Presentations
Conference/Seminar Presentations (Oral)
Keynote Speaker: “Green hydrogen: A Viable Option for Transforming Africa’s Energy Sector and Green Industrialization”, Chem4Energy Annual Conference 2023 on Materials and Processes for a Sustainable Energy Future. North-West University Sports Village in Potchefstroom, South Africa. 30 March – 2 April 2023.
Keynote Speaker: “Making a Materials Difference to Green Hydrogen Production: Fuel of the Future”. 1st International Conference on Green Hydrogen for Global Decarbonization (ICGHGD-2023), Pandit Deendayal Energy University, Gandhinagar, Gujarat, India. March 17-18, 2023.
Keynote Speaker: “Interface Engineering of Earth-abundant Materials for Renewable Energy Conversion” Global Scientific Guild Conference: 6th Global Webinar on Materials Science and Engineering. March 09-10, 2023.
Invited Lecture: “Computationally Driven Design of Earth-abundant Materials for Renewable Energy Conversion and Storage”. The 11th International Conference of the African Materials Research Society (AMRS2022); 12-15 December 2022, Université Cheikh Anta Diop, Dakar, Senegal.
Invited Lecture: "The interface is still the device: engineering it for enhanced thin film solar cell performance." Fall 2022 Earth and Environmental Systems Institute (EESI) EarthTalks series on Exploring the Multiple Dimensions of Solar Energy; 31 October 2022, @ Penn State.
Invited Lecture: “Accelerating Advanced Energy Materials Design and Discovery via High-Performance Computing”, Energy and Mineral Engineering Department Seminar. September 15, 2022 @ Penn State.
Conference Chair: 2nd International Conference on Materials & Manufacturing, jointly organized by Engineered Science Publisher, USA in association with MVP'S ASC College, Ozar, Nashik, India. 26-28th February 2022.
Invited Lecture: "Computer-Accelerated Design of Next-Generation Materials for Solar Energy Conversion", Webinar: American Solar Energy Society, Penn State Chapter. 7th October 2021.
Keynote Speaker: "Computer-Accelerated Rational Design of Earth-abundant Materials for Renewable Energy Conversion". Engineered Science Publisher Symposium on “Energy Conversion and Storage Devices”, 20th March, 2021.
Invited: "Interface Engineering for Efficient Solar Energy Conversion". HEC Materials Chemistry Consortium Webinar, 28th July, 2020.
Keynote Speaker: "Rational Design of Transition Metal Chalcogenide based Functional Materials for Renewable Energy Conversion". International Chemistry Conference in Botswana, September 25–27, 2019, Gaborone, Botswana.
Contributed: "High Photoresponse of Marcasite–Pyrite Heterojunction and Its Origin: Insights from First-Principles DFT Calculation". European Materials Research Society (E-MRS) 2019 Fall Meeting, September 16 - 19, 2019. Warsaw University of Technology, Poland.
Invited: "Band-gap and band-offset engineering of semiconductor heterostructures for photovoltaic and photocatalytic applications". 2nd Edition of Global Conference on Catalysis, Chemical Engineering & Technology (CAT 2018), September 13-15, 2018 in Rome, Italy.
Invited: "Computer simulations of iron sulphide materials for photocatalytic applications". UK-Netherlands Bilateral International Meeting, Organised by the Royal Society and Royal Netherlands Academy of Arts and Sciences, 21-22 February 2018, Chicheley Hall, Milton Keynes.
Invited: "CO2 activation and conversion catalysed by layered FeS nanocatalyst: A DFT study". ‘Global Conference on Catalysis and Reaction Engineering’ October 19−21, 2017, Las Vegas, USA.
Contributed: "Characterization of the structures and properties of As(OH)3 adsorption complexes at mackinawite water interfaces: A DFT-D2 study” Goldschmidt2017, August 13−18, 2017, Paris.
Invited: "Modelling band alignments and charge transfer in semiconductor heterostructures for photovoltaic and photocatalytic applications". Royal Society-DFID Africa Capacity Building Initiative semi-annual meeting/workshop, August 1−5, 2017, University of Namibia, Windhoek, Namibia.
Invited: "Active sulfur vacancy sites for the activation and conversion of carbon dioxide on FeS(001) surface". Computational Sciences for Future Energy conference, September 19−20, 2017, Eindhoven, The Netherlands.
Contributed: "Surface and shape modification of FeS nanocrystals by cysteine adsorption for heterogeneous catalytic applications". Catalysis for Fuels Faraday Discussion, January 24−26, 2017, Cape Town, South Africa.
Contributed: "Nanostructuring of pyrite and marcasite FeS2 surfaces/interfaces for photovoltaic applications". Computational Sciences for Future Energy 2016 conference, October 11, 2016, Media Plaza, Utrecht.
Contributed: "Mechanisms of thiophene adsorption and desulfurization of on layered FeS low-index Miller surfaces". Geochemistry Seminar, September 14, 2016, Utrecht University, The Netherlands.
Invited: "Mixed pyrite-marcasite thin films for efficient solar energy conversion". Royal Society-DFID Africa Capacity Building Initiative semi-annual meeting, August 1−5, 2016, Kwame Nkrumah University of Science and Technology (KNUST), Kumasi, Ghana.
Contributed: "Enhanced photo-response of FeS2 films: the role of marcasite-pyrite phase junctions". Modelling of Advanced Functional Materials using Terascale Computing, Materials Chemistry Consortium Conference, April 6−8, 2016, Cardiff University, Wales, UK.
Invited: "Bio-inspired layered iron sulfide nano-catalyst for CO2 conversion". International conference on the Science behind CO2 Capture and Conversion, June 24−28, 2015, Varadero, Cuba.
Keynote Speaker: "Cysteine adsorption on the low-Miller index surfaces of FeS: implications for nanocrystals shape modulation". The Centre for High-Performance Computing (CHPC) National Conference, December 2–6 2013. Cape Town, South Africa.
Contributed: "Computer-aided design of active and selective iron sulfide nano-catalyst for CO2 activation and conversion". The 12th International Conference on Carbon Dioxide Utilization (ICCDU XII), June, 23–27, 2013, Alexandria, Washington D.C., USA.
Contributed: "The surface chemistry of NOx at mackinawite (FeS) surfaces". The Centre for High-Performance Computing (CHPC) National Conference, December 2–6, 2012, Durban International Convention Centre, Durban, South Africa.
Contributed: "First-principles study of the structure and properties of silicene: A competitive 2D material". Materials and Inorganic Chemistry Seminar, Nov. 13, 2012, University College London, UK.
Contributed: "The reactivity of CO2 with the low-index surfaces of FeS”. London Catalysis Winter Seminar, 19th Jan. 2012, Imperial College London, UK.
Contributed: "A DFT-D2 study of structure and properties of As(OH)3 adsorption complexes on mackinawite (FeS)”. The Centre for High-Performance Computing National Conference, December 7–9, 2011, Council of Scientific and Industrial Research, (CSIR), International Convention Centre, Pretoria, South Africa.
Contributed: "Bio-inspired (Fe, Ni)S nano-catalyst for CO2 activation and reduction". The World Association of Theoretical and Computational Chemists (WATOC 2011) Congress, July 17−22, 2011, at Santiago de Compostela, Spain.
Contributed: "Silicene and transition metal-based materials: prediction of a two-dimensional piezomagnet". School and Conference on "Emergent Properties and Novel Behaviour at the Nanoscale", Jawaharlal Nehru Centre for Advanced Scientific Research, April 19–24, 2010, Bangalore, India.