Handson Gisubizo | Computational & Experimental Chemical Engineer

Graduate Student · Chemical Engineering · Quantum & Classical Simulations (he/him)

ORCA · Quantum ESPRESSO · LAMMPS · Python · MATLAB

Bridging computation, theory, and lab experiments to model, analyze, and understand complex molecular systems.

Featured Projects:

• ORCA DFT Simulations Project
  • 1. 15-Water Cluster Geometry & IR Analysis
    Optimized geometries and analyzed vibrational IR spectra of a 15-water molecule cluster using ORCA DFT.
  • 2. Partial Charge Analysis (ORCA)
    Computed and analyzed partial charges of water clusters using ORCA to study electronic distributions.
  • 3. Temperature-Dependent Thermodynamic Properties
    Calculated internal energy, enthalpy, and Gibbs free energy of a water cluster across multiple temperatures.
  • 4. Butane Conformer Analysis
    Explored the conformational flexibility and relative energies of butane using DFT optimizations.
  • 5. HOH Bond Angle Study
    Investigated water molecule bond angle variations and energy dependence using ORCA.
  • 6. NaCl Solvation XTB Analysis
    Studied solvation effects and interactions between NaCl and water using XTB simulations.
  • 7. NEB Transition State: Methanol Chloride
    Performed NEB-TS calculations to locate and analyze the transition state of methanol chloride reaction.
  • 8. Water Dimer O–O Interaction Analysis
    Analyzed O–O distance interactions in water dimers to understand hydrogen bonding behavior.
  • 9. Water Dimer Hydrogen Bond Analysis
    Determined hydrogen bond distances and interaction strength in water dimers using DFT.
  • 10. Full Project Report (PDF)
    Complete documentation of DFT simulations, methods, results, and analyses.
• ORCA-DFT Machine Learning Force Field for Water
  Developing a machine-learned force field for water using NequIP and DFT-calculated energies and forces. (Coming soon)
• Ammonia Decomposition on Metal Surfaces using Quantum ESPRESSO
  Simulated ammonia decomposition reactions on metal surfaces via plane-wave DFT calculations.(Coming soon)
• Water Cluster Cooling Simulation using LAMMPS
  Modeled thermal cooling dynamics of water clusters using classical molecular dynamics simulations in LAMMPS.(Coming soon)

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