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Umair UMER 博士研究員 |
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| 北海道大学 化学反応創成研究拠点 | |
| E-mail:umairumer atmark icredd.hokudai.ac.jp | |
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| 居室: 化学反応創成研究拠点 Fusion Research Office |
Research Theme
Development of Machine Learning Methods for Molecular reaction dynamics. theoretical and numerical simulations for quantum molecular reaction processes.
Research Outline
My research focuses on advancing computational and theoretical techniques for molecular simulations. My work includes developing innovative methods to solve the molecular Schrödinger equation, designing accurate numerical approaches with spectral convergence for quantum molecular dynamics processes, and developing time-dependent wavepacket techniques to enhance molecular dynamics simulations. These advancements aim to improve the precision and efficiency of studying molecular systems. Currently, my focus is on designing Machine learning framework for chemical reaction dynamics, integrating chemical reaction paths with phase space geometry.
Representative Research Achievements
1) Prominence of copperin AuCu alloy towards enhance surface plasmon resonance-driven water oxidation.
Rida H.; Wang, S.Y.; Zhao, J.F.; Xie, Y.X.; Ye, Q.; Zhao, Y.; Umer, U.; Can Li.. Nano Energy, 133(12), 2025,110499
2) Product state-resolved reactive scattering calculations using stairshaped grids in hyperspherical coordinates for the quantum wavepacket method
Umer, U., Usama, S.M., Zhao, H., Sun, Z. Theor Chem Acc, 2024, 143, 61
https://doi.org/10.1007/s00214-024-03133-w
3) A time-dependent quantum wavepacket method on stair-shaped grids for reactive scattering using the hyperspherical coordinates
Umer, U., Usman, S.K., Usama, S.M., Zhao, H., Sun Z.,
Chem. Phy. Lett., 2024, 837, 141060
https://doi.org/10.1016/j.cplett.2023.141060
4) High Order Split Operators for the Time-Dependent Wavepacket method of Triatomic Reactive Scattering in Hyperspherical Coordinates
Umer, U., Zhao, H., Usman, S.K., Sun, Z.,
Entropy, 2019, 21(10), 979
https://doi.org/10.3390/e21100979
5) An interaction-asymptotic region decomposition method for general state-to-state reactive scatterings
Zhao, H.L., Umer, U., Hu, X.X., Xie, D.Q., Sun, Z.G.
J. Chem. Phys. 2019, 150, 134105
https://doi.org/10.1063/1.5085651
5) A finite volume scheme for solving coupled continuous preferential crystallization model.
Umair Umer; Shams-ul-Qamar.
http://ww3.comsats.edu.pk/thesis/ThesisDetail.aspx?id=1916