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Solution
Use-Case Modules
Explore the potential of machine-learning solutions powered by multiscale atomistic simulations. Benefit from decades of computational know-how and deep scientific expertise, all curated and tailored to tackle your specific R&D challenges. From battery materials to alloys, from hydrogen fuel cells to polymers: Your challenge, your tool. Choose the Use-Case module and boost your R&D success.
Battery Developer
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Shorter charging times, higher energy and power densities—QuantistryLab’s multiscale simulations enable prediction, optimization, and design, from atoms and molecules to macroscopic properties.
Catalyst Explorer
Screen the material space, rationalize heterogeneous catalysis processes, and investigate key chemical and physical phenomena. QuantistryLab provides invaluable digital support to efficiently address your challenges in catalysis and hydrogen fuel cells R&D.
Alloy Designer
Quantify the effects of dopants, characterize compositions and structural modifications, and identify the best material candidates with the desired properties. Guide your experimental intuition with QuantistryLab.
Polymer Explorer
Predict key properties of polymers and explore the effects of cross-linking and environmental conditions. Determine the dynamical behavior of your system, stability, and adhesion with chosen surfaces.
Lubricant Optimizer
Optimize formulations, rationalize the additive effects, or quantify chemical/physical properties. With QuantistryLab, you can simulate a variety of experimental scenarios with just a few clicks.
Optics Simulator
Simulate the effects of dopants, compositions, and structural modifications on the optical response of solid-state systems. Discover, design, and optimize semiconductor materials for desired industrial applications.
Digital Organic Chemist
From synthesis to characterization, from reaction discovery to spectral fingerprinting, QuantistryLab’s multiscale simulations are the ideal digital companion for every organic chemist.
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QuantistryLab
All You Need Is a Web Browser
Dive deep into the atomistic world with QuantistryLab, where quantum chemistry meets multiscale simulations. Effortlessly choose from more than 100 million molecular and material structures and run your own simulations. Generate custom data to train your machine learning models, or explore cutting-edge quantum simulations to enhance your R&D breakthroughs. Drag&Drop, Click&Simulate.
Our Partners
Trusted by Industry Leaders
The rapid insights gained from Quantistry were beyond our expectations. It's rare to find a chemical simulation platform that so quickly becomes integral to our R&D work in battery materials.
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From Quantum to AI
Discover. Predict. Design.
Click&Simulate
Instantly access a broad spectrum of millions of chemical and material structures or upload your own customized model. You are now set to select and run your multiscale simulations—all with just a click.
All You Need is a Web Browser
From the precision of quantum mechanics to the expansive scope of classical physics, and the insights driven by machine learning, harness the power of chemical and material predictions—no coding, no hassle.
From Quantum to AI
Dive deep into the atomistic world with QuantistryLab, where quantum meets multiscale simulations and AI. From atoms and electrons to complex systems, predict with quantum chemistry's precision, explore with force-field-based simulations, discover & design with AI.
Resources
Latest From Quantistry
Optimization of Plasticizer Properties | QuantistryLab Viscosity Simulations
The viscosity of a plasticizer is of major importance to its efficiency. In this use case, QuantistryLab is used to model a commercial plasticizer and predict its viscosity using molecular dynamics simulations.
Simulation Tools for Electrolyte Characterization with QuantistryLab
Optimizing electrolyte formulation is essential to the development of high-performance batteries. QuantistryLab offers multiple simulation tools to investigate key properties of an electrolyte formulation that can be integrated in battery R&D workflows to reduce costs and development time.
Calculating the Density of Electrolyte Formulations | QuantistryLab Multiscale Simulations
The density of the electrolyte is a reliable measurement used in battery quality control to ensure the composition follows all manufacturing requirements. This use case showcases how QuantistryLab simulations accurately calculate the density of multiple combinations of typical electrolyte solvents.
Optimizing Open Circuit Voltage of Electrode Materials | QuantistryLab Battery Developer
The open circuit voltage (OCV) is a key property of a battery’s electrodes that determines its energy density. This use case shows how QuantistryLab’s simulations can be used to investigate and optimize the OCV of electrode materials.