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 ...

This study investigates the effectiveness of Virtual Reality (VR) as a teaching tool for molecular geometry in engineering education, comparing it with traditional methods and physical 3D models.

A quiet, glowing gas cloud has been hiding in plain sight not far from Earth. For decades, astronomers have predicted that some of the galaxy’s molecular gas — the fuel for star birth — might be ...

The researchers designed DNA-based molecular cages that readily bound to all the RNA in the cells. These molecular cages can open when exposed to light, allowing for further chemical labeling.

For the CL-20/TNT co-crystal, the moduli can be reduced by adding a small amount of the polymer binders but the ductility can be prolonged only by F 2311 2 3 1 1 and F 2314 2 3 1 4.

Molecular logic designs aid chemical (especially intracellular) sensing, small object recognition and intelligent diagnostics.

Finding target molecules with specific chemical properties plays a decisive role in drug development. We proposed GEOM-CVAE, a constrained variational autoencoder based on geometric representation for ...

In a country where development sometimes takes a wrong turn, the newly inaugurated Aishbagh Overbridge in Bhopal is fast becoming a case study.

Co-registered molecular logic gates combine two different inputs and outputs, such as light and matter. We introduce a biocompatible CO-releasing molecule (CORM, A) as Mn(I) tricarbonyl complex with ...