Functionalization of Single-Wall Carbon Nanotubes: An Assessment of Computational Methods. - Brahim Akdim; Tapas Kar; Xiaofeng Duan; Ruth Pachter (International Conference on Computational Science, 2004)

Effects of O3 Adsorption on the Emission Properties of Single-Wall Carbon Nanotubes: A Density Functional Theory Study. - Brahim Akdim; Tapas Kar; Donald A. Shiffler; Xiaofeng Duan; Ruth Pachter (International Conference on Computational Science (1), 2006)

Segmentation and additive approach: A reliable technique to study noncovalent interactions of large molecules at the surface of single-wall carbon nanotubes. - Ana M. Torres; Steve Scheiner; Ajit K. Roy; Andrés M. Garay-Tapia; John Bustamante; Tapas Kar (J. Comput. Chem., 2016)