Abdulmujeeb T. Onawole

Abstract Click to copy section linkSection link copied! Predicting the electronic properties of transition metal complexes (TMCs) from 2D molecular graphs remains challenging; organic-trained property models lack TMC transferability, universal interatomic potentials require 3D coordinates rather than SMILES, and tools providing holistic electronic property prediction with atom-level explainability and calibrated uncertainty remain limited.

Iridium(iii)-based minor groove binding complexes as DNA photocleavage agents† Transition metal complexes containing the qtpy ligand (2′:4,4′′:4′,4′′′-quaterpyridyl) are known to be DNA intercalators or minor groove binders. In this study, new tricationic iridium(III) complexes of qtpy are reported. Both [Ir(bpy)2(qtpy)]3+1 and [Ir(phen)2(qtpy)]3+2 display good water solubility as chloride salts.

Effect of surface morphology on methane interaction with calcite: a DFT study† Abdulmujeeb T. Onawole, a Ibnelwaleed A. Hussein, *a Giuliano Carchini,a A. Sakhaee-Pourb and Golibjon R.