Dr Moses Abraham Bokinala

Profile

Dr. Moses Abraham Bokinala is a computational materials scientist specialized in machine learning-driven discovery of materials for sustainable energy and environmental technologies. Moses received his PhD in Physics from the University of Hyderabad, India, in the field of condensed matter theory. He later joined Indian Institute of Technology Kanpur as a National Postdoctoral Fellow where he applied computational approaches to understand and design 2D materials for catalytic and energy conversion systems. He then moved to University of Barcelona as a Juan de la Cierva Formación Fellow funded by the Ministry of Science and Innovation, Government of Spain. As a Fulbright-Kalam Climate Fellow at the A.J. Drexel Nanomaterials Institute, Drexel University, funded by the U.S. Department of State, he investigated advanced materials using electronic structure calculations and machine learning techniques. Dr. Moses is currently a Visiting Research Fellow at the University of Leeds working on CO₂ conversion. His research focuses on machine learning, quantum mechanical simulations, and data-driven materials discovery to accelerate the development of next-generation catalysts for clean energy and environmental applications. In addition to research activities, he serves as Youth Editor of Nano-Micro Letters (Springer Nature, Impact Factor: 36.3), one of the leading journals in nanotechnology and materials science. Moses also contributes scientific expertise toward global sustainability priorities as a Climate Crisis Commission Member of the International Union for Conservation of Nature (IUCN).

Research interests

My research focuses on computational materials discovery using first-principles calculations and machine learning methods. I am particularly interested in understanding and predicting the structure-property relationships of 2D materials for catalytic and electrochemical applications. I design highly efficient electrocatalysts for hydrogen generation and CO2 conversion. My work aims to reveal the fundamental electronic, structural, and surface properties that govern catalytic activity, selectivity, and stability under complex reaction environments. I am also interested in the development of machine learning frameworks for materials design, where desired physicochemical properties are used to guide the discovery of novel materials. This includes descriptor engineering, creation of computational databases, interpretable machine learning models and autonomous screening workflows for rapid exploration of vast chemical spaces. My research also involves investigating interfacial phenomena, charge transfer mechanisms, defect engineering, heterostructure formation, and surface functionalization in 2D materials to optimize their electronic and catalytic properties.

Qualifications

• PhD, University of Hyderabad (2020)
• MSc, Acharya Nagarjuna University (2013)
• BSc, Acharya Nagarjuna University (2011)

Professional memberships

• Member of Royal Society of Chemistry (MRSC)