Resonac Validates Next-Generation Computional Chemistry Technology for Real-World Materials Development Through Collaboration with QC Ware
- Transition state calculations, a key to chemical reaction analysis, performed approximately 28 times faster thanconventional methods, contributing to improved efficiency in semiconductor materials development -
August 04, 2026
Resonac Holdings Corporation
Resonac Corporation (President and CEO: Hidehito Takahashi, hereinafter “Resonac”) has demonstrated that transition state*1 (hereinafter “TS”) calculations, which have been difficult to perform for large-scale chemical reaction systems, can be completed approximately 28 times faster than with conventional methods*2. In a demonstration*3 involving a reaction system related to Magnetic Molding Compound*4, a calculation that previously required approximately 250 minutes using a conventional method was completed in less than nine minutes. The demonstration utilized Promethium, a quantum chemistry calculation*5 platform*6 developed by QC Ware Corp., a U.S.-based company specializing in quantum computing technologies.
Building on these results, Resonac plans to apply this technology to the exploration of a wide range of material candidates, including semiconductor materials, and to the analysis of reaction mechanisms, with the goal of improving R&D productivity and shortening development cycles.
In the development of chemical materials, particularly semiconductor materials, there is an increasing demand to create higher-performance materials more rapidly, making the use of materials simulation increasingly important. However, while quantum chemistry calculations—one of the key methods used in materials simulation—can accurately predict the properties of substances and reaction mechanisms, calculations involving large molecular systems require significant computational resources and can take a considerable amount of time , making simulations within practical timeframes difficult. Although efforts have been made to accelerate calculations through the use of supercomputers and improvements in hardware performance, limitations in current quantum chemistry calculation algorithms*7 have made it difficult in some cases to achieve the computational speed required for practical applications.
Since the early stages of Promethium's commercial availability in 2023, Resonac has continuously evaluated the platform through real-world materials development use cases, assessing its applicability to materials R&D and its potential for practical deployment. Through close collaboration, Resonac identified functional requirements for R&D from the perspective of materials development, including needs for functions such as vibrational calculations that are important for analyzing chemical reactions. Based on these, QC Ware implemented the algorithms and optimized the computations for high-performance GPU*8 architectures. These efforts confirmed that TS calculations for large molecular systems can be completed in significantly less time while maintaining accuracy comparable to calculations performed using conventional computational methods. For example, in a demonstration analyzing reactions in Magnetic Molding Compound, the calculation was completed in less than one‑twenty‑eighth of the time required by conventional methods.
Because chemical reaction pathway analysis typically requires repeating such calculations many times, reducing computation time enables reaction pathways to be analyzed more quickly and significantly improves the efficiency of materials discovery.
In addition, the platform is designed with the future practical use of quantum computers in mind. As quantum computers mature into practical computational resources, simulations performed on conventional computers could be transitioned more seamlessly, potentially enabling further acceleration of quantum chemistry calculations. Resonac will continue to evaluate and leverage next-generation computing technologies, including quantum computing, to advance materials discovery.
Through collaboration with external partners, Resonac will continue to pursue cutting-edge technologies in materials development and enhance the speed and efficiency of materials innovation, thereby further strengthening its competitiveness and leadership in advanced materials innovation.
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*1 A transient intermediate state that occurs as reactants transform into products in a chemical reaction. It represents the energy barrier of the reaction. Because it is a short-lived intermediate state, it is difficult to observe directly, but its structure and properties can be estimated through computational methods, making it important for reaction analysis.
[About QC Ware]
QC Ware is a quantum and classical computing software and services company focused on delivering enterprise value through cutting edge computational technology. With specialization in machine learning and chemistry simulation applications, QC Ware develops for both near-term quantum and state-of-the-art classical computing hardware. QC Ware's team is composed of some of the industry's leading experts in quantum and classical computing. Promethium is QC Ware’s flagship high-performance GPU accelerated quantum chemistry platform for chemical, materials and pharmaceutical discovery. QC Ware also organizes Q2B, a global series of conferences for industry, practitioner, and academic quantum computing communities.
QC Ware Corp. https://www.qcware.com/
Promethium, by QC Ware. https://promethium.qcware.com
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