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Computer Simulations

Companies Computer Simulations

Quantistry GmbH, Germany

At Quantistry, we develop the next level of chemical simulations, powered by quantum simulations and artificial intelligence. Our cloud-based solution gives our customers a significant competitive advantage by simplifying and accelerating the development of chemical and pharmaceutical products. more

News Computer Simulations

  • Making stable molecules reactive with light

    Researchers at Linköping University have used computer simulations to show that stable aromatic molecules can become reactive after absorbing light. The results, published in the Journal of Organic Chemistry, may have long-term applications in such areas as the storage of solar energy, pharmacology, more

  • In simulation of how water freezes, artificial intelligence breaks the ice

    A team based at Princeton University has accurately simulated the initial steps of ice formation by applying artificial intelligence (AI) to solving equations that govern the quantum behavior of individual atoms and molecules. The resulting simulation describes how water molecules transition into so more

  • Quantum chemistry on the test bench

    In the future, more and more drugs, materials and catalysts will be designed, tested and developed using computer simulations alone. However, this will require algorithms that are accurate enough to predict real-life chemistry. One particular example is catalysis, where elementary rate constants (th more

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