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psi represents a wavefunction, a mathematical description of the quantum state of a system

IDComps

IDComps provides a cutting-edge computational service related to chemical process optimization.

We offer simulation services to companies, academic laboratories, and organizations in the chemistry sector involved in R&D in fields such as catalysis, electrochemistry, nanochemistry, Organic chemistry, and more.

 

We aim to minimize the scope of conditions, reagents, and parameters involved in chemical research in order to produce a more efficient research strategy.   

Image by D koi

TECHNOLOGY

Our computing services are run on High-Performance Computing (HPC) server with up to 1584 CPUs operating in parallel. 

 

With these facilities, we provide DFT calculation by VASP (Vienna Ab initio Simulation Package) software and visualization images by VESTA software. In addition, we provide Gaussian software calculations.

Science Lab

The best way to predict the future is to create it

Abraham Lincoln

SERVICES

Adsorption energy calculation

Adsorption energy
calculation

Activation energy & transition state imaging

Activation energy & transition state imaging

Reaction energy calculation

Reaction energy calculation

Full reaction mechanisms path

Building full reaction mechanisms path

Molecular orbitals and graphs plot calculations 

Molecular orbitals and graphs plot calculations 

Bader charge analysis

Bader charge analysis

Zero point energy (ZPE) calculation

Zero point energy

Solvent effect calculation

Solvent effect

Consultation service

Consultation

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