Our computational environment combines dedicated scientific workstations with access to scalable external and cloud resources. A curated software ecosystem supports quantum chemistry, molecular dynamics, materials modeling, data analysis and reproducible workflows across all project stages.
Local computational resources configured for intensive scientific calculations and molecular simulations.
Parallel workflows supporting quantum chemistry, molecular modeling and scientific data processing.
Computational protocols designed for GPU acceleration and scalable execution on external or cloud infrastructures when required.
Structured management of input files, trajectories, results and backups throughout the project lifecycle.
Ab-initio methods for molecular properties, reactivity, spectroscopy and mechanistic analysis.
ORCA · Gaussian · TURBOMOLE · xTB · CREST
Classical and enhanced-sampling platforms for conformational analysis, molecular interactions and dynamical processes.
GROMACS · LAMMPS · NAMD
Periodic electronic-structure and atomistic tools for surfaces, interfaces and solid-state systems.
VASP · Quantum ESPRESSO · VESTA
Reproducible Python workflows for scientific analysis, visualization and machine-learning-supported interpretation.
Python · Jupyter · NumPy · SciPy · pandas · Matplotlib · scikit-learn
Tools for molecular construction, structure preparation, trajectory inspection and graphical analysis.
VMD · Avogadro · Jmol
Scripted pipelines integrating system preparation, computation, analysis and scientific reporting.
Bash · Conda/Mamba · ASE · MDAnalysis · MDTraj · pymatgen · RDKit
We define the scientific question, project objectives and key computational requirements.
We identify the most appropriate computational methods, software tools and execution resources.
We execute optimized CPU- and GPU-based workflows and scale to external or cloud infrastructures when required.
We analyze results, create scientific visualizations and deliver clear, reproducible reports.
Dedicated and carefully maintained computational environments supporting molecular and materials modeling projects.
Integrated electronic-structure, molecular simulation, data-analysis and visualization methods for diverse scientific problems.
Transparent methodologies, validation procedures and structured data handling support reliable and reproducible results.
We can help you identify the most suitable methods, software tools and computational resources for accurate, efficient and reproducible results.