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@BOOK{Chihaia:1050182,
      key          = {1050182},
      editor       = {Chihaia, Viorel and Sutmann, Godehard},
      title        = {{M}olecular {S}imulations of {E}nergy {M}aterials},
      address      = {Basel},
      publisher    = {MDPI},
      reportid     = {FZJ-2025-05878},
      isbn         = {978-3-7258-5909-2},
      pages        = {134},
      year         = {2025},
      abstract     = {The continuous rise in global energy demand, together with
                      the depletion of conventional resources, places increasing
                      pressure on the scientific community to develop materials
                      that enable clean, efficient, and sustainable energy
                      generation, storage, and utilization. The phenomena
                      underlying these processes are inherently complex, often
                      occurring simultaneously across multiple spatial (from
                      atomic to macroscopic) and temporal (from femtoseconds to
                      years) scales. While experimental investigations remain
                      fundamental to the study of energy and environmental
                      systems, our understanding of material behavior under
                      extreme conditions—particularly at the microscopic
                      level—remains limited. Computational molecular science has
                      therefore become an indispensable complement, offering
                      powerful tools to analyze and describe the mechanisms
                      governing these phenomena.Molecular simulations, including
                      static calculations, Molecular Dynamics, and Monte Carlo
                      methods, rely on intra- and intermolecular forces determined
                      at quantum, classical, or coarse-grained levels. These
                      approaches provide essential insights into the structure and
                      dynamics of energy materials and help interpret experimental
                      data. The integration of particle-based and continuum
                      methods within multiscale frameworks further enhances our
                      ability to capture the hierarchical nature of processes in
                      energy and environmental materials. Collectively, these
                      computational methodologies form a vital foundation for
                      understanding, predicting, and optimizing the behavior of
                      energy materials.},
      cin          = {JSC},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {5111 - Domain-Specific Simulation $\&$ Data Life Cycle Labs
                      (SDLs) and Research Groups (POF4-511)},
      pid          = {G:(DE-HGF)POF4-5111},
      typ          = {PUB:(DE-HGF)3},
      url          = {https://juser.fz-juelich.de/record/1050182},
}