About Us
AU Comput is a premier computational research company delivering advanced simulation, modeling, and data-driven solutions for experimentalists, academic researchers, industry laboratories, and students. Leveraging state-of-the-art methodologies such as Density Functional Theory (DFT), Molecular Dynamics (MD), and AI/ML-powered predictive modeling, we provide precise, reliable, and actionable insights into material properties, molecular interactions, and complex chemical processes. Our mission is to bridge the gap between theory and experiment, accelerating scientific discovery, optimizing research workflows, and enabling data-driven decision-making. With a focus on accuracy, reproducibility, and innovation, AU Comput empowers scientists and engineers to explore novel materials, validate experimental results, and drive technological advancement with efficiency and confidence.
Our Services
DFT Calculations
First-principles simulations for electronic, structural, and optical properties of materials.
Molecular Dynamics
Atomistic simulations to study temperature, pressure, and time-dependent behavior of systems.
Machine Learning & AI
Predictive models, property optimization, and materials informatics powered by data-driven methods.
Custom Projects
Tailored simulation and modeling solutions for experimentalists, industries, and educators.
Who We Work With
- Research Laboratories – high-throughput simulations and theoretical insights
- Experimental Scientists – computational validation and predictive modeling
- Students & Educators – affordable simulations and academic collaboration
- Independent Researchers – flexible, pay-per-project computational services
Expertise
Our team specializes in Density Functional Theory (DFT), Molecular Dynamics (MD), Machine Learning (ML), Artificial Intelligence (AI), and other advanced computational methods tailored for scientific research and industry applications.
Contact Us
Ready to collaborate or have a question? Reach out to our team.