Publications

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Journal Articles

Investigation of the loading and unloading process in a hydrogen storage material based on the complementary use of simulations and neutron scattering measurements

Published in CAU Kiel, 2026

This is the my doctoral thesis. It reports nanoscopic bubble formation while unloading hydrogen from a amide based complex metal hydride. The system was investigated using simulation and in-situ SANS complementarily. To perform the complementary analysis, several methods were developed, which were vaildated using refernce system.

Recommended citation: Majumdar, A. "Investigation of the loading and unloading process in a hydrogen storage material based on the complementary use of simulations and neutron scattering measurements." CAU Kiel. https://nbn-resolving.org/urn:nbn:de:gbv:8:3-2026-00229-3

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Computation of X-ray and Neutron Scattering Patterns to Benchmark Atomistic Simulations Against Experiments

Published in International Journal of Molecular Sciences, 2024

This paper demonstrates calculation of different scattering data from atomistic simulations using Sassena as a tool. Novel computational algorithms such as removal of finite size effect and OpenMP implementation were also introduced.

Recommended citation: Majumdar, A., Müller, M., & Busch, S. (2024). "Computation of X-ray and Neutron Scattering Patterns to Benchmark Atomistic Simulations against Experiments." International Journal of Molecular Sciences. 25(3), 1547. https://doi.org/10.3390/ijms25031547

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Conference Papers

Comparison of molecular dynamics simulations of water with neutron and X-ray scattering experiments

Published in EPJ Web Conf., 2022

This paper develops method for parameterization of atomic and molecular movement using neutron scattering data

Recommended citation: Reich, V., Majumdar, A., Müller, M., & Busch, S. (2010). "Comparison of molecular dynamics simulations of water with neutron and X-ray scattering experiments ." EPJ Web of Conferences. volume: 272, article number: 01015. https://doi.org/10.1051/epjconf/202227201015

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