I will perform advanced dft calculations using vasp and orca

I am an independent Computational Chemist specializing in both periodic systems and isolated molecules. I provide direct, hands-on simulation servicesZERO middlemen. I personally execute every calculation on High-Performance Computing (HPC) clusters, ensuring maximum data security, scientific rigor, and fast communication.

My Core Services:

1. Periodic Systems & Surfaces (VASP):

• Bulk material and surface geometry optimization.
• Adsorption energies and interfacial interactions.
• Electronic properties: DOS, Band Structure, and Charge Density Difference (CDD).

2. Molecular Systems & Clusters (ORCA):

• Complex transition metal clusters and organometallics (e.g., structural regulation of dual-metal centers with functionalized/halogenated ligands).
• Reaction mechanisms, single-point energies, and thermodynamics.
• Advanced Wavefunction Analysis: HOMO/LUMO, Electrostatic Potential (ESP) surfaces.

What You Will Get: Raw output files, organized data summaries, and publication-ready 3D renderings using Multiwfn, PyMOL, and VMD.