Reaction pathway exploration and energy analysis for petrochemicals using 'Gaussian'
Gaussian
Cutting-edge computational chemistry technology that supports process optimization.
In the field of petrochemicals, a precise molecular-level understanding is required for the optimization of chemical reactions and the development of new materials. Particularly, identifying reaction pathways, designing catalysts, and predicting physical properties are essential for process optimization. Existing methods may encounter limitations in computational cost and accuracy when addressing these challenges. The chemical calculation software 'Gaussian' provides cutting-edge techniques for electronic state calculations and computational chemistry models, supporting the resolution of these issues. 【Application Scenarios】 - Exploration of reaction pathways and energy analysis - Optimization of molecular structures in catalyst design - Prediction of physical properties of new materials - Simulation of reaction conditions 【Benefits of Implementation】 - Increased efficiency in process development - Optimization leading to cost reduction - Acceleration of research and development
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basic information
【Features】 - Acceleration through GPU-based parallel computing - Inclusion of new DFT functionals (M08HX, MN15, MN15L, PW6B95, PW6B95D3) - Support for anharmonic vibrational analysis (DCPT2, HDCPT2 methods, etc.) - Support for NBO7 - Extensibility via Python interface □ List of Functions □ (Go to the HyLinks page) https://www.hulinks.co.jp/software/gaussian/#function
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□Request a Quote Here□ (Go to the Hyulinks page) https://www.hulinks.co.jp/software/gaussian/#price
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Applications/Examples of results
There are numerous implementation results in university and corporate research departments. It operates not only on cluster servers and supercomputers but also has cases where it is implemented on desktop servers. □ Please take a look at the catalog □ - General-purpose quantum chemistry calculations / Pre-post programs 'Gaussian/GaussView' - Detailed version of Gaussian_GaussView
Line up（1）
| Model number | overview |
|---|---|
| GaussView 6 | https://www.hulinks.co.jp/software/gaussview/ |
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Company information
Even in a rapidly changing world, the philosophy of HuLinks has not changed since its founding. The greatness of humanity lies in our ability to think, create, and carve out a new tomorrow. We aim to contribute to society by providing carefully selected solutions that support this remarkable human ability—intellectual creation—while also offering a more comfortable environment and enhancing productivity.
