Webinar – Predicting Electrolyte Stability Windows from First Principles
Last week, we hosted a webinar on Predicting Electrolyte Stability Windows from First Principles. In the session, we explored how to identify which component in an electrolyte is likely to fail first, and at what voltage, using a fully computational workflow. This can help reduce early-stage trial-and-error and give faster direction during formulation work. The…
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Benchmarking Calculated Redox Potentials Across 155 Organic Molecules
Accurate oxidation and reduction potentials are central to electrolyte design, photoredox catalysis, and electrochemical stability screening, yet measuring them experimentally for every candidate of interest is slow and resource-intensive. Computational prediction offers a scalable alternative, provided the method is accurate enough to be chemically useful. The benchmark To validate our redox-potential workflow, we turned to…
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Choosing the Right Ionic Conductivity Formalism for High-Throughput IL Electrolyte Screening
When you run molecular dynamics simulations of ionic liquid (IL) electrolytes, you eventually have to answer a deceptively simple question: how should I calculate ionic conductivity from my trajectories? Two well-established routes exist: the Nernst–Einstein (NE) formalism and the rigorous Onsager formalism. The choice between them directly affects accuracy and throughput, especially at the high…
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Compular Featured in a Battery Modelling Article from Intercalation Station
Compular has been highlighted in Part I and Part II of “A ‘Who’s Who’ Guide to Battery Modeling Software in 2026” published by Intercalation Station. The two-part series accompanies insights from the 2025 Annual Battery Report released by the Volta Foundation, a 767-page industry-wide report compiled by more than 120 battery professionals. Part I of…
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The Electric Double Layer: Decoding the Birthplace of the SEI
In the quest for better batteries, the Electric Double Layer (EDL) has emerged as one of the most critical frontiers. While bulk electrolyte properties often dominate discussions, the real action unfolds within just a few nanometers where the liquid electrolyte meets the solid electrode. The structure of this interfacial region governs interfacial resistance, capacitance, and…
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Compular at the EIC Corporate Day with Merck Group
We are excited to share that Compular was part of the EIC Corporate Day hosted by Merck Group in Darmstadt, Germany. Our Chief Business Development Officer, Soniya Rao, represented Compular and showcased our cloud-based molecular-scale simulation platform enabling rapid digital screening of chemistries, solvents, and materials to accelerate sustainable materials discovery. This event brought together…
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