1 / 2

Molecular Modeling?

Molecular modeling is a powerful tool for visualizing the three-dimensional structures of chemical substances such as DNA and NaCl. It represents atomic positions and bonding geometries, allowing for a simplified presentation of physical and chemical properties. Computer-based models enable dynamic simulations that reveal molecular behaviors over time, informed by quantum mechanical calculations that study equilibrium geometries, vibrations, and electronic distributions. This approach is crucial for advancing research in areas like bulk heterojunction solar cells and understanding fundamental molecular functions.

berk-calhoun
Télécharger la présentation

Molecular Modeling?

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  1. Molecular Modeling? A molecular model of a chemical substance (or materials; DNA, NaCl, etc.) is to display (or represent) both the three-dimensional positions of the atoms and the bonds between them, that is, the molecular geometry and topology, with the aim of simplifying and presenting the essential, physical and chemical, properties.

  2. Molecular Modeling? Computer-based molecular models also allow animations, molecular dynamics simulationsas well as quantum mechanical computations that are very important for understanding the molecular geometry and functions. Quantum mechanical calculations (solving the Schrodinger equation) allow to understand the geometry at equilibrium, their vibrations around equilibrium, molecular orbitals, electron distributions, electric dipole moments, electron transport, optical properties, and so on. Molecular dynamics simulations (solving the Newton equation) involves simulations of molecular geometry and topology changes with time (at finite temperatures) as a result of both intra- and inter-molecular interactions between atoms. bulk heterojunction solar cell

More Related