Your Expert in Computer-Aided Chemistry

Your Expert in Applying Computational Chemistry

hBar Solutions ApS is an expert in computational chemistry and provides contract research and consultancy services, customized solutions and online services. We are particularly competent in employing atomic-scale simulations/molecular modeling to questions about chemical reactivity.

Consultancy and Contract Research

Solve chemical problems with computational chemistry

We can help you with solving your chemical problems using computational chemistry, either by letting us making the calculations (contract research) or by assisting you in how to do it (consultancy). See box to the left for our peak competencies.

Customized solutions

Save time and resources on automating procedures

Insufficient CPU capicity or too much repetitive time consuming and tedious work with the calculations you want? Contact us to see if we can come up with a simplified solution.

Our Web Service hBar Lab

Running calculations in the cloud

Our computational chemistry platform makes it easy for users to calculate molecular properties and perform energy calculations and structure optimizations with state-of-the-art methods and without the need for investments in software and hardware.

Our Peak Competencies

Chemical synthesis

  • Solvent effects
  • Reaction Mechanisms
  • Product Optimization


  • Homogeneous Catalysis
  • Enzyme Catalysis
  • Heterogeneous Catalysis


  • Open Source Software
  • Cloud Computing
  • Web Applications

Science and Technology

Molecular Modeling

In solving problems for our clients we make extensive use of Molecular Modeling. This includes the following techniques:

  • Quantum Chemistry
  • Molecular Mechanics
  • Solvent Calculations
  • Molecular Dynamics
  • QM/MM
  • Free Energy Calculations