Computational Chemistry

Computational Chemistry at ORNL uses principles of computer science and mathematics and the results of theoretical physics and chemistry to assist in solving materials problems. For example, fundamental equations are incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids. While its results normally complement the information obtained by experiments, it can in some cases predict unobserved and emergent phenomena.

Research Highlights

Tailoring Plastics to Soak up Carbon Dioxide

Achievement: Designed a polymer for selective and reversible carbon dioxide (CO2) capture.

Significance and Impact: The new polymer that is based on amidines can provide a more efficient alternative to conventional polyethyleneimine (...

Revealing Various Stacking Patterns Between Layers in Two-dimensional (2D) Materials

In this work unique twisted bilayers of MoSe2 with periodic multiple stacking configurations and interlayer couplings were discovered in the narrow range of twist angles, 60± 3°, using ulra-low frequency Raman spectroscopy and first-principle theory. We showed that the...

Extending Supramolecular Polymerization to New Lengths

A molecule, called a nucleoside analog and which is composed of an Adenine moeity and glycol group, was deposited on top of the Au(111) surface and studied with scanning tunneling microscopy and density functional theory calculations. The molecule was found to self-assemble into a...