Announcing the Launch of Promethium's Chemical Reaction Suite

We are excited to announce the launch of Promethium's Chemical Reaction Suite, a set of workflows and tools that enable you to simulate, study, and optimize chemical reactions with ease.

Whether you're evaluating catalyst options to optimize a synthesis process or calculating relative reaction rates to predict product yields, the Chemical Reaction Suite is a highly accurate and user-friendly way to model these reactions. Leveraging high-accuracy Density Functional Theory (DFT) and the speed of NVIDIA GPUs, Promethium delivers precise results and makes it all accessible via an intuitive, web-based graphical user interface and a robust API (Application Programming Interface).

What’s New in the Chemical Reaction Suite:

• Relaxed Scan Workflow: Explore the potential energy surface (PES) of a reaction by systematically adjusting molecular geometries.
• Chebyshev Splines Algorithm: Achieve more reliable reaction path optimizations with higher convergence and success rates.
• Reaction Pathway Analysis Tool: Visualize and compare the energy changes across reaction steps and different reaction paths.
• Enhanced Workflow Interoperability: Seamlessly transition between workflows, reducing setup time and increasing efficiency.

Expanding on Existing Features

These new features build on Promethium’s existing suite of powerful tools:

• Constrained Geometry Optimization workflow
• Chemical Reaction workflows: Reaction Path Optimization, Transition State Optimization, and Reactant-Product Transition State Optimization
• Additional calculations:
  • Vibrational Frequencies: Verify the accuracy of the predicted transition state structure.
  • Thermodynamic Properties: Calculate key reaction properties such as the Reaction Energy and Activation Energy in terms of changes in Gibbs Free Energy, Enthalpy, and Entropy.
  • Infrared (IR) and Raman Intensities: Predict spectra to assist in the characterization of synthesis products.

A Deep Dive Into the New Features

1. Relaxed Scan Workflow

The Relaxed Scan workflow allows you to systematically explore a potential energy surface through a series of geometry optimizations; you can modify bond lengths, bond angles, torsion angles, and other attributes related to geometries to investigate how these changes impact molecular energy. This capability makes the Relaxed Scan workflow an essential tool for understanding reaction mechanisms, identifying stable geometries, and predicting transition state structures. By generating a detailed energy profile, it offers valuable insights into the dynamic behavior of molecular systems, helping you pinpoint key structural changes along reaction pathways.

2. Chebyshev Splines: A New Algorithm for Reaction Path Optimization

Promethium’s proprietary Chebyshev Splines algorithm significantly improves the optimization of reaction paths, which are used to predict transition state structures and calculate reaction energies. It offers higher success and convergence rates compared to traditional approaches like the Nudged Elastic Band (NEB) method. By providing a highly accurate calculation of the Intrinsic Reaction Coordinate (IRC), Chebyshev Splines allow for more reliable and precise modeling of chemical reactions, ensuring smoother and more efficient simulations of complex reaction pathways.

3. Reaction Pathway Analysis Tool

The Reaction Pathway Analysis Tool enables you to easily visualize a chemical reaction’s elementary steps and compare multiple (sometimes parallel) reaction pathways in terms of changes in energy: thermodynamic energy such as Enthalpy or Gibbs Free Energy, or total electronic energy. You can plot individual steps within a single reaction pathway or perform a side-by-side comparison of multiple pathways involving different mechanisms or reactants. This functionality provides deeper insights into reaction dynamics and helps you identify the most efficient synthesis route.

To create a visualization, simply select the workflows that represent the elementary steps of your reaction, and the tool will automatically generate a detailed reaction pathway plot. This streamlined process enables quick and accurate comparisons, enhancing your ability to visualize chemical reactions.

4. Enhanced Workflow Interoperability

The Chemical Reaction Suite also introduces enhanced interoperability across workflows, streamlining your simulation process and reducing setup time. We've expanded the range of output structures for specific workflows and introduced a new input option for chemical reaction workflows, making multi-step reaction modeling simpler and accelerating calculations.

Critical points—such as local minima, maxima, or a transition state structure approximation—are automatically detected, and their corresponding structures are saved as individual files in the results. These files are included in the results folder and can be easily downloaded or exported to the Data Explorer for further analysis. This functionality is available for the Relaxed Scan and Reaction Path Optimization workflows.

These critical point structures can then be used as the starting points for subsequent workflows. For example, you can take an approximate transition state from a Reaction Path Optimization workflow and refine the structure in a Transition State Optimization workflow. Alternatively, results from a Relaxed Scan workflow can be used as the reactant or product in a Reactant-Product Transition State Optimization workflow.

Additionally, you can now start a Reaction Path Optimization or Reactant-Product Transition State Optimization workflow from an existing reaction path, rather than starting from scratch with reactant and product structures.

These improvements make it easier to model reaction pathways and facilitate smoother transitions between different stages of reaction analysis, enhancing both the efficiency and accuracy of your chemical simulations.

Unlocking New Possibilities in Chemical Reaction Modeling

The Promethium Chemical Reaction Suite opens up new possibilities for chemical reaction modeling, providing researchers with a powerful, efficient, and accurate toolset. With state-of-the-art algorithms and improved integration across workflows, this suite is designed to meet the demands of studying complex chemical reactions.

To learn more about the Chemical Reaction Suite, sign up for the upcoming webinar or see the new tutorials we’ve added.