy centers for quantum technology applications.
― 5 min read
A new model, XPaiNN, enhances predictions in quantum chemistry using machine learning approaches.
― 7 min read
mBLOR functional enhances Density Functional Theory for better material predictions.
― 6 min read
New database enhances predictions of molecular properties in various environments.
― 5 min read
This article discusses how electron energies affect chemical reactions and material properties.
― 6 min read
High-entropy alloys show potential for efficient catalysts in clean energy applications.
― 5 min read
This study reveals unique thermal behavior of ZrW2O8 and its phonon modes.
― 5 min read
New methods enhance the prediction of melting temperature for material development.
― 5 min read
Research examines magnetic properties and electron interactions in polyacetylene.
― 6 min read
Examining the accuracy of melting temperature calculations from simulations.
― 6 min read
This study enhances Density Functional Theory using new models for hard-sphere fluids.
― 7 min read
This study connects quantum thermodynamics and density functional theory to explore energy dynamics.
― 6 min read
Research enhances potential calculation methods for material properties.
― 5 min read
Introducing MC-srPDFT to tackle challenges in quantum chemistry.
― 5 min read
Research reveals crucial details about defects in phosphorene affecting electronic applications.
― 5 min read
A look into the latest developments in QEDFT and its implications.
― 6 min read
New models enhance prediction of material properties through atomic arrangements.
― 6 min read
AUGUR simplifies finding optimal spots for molecular attachment using advanced techniques.
― 5 min read
Research highlights the tunable properties of MAPb(I Br) for solar energy applications.
― 5 min read
A look into atomic cluster expansion and its role in materials science.
― 8 min read
Exploring new methods to analyze complex materials using Density Functional Theory.
― 6 min read
A new method streamlines material calculations for better and faster results.
― 5 min read
Researchers find new ways to improve CsSnI for solar energy applications.
― 6 min read
A new method improves understanding of electron-phonon interactions in complex materials.
― 5 min read
New method speeds up simulations of tiny electronic devices.
― 5 min read
A look into the tools used to study atomic behavior.
― 10 min read
Explore how Curie temperature influences alloy behavior in technology and materials.
― 7 min read
Discover the unique properties and potential of altermagnets in modern technology.
― 7 min read
How laser heating changes glass's infrared light emission.
― 5 min read
Discover the unique behavior of topological insulators and band inversion.
― 6 min read
Scientists aim to turn CO2 into methanol using innovative catalyst discovery techniques.
― 6 min read