Pandemic creates opportunity to create a Computational & Theoretical Chemistry Suite

The COVID-19 pandemic caused a shift in many industries, creating new ideas on how to work at safer distances. For chemistry, this shift gave greater focus to theorists and computational chemists, whose work is done outside of the classic laboratory. Thus, the Department of Chemistry embarked on remodeling the top floor of its Classic Chemistry building, creating a new Computational & Theoretical Chemistry Suite.

Previously at Colorado State University, theorists and computational chemists were split between the Classic Chemistry building and the Chemistry Research building. The Computational & Theoretical Chemistry Suite brings these researchers, graduate students, postdoctoral students, and senior scientists into one space, generating internal and global collaboration through state-of-the-art technology and intentionally designed work areas.

“The theoretical and computational chemistry research efforts at CSU connect with so many other important efforts on campus, from data science to biofuels to catalysis to energy to medicine,” said Matt Shores, chair of the Department of Chemistry. “It was important to create a physical space that could serve as a nexus for cutting-edge research and learning, to inspire and attract great students and faculty, and to promote a collaborative environment for future growth.”

Virtual tours of the Computational Suite

Through the help of the College of Natural Sciences, you can now take a virtual tour of this newly remodeled space at your leisure – workstations, offices, a galley, lounge areas, conference room, and more at

Trading the traditional chemistry laboratory for a computer

Theorists and computational chemists solve chemical problems – from conception to development to analysis – using computer simulation. They can calculate molecule structures and properties as well as predict most likely outcomes, saving chemists time and materials.

Ergonomic workstations

“The opening of the Chemistry Research building set a new standard for modern research space in our department,” said Amber Krummel, associate chair of operations for the Department of Chemistry. “Yet, roughly two-thirds of our faculty and students and all of our administrative staff reside in the Classic Chemistry building. It is important to the department to bring that building to a similar level of modernity in its spaces.”

Built in 1971, the Classic Chemistry building provided an ideal remodeling location to update energy efficiency, layout, and technology for an important branch of chemists. The computer-focused work of theoretical and computational chemistry allowed for the removal of eight old fume hoods and traditional laboratory spaces as well as a decrease in the traffic distance of solvents and chemicals throughout the Classic Chemistry building, as the space is strategically positioned on the top floor of the Classic Chemistry building.

“This is a multi-group shared space that facilitates discussions between junior researchers across a range of theoretical and computational sub disciplines,” said Tony Rappé, computational chemist and professor in the Department of Chemistry. “This permits cross-utilization of ideas and tools.”

The Computational & Theoretical Chemistry Suite is equipped with new LED lighting, ergonomic workstations, and added windows for natural light and increased energy efficiency. It includes a dining area, lounge areas, a multitude of desks for researchers of all levels, and a conference room with the latest technology.

Lounge area

“The conference room was designed in an era of remote work, remote meetings and video conferencing,” said Ross Madden, assistant director of information technology for the College of Natural Sciences. “Technology in the space called AirMedia allows folks to present wirelessly and jump in and out of who is presenting for better collaboration”

The conference room has two cameras – one is in the front of the room for group video conferencing; another camera is in back of the room, which allows someone to watch a presentation with the ability to see the whole room plus what they are presenting on the screen.

CSU’s historical quiet strength in theoretical chemistry

“CSU has had a historically ‘quiet strength’ in theoretical chemistry starting with Marshall Fixman and Branka Ladanyi who joined the CSU chemistry faculty 1979,” said Krummel.

Fixman became a member of the National Academy of Sciences in 1973, and he and Ladanyi were among the first associate editors for the Journal of Chemical Physics. Ladanyi was the first woman to serve as editor-in-chief for the Journal of Chemical Physics in 2007.

“This made people all over the world aware of CSU’s theoretical physical chemistry,” said Krummel. “The new Computational & Theoretical Chemistry Suite allows us to honor this history by creating a state-of-the-art space to continue to recruit and retain top students and faculty in this area of chemistry.”


CSU Theorists and Computational Chemists

  • Tony Rappé has been with the Department of Chemistry for 40 years, starting in 1981. Over the years, the Rappé group has developed and used theoretical and computational tools to study industrially important processes such as olefin polymerization and hydrocarbon oxidation. They have also studied low energy interactions such as halogen bonding and magnetism and their role in selectivity.
  • Grzegorz Szamel – has been with CSU since 1994. His research interests are in theoretical and computational statistical mechanics of condensed phase systems. Early in Szamel’s career at CSU, he worked on the dynamics of model ring polymer melts and on the single-particle dynamics in small molecule liquids. He then switched to the structure and dynamics of glassy fluids and glasses. More recently, he also started working on the so-called active matter systems, which consist of units that move by consuming energy from their environment.
  • Robert Paton started his career with CSU’s Department of Chemistry in January 2018. Research in the Paton group is focused on the development of computational tools and strategies to accelerate chemical discovery. Quantum chemistry, open source software, and statistical modeling tools are used to explore organic reactivity and selectivity, with the overarching goal of achieving computer-assisted synthesis.
  • Seonah Kim is the newest addition to the team joining the department in January 2021. The central focus in the Kim research group is the development of catalytic strategies to convert biomass – for example corns and woods – into high-valued platform renewable chemicals, polymers, plastics, and biofuels using computational modeling.