Theoretical studies on nonlinear optical properties of formaldehyde oligomers by ab initio and density functional theory methods. - Hui-Yin Wu; Ajay Chaudhari; Shyi-Long Lee (J. Comput. Chem., 2005)

Hydrogen uptake capacity of C2H4Sc and its ions: A density functional study. - Nitin Wadnerkar; Vijayanand Kalamse; Ajay Chaudhari (J. Comput. Chem., 2010)

Verification of DFT-predicted hydrogen storage capacity of VC3H3 complex using molecular dynamics simulations. - Nitin Wadnerkar; Vijayanand Kalamse; Shyi-Long Lee; Ajay Chaudhari (J. Comput. Chem., 2012)