C Handson Gisubizo | DFT, ML & Simulation Portfolio

Handson Gisubizo | Computational & Experimental Chemical Engineer

Graduate Student

I pair first-principles simulation with real experiments. I use Density Functional Theory (ORCA) for quantum calculations and molecular dynamics using LAMMPS with Python to predict mechanisms and properties, then validate the results in the lab—shrinking trial-and-error cycles.

Featured Projects:

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

Handson Gisubizo | Computational & Experimental Chemical Engineer

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