Virginia Tech is home to a dynamic community of students, postdocs, and faculty working in theoretical chemistry, with research topics ranging from the very fundamental to the technologically relevant.


Research Scientists and Postdocs

Graduate Students

Recent Alumni

Links and Resources

The Molecular Sciences Software Institute (MolSSI):

The Molecular Sciences Software Institute will serve as a nexus for science, education, and cooperation serving the worldwide community of computational molecular scientists – a broad field including of biomolecular simulation, quantum chemistry, and materials science. The Institute will spur significant advances in software infrastructure, education, standards, and best-practices that are needed to enable the molecular science community to open new windows on the next generation of scientific Grand Challenges, ranging from the simulation of intrinsically disordered proteins associated with a range of diseases to the design of new catalysts vital to the global chemical industry and climate change. The award will enable the computational molecular science community to work together to leverage its diverse capabilities that will reduce or eliminate the gulf that currently delays by years the practical realization of theoretical innovations. Ultimately, the Institute will enable computational scientists to tackle problems that are orders of magnitude larger and more complex than those currently within our grasp, and will accelerate the translation of basic science into new technologies essential to the vitality of the economy and environment. Click Here

Advanced Research Computing:

Advanced Research Computing (ARC) provides centralized support for research computing by building, operating and promoting the use of advanced cyberinfrastructure at Virginia Tech. ARC seeks to maximize research productivity at Virginia Tech through interdisciplinary collaborations that connect researchers to new opportunities in computing and data driven research. ARC also provides a competitive advantage to VT research in obtaining external research support. Towards this end, ARC delivers a comprehensive ecosystem consisting of advanced computational systems, large-scale data storage, visualization facilities, software, and consulting services. By fostering strategic partnerships, ARC serves to cultivate advanced computing infrastructure as a platform for collaboration and helps secure the position of Virginia Tech as a leader in education, innovation, and research. ARC offers and hosts conferences, seminars, and scientific computing courses catering to all levels of academia while creating a more socially inclusive environment and broadening the collective insight of the field through increased diversity. Click Here

Virginia Tech Chemistry:

The Virginia Tech Department of Chemistry has a rich history, a strong international reputation, and a bright future. Our curricula provide the educational foundation for all Virginia Tech science and engineering students. Our undergraduate and graduate degree programs prepare society’s future scientists. Our alumni are gainfully employed in the industrial, government, and academic sectors. Click Here