The analytic gradient is derived for the frozen domain formulation of the fragment molecular orbital (FMO) method combined with the polarizable continuum model. The accuracy is tested in comparison to ...

Biochemical recognition processes mediated through π-stacking interactions are a potential target for rational drug synthesis. A combination of electrostatic, hydrophobic, solvation, charge-transfer, ...

In modern devices, such as phone screens or advanced sensors, light is often generated by pairs of organic molecules, where one molecule, known as the donor, transmits electrons, and the other, ...

Syllabus: The NTA has put the official JEE Main 2026 Syllabus online on their website: jeemain.nta.nic.in. If you're planning to take the JEE Main 2026 exam, you can find the full syllabus there. It ...

🚀 The feature, motivation and pitch The paper of #7919 that convert each molecule encoded by SMILES string into a graph in experiment, but I didn't find example in examples folder, there are only ...