Atilim Computational Chemistry Laboratory was established within the Chemical Engineering and Applied Chemistry Department in early 2014 to provide a focal point for theoretical and computational chemistry research at the Atilim University.
Our laboratory enhances research effectiveness and education via interchange of ideas and expertise through regular group meetings, building collaborations with other faculty members of the department, faculty and the other national and international institutions, exposing all members to the diverse set of chemical problems. Advanced computing is facilitated by the high performance computing facility provided by Atilim University, and also Workstations provided by the Scientific and Technological Research Council of Turkey.
Research interests of Atilim Computational Chemistry Laboratory mainly focuse on molecular modeling studies related to carbon dioxide capturing systems, design of anti-cancer drugs, and design of novel conjugated polymers. We are also interested in dynamics of chemical reactions in extreme environments like extraterrestrial environment (interstellar medium), astrochemistry, astrobiology, organometallic chemistry, coordination chemistry.
The pseudo Jahn-Teller Effect, which plays a crucial role in high symmetry breaking, bending instability and in the deviations from Born-Oppenheimer theory, is one of the primary research interests of our research group.