Personal profile
Research Interests
Computational catalysis, electrochemical energy conversion, and data-driven materials design. Employing density functional theory (DFT), ab initio molecular dynamics, and machine-learning-based force fields (MLFFs) to elucidate reaction energetics, active-site dynamics, and interfacial chemistry in electrocatalysts, membranes, and solid-electrolyte systems. Integrating multiscale modelling and ML potentials to bridge atomistic mechanisms with experimentally validated performance, enabling the rational design of metal–nonmetal based heterostructured materials for next-generation fuel cells, batteries, and sustainable energy conversion and chemical transformation technologies.
Related documents
Keywords
- QD Chemistry
- Computational Chemistry
- Materials Science
- Electrochemistry
- Density Functional Theory
- MLFFs
- TP Chemical technology
- HER/OER/ORR
- CO2RR
- NRR
Expertise related to UN Sustainable Development Goals
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This person’s work contributes towards the following SDG(s):
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SDG 6 Clean Water and Sanitation -
SDG 7 Affordable and Clean Energy -
SDG 13 Climate Action
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Collaborations and top research areas from the last five years
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Diatom derived hollow 3D Frame as a synergetic support for millerite nanoparticles: A unique hydrogen evolution electrocatalyst and its mechanistic insights
Panda, A., Son, Y., Umer, M., Lee, G., Balamurugan, M., Lee, J., Kim, W., Umapathi, R., Lohith, E. A., Keerthi, K., Nam, K. T., Zboril, R., Kim, M. J., Venkateswarlu, S. & Yoon, M., 1 Apr 2025, In: Chemical Engineering Journal. 509, 160831.Research output: Contribution to journal › Article › peer-review
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Palladium Nanocubes with {100} Facets for Hydrogen Evolution Reaction: Synthesis, Experiment and Theory
Saldan, I., Moumaneix, L., Umer, M., Pavlinak, D., Rihova, M., Kolibalova, E., Petrus, J., Kallio, T., Vandichel, M. & Macak, J. M., 19 Mar 2025, In: Small. 21, 11, 2408788.Research output: Contribution to journal › Article › peer-review
Open Access -
Materials Containing Single-, Di-, Tri-, and Multi-Metal Atoms Bonded to C, N, S, P, B, and O Species as Advanced Catalysts for Energy, Sensor, and Biomedical Applications
Tiwari, J. N., Kumar, K., Safarkhani, M., Umer, M., Vilian, A. T. E., Beloqui, A., Bhaskaran, G., Huh, Y. S. & Han, Y. K., 4 Sep 2024, In: Advanced Science. 11, 33, 2403197.Research output: Contribution to journal › Review article › peer-review
Open Access -
Crystal graph convolution neural networks for fast and accurate prediction of adsorption ability of Nb2CTx towards Pb(ii) and Cd(ii) ions
Jaffari, Z. H., Abbas, A., Umer, M., Kim, E. S. & Cho, K. H., 18 Mar 2023, In: Journal of Materials Chemistry A. 11, 16, p. 9009-9018 10 p.Research output: Contribution to journal › Article › peer-review
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Nanozyme Based on Porphyrinic Metal–Organic Framework for Electrocatalytic CO2 Reduction
Lee, J., Choi, H., Mun, J., Jin, E., Lee, S., Nam, J., Umer, M., Cho, J., Lee, G., Kwon, Y. & Choe, W., Jan 2023, In: Small Structures. 4, 1, 2200087.Research output: Contribution to journal › Article › peer-review
Open Access