Independent consulting and computational research

TheoretiK is a solo proprietary research company based in Ossining, NY. I help teams achieve physically honest, reproducible results in materials, plasma-surface interactions, particle collisions, using molecular dynamics and quantum mechanics—linking simulation outputs to structure, phase behavior, and real-world benchmarks.

Schedule a consultation See recent work
Diffusion in materials Plasma-surface interactions Nanosynthesis Atomic collisions Quantum computing Molecular recognition in nanopores
About

Scientific rigor, automated workflows, honest interpretation

TheoretiK is led by Predrag Krstic, specializing in theoretical and computational materials research. I design and refine analysis pipelines that anticipate edge cases, minimize bias, and produce publication-ready outputs.

Core strengths include robust environment management, metadata construction, and editorial precision—ensuring multi-metric evidence and reproducible claims.

Legal / DBA

TheoretiK operates as a sole proprietorship registered as Predrag Krstic dba TheoretiK. Research outputs and consulting engagements are conducted under the TheoretiK name.

Focus areas
  • Diffusion in materials: Understanding transport mechanisms and behavior in various material systems.
  • Plasma-surface interactions: Investigating the effects of plasma on material surfaces and interfaces.
  • Nanosynthesis: Exploring nanoscale synthesis and fabrication techniques for advanced materials.
  • Atomic collisions: Modeling particle collisions at the atomic scale for accurate simulation results.
  • Quantum computing: Exploring computational methods and applications in quantum information science.
  • Molecular recognition in nanopores: Studying molecule translocation and electron tunneling mechanism through DNA nucleotides.
Services

Consulting and research services

Computational research

  • Classical and quantum molecular dynamics: Including ReaxFF potentials in LAMMPS and DFTB potentials for accurate simulations.
  • Numerical solutions of the Schrödinger equation: Combining classical and quantum dynamics for comprehensive modeling.
  • Multi-metric analysis: Entropy, SRO, RDF, density, diffusivity across diverse material systems.
  • Phase mapping: Physically honest classification with dataset-specific thresholds.

Workflow automation

  • Reproducible pipelines: Robust Python, environment pinning, CI-friendly outputs.
  • Metadata: Filename parsing, provenance, frame-resolved and temperature-averaged metrics.
  • Edge cases: Anticipatory handling to prevent silent failures and misclassification.

Scientific & editorial

  • Benchmarking: Against experimental and theoretical standards.
  • Writing & visuals: Publication-ready figures, narrative synthesis, citation integrity.
  • Reviews: Broad references with complete metadata and DOIs.
Datasets

Datasets

  • Database of Plasma-Surface Interactions of International Atomic Energy Agency (IAEA): AMDIS database, https://db-amdis.org/pwidb/psi/, databases #83, 85-91
  • IAEA ALADDIN database of Atomic and Molecular Data: 3967 data on Differential and total cross sections for Charge Exchange, Dissociation, Elastic Scattering, Excitation processes in fusion plasmas.
Publicly Accessible Software

Publicly Accessible Software

Recent Work

Recent Work

Selected outputs from recent projects and publications.

  • Diffusion of Atoms in Glassy Mixtures of Deuterium and Lithium
    Authors: P.S. Krstic et al.
    Journal: The Journal of Physical Chemistry B 129, 11318 (2025)
    DOI: 10.1021/acs.jpcb.5c04245
  • Effects of size of an oxide layer on the surface properties of lithium irradiated by deuterium plasma
    Authors: P.S. Krstic et al.
    Journal: Nuclear Fusion 65, 074001 (2025)
  • Detailed studies of the processes in low energy H irradiation of Li and Li-compound surfaces
    Authors: P.S. Krstic et al.
    Journal: J. Appl. Phys. 134, 100902 (2023)
    DOI: 10.1063/5.0149502
Recent Consultation Contracts

Recent Consultation Contracts

  • Princeton University: Erosion, Re-deposition and Recycling of Li PFCs in LTX-beta, 2018-2026
  • Pennsylvania State University: Computational studies of physicochemical effects in tungsten mixed materials exposed to fusion plasma, 2021-2025
Contact

Start a conversation

Email: krsticps@gmail.com

Location: Ossining, NY, United States

Consultations: By appointment. Please include project scope, timelines, and any prior datasets or code.

Notes

DBA: TheoretiK is a sole proprietorship registered as Predrag Krstic dba TheoretiK.

Affiliations: Research outputs may list TheoretiK as the organizational identity.

Availability: Limited slots reserved for collaborations aligned with reproducibility and editorial integrity.

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