Blar i NTNU Open på forfatter "Abburu, Sailesh"
-
Development of tools for evolutionary de novo design of molecules with improved properties
Abburu, Sailesh (Doctoral thesis at NTNU;2016:180, Doctoral thesis, 2016)Design and discovery of molecules using computers and particularly de novo based design has been in practice for many years. In such schemes, the algorithm to design the molecules and precise estimates their properties ... -
TD-DFT based fine-tuning of molecular excitation energies using evolutionary algorithms
Abburu, Sailesh; Venkatraman, Vishwesh; Alsberg, Bjørn Kåre (Journal article; Peer reviewed, 2016)An evolutionary de novo design method is presented to fine-tune the excitation energies of molecules calculated using time-dependent density functional theory (TD-DFT). The approach is applied to a π-conjugated molecular ...