Molecular polarity and intermolecular forces explain why substances dissolve, boil, or stick together the way they do. From the shape of a molecule to the pull of its atoms, polarity determines ...

Quantum chemistry uses quantum mechanics for the first-principle exploration of chemical systems. In principle, all chemical phenomena can be studied by solving the Schrödinger equation, the ...

Researchers from BIFOLD and Google DeepMind have developed MD-ET, a transformer-based molecular dynamics model that omits traditional physics constraints like energy conservation and equivariance.

Distance geometry is an essential field in computational mathematics and structural biology, providing the theoretical foundation and practical algorithms required to reconstruct the three‐dimensional ...

Excited state dynamics are essential for understanding fluorescence properties in molecules, impacting their application in technologies. Recent research explores how molecular structure and geometry ...