QuantistryLab for Catalysis and Hydrogen Fuel Cells

Catalysis and hydrogen fuel cells play a vital role across industries, such as transportation and renewable energy. QuantistryLab provides invaluable support for addressing critical challenges in these fields by enabling material space screening and the rationalization of catalytic processes.

Unleash the Power of Leading-Edge Technology

QuantistryLab is the world’s most intuitive cloud-native chemical simulation platform. Tailored for the design and discovery of novel chemicals and materials, QuantistryLab makes R&D intuitive, data-driven, and impactful. Move beyond traditional chemical simulation software and boost your R&D success. From Quantum to AI.

High-Throughput Screening

Screen catalysts as a function of composition, dopant nature and amount. Rationalize the structure-property relationship through key descriptors, such as reaction and adsorption energetics, adhesion and diffusion dynamics.

Catalysis and Reactivity

Optimize the electronic structure of catalysts. Rationalize and enhance catalyst efficiency for fundamental reactions involving hydrogen and oxygen. Predict reaction pathways, activation energies, and the effects of surface modifications.

Uptake and Release

Explore the interplay between hydrogen and storage materials. Simulate adsorption energies, storage capacities, and the reversibility of hydrogen uptake and release. Gain insights into the energetics of hydrogenation and dehydrogenation processes.

The New Way to R&D

Powerful simulations for every Use-Case.
Discover the Use-Case Modules that will help you make breakthrough discoveries.

Accesibility

Instantly access a broad spectrum of chemical and material structures, and run your own multiscale atomistic simulations—all with just a click.

Expertise

Expertise - From Quantum to AI. Predict with the precision of quantum chemistry. Explore with multiscale simulations. Discover and design with AI.

Cloud-Native

All you need is a web browser. Harness the power of multiscale atomistic simulations. No coding, no hassle.

Choose Your Use-Case

Energy Storage and Battery Materials

Shorter charging times, higher energy and power densities—QuantistryLab’s multiscale simulations enable prediction, optimization, and design, from atoms and molecules to macroscopic properties.

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Electrode materials
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Electrolyte components and formulations
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Electrode-electrolyte processes
Electrode Screening
Property Predictions
Electrolyte Screening
Electrolyte Stability
SEI Simulations
Coating Effects
Material Optimization
Material Design
Structure Explorer
Defects & Doping
Enviromental Effects
Ion Diffusion
Conductivity
Environmental Effects

Metals, Alloys & Ceramics

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.

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High-throughput screening
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Temperature and thermodynamics
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Complex models and dynamics
Alloy Screening
Density of States
Surface Processes
Segregation Energies
Mechanical Properties
Thermodynamics
Convex-Hull Profiling
Conductivity
Structure Explorer
Dislocation Processes
Temperature Effects
Ion Diffusion
Dynamical Behaviour
Alloy Optimization
Defects & Doping

Catalysis and Hydrogen Fuel Cells

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.

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Heterogeneous catalysis
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Reactivity and characterization
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Material space screening
Homogenous
Heterogeneous
Structure Explorer
Defects & Doping
Reaction Explorer
Dynamical Behaviour
Reaction Discovery
High-Throughput
Spectral Fingerprints
Surface Processes
Enviromental Effects

Digital Organist 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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Reaction discovery and pathway characterization
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Machine-learning-based retrosynthesis and product prediction
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Temperature-dependent spectral fingerprinting
Homogenous
Heterogeneous
Structure Explorer
Defects & Doping
Reaction Explorer
Dynamical Behaviour
Reaction Discovery
High-Throughput
Spectral Fingerprints
Surface Processes
Enviromental Effects

Optics and Semiconductors

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.

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Material discovery and optimization
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Electronic features
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Optical response
Material Space Explorer
Density of States
Thermodynamics
Defects & Doping
Material Design
Material Optimization
Material Stability
Spectrum Analyzer
Spectral Fingerprints

Polymers

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.

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Cross-linking and environmental effects
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Stability and reactivity
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Adhesion on surfaces and organic matrices
Cross-Linking Effects
Molecular Diffusion
Property Predictions
Mechanical Properties
Glass Temperature
Dynamical Behaviour
Environmental Effects
Viscosity
Thermal Properties
Conductivity
Chemical Stability
Heat Capacity
Transport Properties

Lubricants

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.  

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Formulation Optimization and Screening
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Surface adhesion and surface processes
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Stability and reactivity
Cross-Linking Effects
Molecular Diffusion
Property Predictions
Mechanical Properties
Glass Temperature
Dynamical Behaviour
Environmental Effects
Viscosity
Thermal Properties
Conductivity
Chemical Stability
Heat Capacity
Transport Properties
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