Computational Chemistry & Battery Research

I study molecular behavior in batteries through simulation, automated reaction discovery, and machine-learning potentials.

DFT comparison of FSI, TFSI, DFTFSI, and DME: molecular structures, lithium binding free energies, and isolated-molecule electrochemical windows. — DFT molecular descriptors from my thesis. Isolated-molecule values are not bulk electrolyte stability windows. Manuscript in preparation. Open full-size figure

Molecular Modeling of Battery Electrolytes

Understanding how solvation structure, ion transport, and electrolyte stability emerge from molecular interactions.

DFT · Molecular dynamics · Ion transport

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Automated Reaction Discovery

Exploring decomposition pathways and connecting individual reaction events into interpretable networks.

EnsembleMTD · Enhanced sampling · Reaction networks

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Machine-Learning Force Fields

Connecting reference electronic-structure calculations with machine-learning potentials for atomistic simulations.

MACE · DFT datasets · Atomistic simulation

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Publications & Scientific Contributions

Journal publications, manuscripts, conference contributions, and collaborations with experimental researchers.

Publications · Manuscripts · Collaboration

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Published research

Weakly coordinating solvents

2025 · Published

Design of Fluorine-Free Weakly Coordinating Electrolyte Solvents with Enhanced Oxidative Stability

Lennart Wichmann, Adil Aboobacker, Steffen Heuvel, Felix Pfeiffer, Robert-Tobias Hinz, Frank Glorius, Isidora Cekic-Laskovic, Diddo Diddens, Martin Winter, and Gunther Brunklaus

Angewandte Chemie International Edition 64, e202506826

Co-author · DFT and molecular-dynamics simulations and analysis

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Co-diluents for safer batteries

2026 · Published

Heat Transfer Fluids as Co-Diluents in Localized High-Concentration Electrolytes for High-Rate Lithium Metal Batteries With Enhanced Safety

Dominik Weintz, Adil Aboobacker, Andrew Dopilka, Felix Pfeiffer, Anne Hockmann, Uta Rodehorst, Christian Wölke, Monika Schönhoff, Robert Kostecki, Diddo Diddens, Martin Winter, and Isidora Cekic-Laskovic

Angewandte Chemie International Edition 65, e3797296

Co-first author · Dominik Weintz and Adil Aboobacker contributed equally

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My computational contributions include DFT and molecular-dynamics simulations, analysis, validation, and scientific writing. Ongoing work is marked separately from published articles.