Research

Here you will find an overview of my research interests, ongoing projects, and key contributions to the fields of quantum information, machine learning, and quantum chemistry. Visit my research profile at Amsterdam University of Applied Sciences website.

Core Research Areas

Quantum Chemistry and Molecular Dynamics with Quantum AI

Use Quantum AI for solving chemistry and molecular dynamics problems.

Quantum Machine Learning

Using quantum inspired and quantum algorithms for solving machine learning problems for chemistry, space, and quantum sensors.

Quantum Information and Cryptography

Interested in how the universe works from the perspective of quantum information.

Ongoing Projects

• Project Orbtial: Modeling x-ray spectra with quantum AI and advanced quantum theoretical and computational chemistry. This project is done in collaboration with BioDAC, SRON, and Amsterdam University of Applied Sciences. Recently, we have been awarded a KIEM-HighTech grant for this project.
  • Project Colliquia:

Academic degree projects

Ph.D. Dissertation:

Rates for induced rovibrational transitions of CO$_2$ in collisions with He atoms. The aim is to help in modeling the spectra received by James Webb Space Telescope of CO$_2$ in the interstellar medium and protoplanetary disks.

This PhD thesis is titled “Quantum Dynamics of Molecules in Space: Theoretical studies and efficient computational methods for collision-induced rovibrational transition rates in molecules” by Taha Selim (Radboud University Nijmegen, October 2024).

Core Objective & Astrochemical Context: When space telescopes like the James Webb Space Telescope (JWST) capture spectral data from interstellar clouds and protoplanetary disks (the nurseries where stars and planets are born), scientists need models to interpret the data. To accurately determine a region’s temperature, density, and molecular makeup, these models require precise state-to-state rovibrational transition rates. These are the rates at which molecules change their vibrational and rotational energy states due to collisions with the most abundant species in space: Helium ($\text{He}$) and Molecular Hydrogen ($\text{H}_2$).

Because experimental data for these specific, highly energetic collisions is exceptionally difficult to measure in a lab, scientists rely on quantum mechanical calculations. However, standard full-dimensional quantum calculations are incredibly computationally expensive. This thesis focuses on developing faster, highly efficient computational methods and algorithms to calculate these rate constants without sacrificing accuracy.

Key Research & Methodological Breakthroughs

The thesis is structured around several major advancements in theoretical chemistry and molecular dynamics:

• New Computational Algorithms: The author developed novel quantum-mechanical methods that streamline the massive matrix equations required to simulate collisions. By introducing optimized approximations and scattering algorithms, the computational bottleneck of tracking dozens of closely spaced energetic states was significantly reduced.
• Carbon Dioxide Collisions ($\text{CO}_2$ + $\text{He}$): A major application in the thesis is calculating the state-to-state rovibrational transition rates for $\text{CO}_2$ in its bending mode during collisions with Helium atoms. $\text{CO}_2$ is a crucial tracer molecule in space, and understanding how its bending vibrations are influenced by collisions allows astrophysicists to better map out the physical conditions of planetary atmospheres and disks.

• Extension to Other Astrochemical Molecules: Beyond $\text{CO}_2$, the frameworks and methodologies established in this work are designed to scale to other highly relevant interstellar molecules containing multiple atoms, such as Water ($\text{H}_2\text{O}$), Hydrogen Cyanide ($\text{HCN}$), and Acetylene ($\text{C}_2\text{H}_2$).

• PhD thesis public repository: https://repository.ubn.ru.nl/handle/2066/311101

MSc Thesis:

M.Sc. Thesis title: Control of Quantum Interference in Molecular Processes, University of Burgundy and Université Paris-Sud, France, 2017.

Description: The work involved designing laser pulse shapes to control molecular processes such as bond breaking in femtosecond scale.

• M.Sc. thesis copy: PDF

BSc Thesis:

• Research topic: Supersymmetric quantum mechanics.
• Description: Each Hamiltonian has a partner Hamiltonian, such that they share the same energy eigenvalues. However, one has a complicated potential resulting in a complicated wave function (solution), and the other has a simple potential resulting in a simple wave function (solution). The trick is to use the latter to find the solution of the former. The main feature is, the ground state of the superpartner Hamiltonian is the first excited state of the partner Hamiltonian.