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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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Reducing Development Cycles in High-Voltage Battery Electrolytes

Download whitepaper High-voltage cathodes like LiNiₓMnᵧO_z (LNMO) offer fast lithium transport, thermal stability, and a cobalt-free path forward but electrolyte instability above 4.3 V limits performance. Traditional additive discovery is slow, resource-intensive, and often trial-and-error. In our latest white paper, developed with Morrow Batteries, we present a predictive computational–experimental workflow to accelerate electrolyte additive screening. Predictive…

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Accelerating Ionic Liquid Electrolyte Development with Molecular Simulations

Download whitepaper Ionic liquids (ILs) are emerging as promising electrolytes for next-generation lithium-metal batteries, offering high stability, non-flammability, and broad electrochemical stability windows. Yet their high viscosity and strongly correlated ion motion can limit conductivity, especially at high salt concentrations or low temperatures. Traditional experimental approaches struggle to explore this complex design space efficiently. At…

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From Molecules to Full Cylindrical Cells: Coupling Atomistic Simulations and Battery Modeling

Download whitepaper Accurate electrolyte transport data are essential for predictive battery modeling, yet obtaining them experimentally remains one of the most persistent challenges in electrochemistry. Properties such as ionic conductivity, diffusivity, and transference number are difficult to measure reliably, and reported values in the literature can differ significantly. Even established experimental methods can produce contradictory…

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Apply to the Compular Scholarship program!
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At Compular, we believe the next breakthroughs in materials science and molecular modeling come from researchers with bold ideas. That’s why we’re excited to launch the Compular Scholarship Program — a unique opportunity for academic researchers to access Compular Lab, our platform for automated, advanced molecular simulations. What the Scholarship Offers Selected researchers will receive:…

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Calculating Redox Potentials Made Simple with Compular Lab

Predicting redox potentials is a cornerstone of electrochemical research. Whether you are designing electrolytes, screening additives, or modeling catalysts, accurate redox data can reveal how molecules behave under realistic electrochemical conditions. Yet, the process is often complex, requiring careful setup of density functional theory calculations (DFT) calculations, reference corrections, and thermodynamic cycles. Compular Lab streamlines…

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