Tushar K Ghosh
Purdue University, Université catholique de Louvain Faculté des sciences, Indian Institute of Technology Kanpur, Aalto University
0000-0003-4853-0388
About
I am a computational chemist and materials scientist with research interests spanning first-principles molecular dynamics simulations, enhanced sampling methods, surface and interfacial chemistry, and mechanistic understanding of heterogeneous catalysis. My work focuses on developing and applying ab initio molecular dynamics (AIMD) and advanced sampling techniques to capture finite-temperature effects, entropic contributions, and reaction dynamics at complex catalytic interfaces - challenges that static electronic structure methods cannot fully address.
A major theme of my research is the atomic-scale elucidation of reaction mechanisms in heterogeneous catalysts, where the interplay of surface structure, adsorbate interactions, and reaction pathways determines activity and selectivity. By integrating AIMD with enhanced sampling and rare-event strategies, I investigate how collective dynamics governs reaction free energy landscapes and rate processes.
In addition to fundamental simulation approaches, I actively incorporate machine learning methods to expand the scale and efficiency of atomistic modeling. This includes developing and utilizing machine-learned force fields and data-driven descriptors that bridge the accuracy of quantum mechanics with the sampling capabilities needed to model complex surfaces and interfaces.
Employment
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Purdue University Post doctoral Researcher2021 - Present
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Université catholique de Louvain Faculté des sciences Post Doctoral Researcher2018 - 2021
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Aalto University Postdoc2015 - 2018
Education
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Indian Institute of Technology Kanpur PhD2009 - 2014
Projects & Funding
Projects & funding information is unavailable.
Publications (16)
- Understanding the polaritonic ground state in cavity quantum electrodynamics Save
- Slow Dephasing of Coherent Optical Phonons in Two-Dimensional Lead Organic Chalcogenides Save
- Unbiasing Enhanced Sampling on a High-Dimensional Free Energy Surface with a Deep Generative Model Save
- Suppression of anti-phase boundary defects in Mn-Al-Ti permanent magnets Save
- Molecular insights into the water dissociation and proton dynamics at the β-TaON (100)/water interface Save
- The phase transformation behavior of Mn-Al rare-earth-free permanent magnets Save
- Molecular van der Waals Fluids in Cavity Quantum Electrodynamics Save
- Reweighted Manifold Learning of Collective Variables from Enhanced Sampling Simulations Save
- Mn Dimer Can Be Described Accurately with Density Functional Calculations When Self-Interaction Correction Is Applied Save
- Host-guest interaction of trimethoprim drug with cyclodextrins in aqueous solutions: Calorimetric, spectroscopic, volumetric and theoretical approach Save