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Automatic workflow for locating transition states for elementary reactions



Transition states are essential in many materials science applications: predicting reactivity, understanding reaction mechanisms, designing and optimizing catalysts, predicting outcomes of various competing reactions, and more. Locating a transition state (TS) is necessary for computing the activation energy of a reaction, and thereby the reaction rate, and it is unique to computation meaning that the transition state cannot be “found” in the lab.

AutoTS is an automated workflow to find transition states, particularly for elementary, molecular reactions. AutoTS requires only the structures of the reactants and the products as input, and then automates the search process to obtain the transition state and the reaction energetics.

AutoTS Graphic illustration chart

Key Capabilities

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Perform iterative transition state searches, finding intermediates that connect reactants and products 
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Optimize reactants and products, determine breaking and forming bonds
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Allow for frozen atoms, spectator, and catalytic solvent molecules
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Establish correspondence between atoms in the reactants and products, and generate a transition state guess
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Print the potential energy surface diagram showing the transition state barrier
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Perform conformational searches on reactant, product, and transition state structures, outputting reaction energetics for improved accuracy
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Benefit from a library of transition state templates, speeding up transition state calculations for known reactions
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Allow for prediction of optional IRC (intrinsic reaction coordinate)
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Locate “proton shuttles” for any specified number of protic molecules involved

Broad applications across
materials science research areas

Get more from your ideas by harnessing the power of large-scale chemical exploration
and accurate in silico molecular prediction.

Polymeric Materials
Complex Formulations
Catalysis & Reactivity
Consumer Packaged Goods
Organic Electronics
Energy Capture & Storage
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Training & Resources

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