The fields of computational chemistry and molecular spectroscopy have converged to form a robust framework for investigating molecular structures, properties and reactivity. Advanced quantum ...

Advanced computational software is streamlining quantum chemistry research by automating many of the processes of running molecular simulations. The complicated design of these software packages, ...

Within the STRUCTURES Cluster of Excellence, two research teams at the Interdisciplinary Center for Scientific Computing (IWR) have refined a computing process, long held to be unreliable, such that ...

Annemarie Ianos is a senior at Baruch College majoring in biomedical sciences and pursuing research in computational chemistry with Assistant Professor Baofu Qiao. Recently, she presented her research ...

Dr. Dipayan Datta joins Ohio University's NQPI to advance computational chemistry research and mentor students.

As soon as you enter Schrödinger’s headquarters, on the 24th floor of a building in New York City’s Times Square, the company’s association with chemistry and physics is evident. Rooms are named after ...

Sustainability is increasingly shaping how chemists design, synthesize, analyze, and manufacture molecules and complex mixtures that underpin ...

Our department offers doctorate opportunities in a range of traditional research areas, including analytical, inorganic, organic, and physical chemistry, as well as biochemistry. Within these areas, ...

The researchers hope that their pioneering work to democratize computational chemistry research will inspire similar initiatives across the natural sciences. Credit: Liu Group The researchers hope ...