Our company mission is to accelerate and enliven our client's research chemistry with accurate and actionable computational quantum chemical data. We serve our clients by delivering quickly, and at scale, key guiding metrics to reduce time-to-market and create clarity and direction for complex research challenges in the following areas:


Our team specializes in the following research challenges

  • Reaction mechanism elucidation / optimization

  • Kinetic observed rate modeling

  • Molecular design

  • Virtual screening and drug discovery

  • Molecular and spectroscopic property prediction

  • Materials modeling and design

  • Data and computation driven synthetic planning

  • Experimental execution of chemical synthesis

  • Experimental research on spectroscopic and electronic molecular properties

Get in Touch

For contract research queries, strategic partnerships, investment inquiries and media request


Automated Cloud-Based Quantum Chemistry to Meet Growing Big Data and Analytics Challenges

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Reaction Prediction and Optimization

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3D structural and Energetic Prediction

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Automated Advanced Property Prediction

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Multiscale Materials modeling

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Our Clients


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Key Company Highlights

ChemAlive is leading the data revolution in Chemistry. Here are just a few firsts from our company:

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  • Our growing database of quantum chemical molecular information is greater than 3 million molecules and 200 million structures

  • We were the first demo cloud-based interface for executing quantum chemical calculations. This is possible at demo.chemalive.com direct from 2D chemical drawings

  • We are the first integrated machine learning and data technology designed to accelerate access to quantum chemical data

  • We are unique in our ability to execute experimental and synthetic project based on our predictions


By delivering for our clients today ChemAlive is also preparing software solutions to serve the entire chemistry community tomorrow.

  • ConstruQt - Molecular design tool for high throughput quantum chemistry

  • InteraQt - Molecular dynamics with quantum chemical tuning for materials and structure-based design

  • ReaQt - Automatic reaction modeling for process design and mechanistic elucidation

  • SpeQtra - Spectroscopic prediction (UV-vis, NMR, IR, Raman, Redox)

Awards and Financial Support

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