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@ARTICLE{Chihaia:1050181,
      author       = {Chihaia, Viorel and Sutmann, Godehard},
      title        = {{M}olecular {S}imulations of {E}nergy {M}aterials},
      journal      = {Molecules},
      volume       = {30},
      number       = {21},
      issn         = {1420-3049},
      address      = {Basel},
      publisher    = {MDPI},
      reportid     = {FZJ-2025-05877},
      pages        = {4270},
      year         = {2025},
      note         = {ISSN 1420-3049 not unique: **2 hits**.},
      abstract     = {The accelerating demand for energy, coupled with the
                      ongoing depletion of conventional energy resources and
                      environmental problems, poses a critical challenge to the
                      scientific community. Addressing this challenge requires the
                      development of innovative materials capable of generating,
                      converting, storing, and utilizing energy in ways that are
                      both sustainable and environmentally benign. Understanding
                      these complex systems—spanning diverse phenomena and
                      interacting across multiple spatial (from atomic to
                      macroscopic) and temporal (from femtoseconds to years)
                      scales—demands an integrated scientific approach. While
                      experimental research remains essential in uncovering the
                      behavior of energy materials, especially under harsh
                      environmental conditions, many microscopic-scale mechanisms
                      remain poorly understood. This is where molecular-level
                      computational simulations can play an important role.
                      Advances in computer molecular sciences now offer powerful
                      methods for probing the structure, dynamics, and reactivity
                      of materials at the atomic and molecular levels,
                      complementing experimental findings and offering predictive
                      insights. In particular, molecular
                      simulations—encompassing static modeling, molecular
                      dynamics, and Monte Carlo methods—enable the exploration
                      of energy materials under various conditions. These
                      approaches can operate across quantum, classical, and
                      coarse-grained frameworks, each providing valuable
                      perspectives on intra- and intermolecular forces. Quantum
                      mechanical methods reveal critical details of electronic
                      structure, which underpin macroscopic properties and device
                      performance, while atomistic and coarse-grained simulations
                      offer scalable insights into larger systems and
                      longer-time-scale processes. To fully capture the multiscale
                      nature of energy materials, there is a growing need to
                      integrate particle-based methods with continuum models
                      through multiresolution and multiscale approaches. Such
                      hybrid strategies promise to deepen our understanding of the
                      fundamental phenomena governing the behavior of materials in
                      real-world energy and environmental applications.This
                      Special Issue aims to highlight recent advances in
                      atomic-scale simulation methods and their application to
                      energy materials science. Contributions demonstrate how
                      computational tools provide crucial insights into the
                      design, characterization, and optimization of materials for
                      a sustainable energy future.},
      cin          = {JSC},
      ddc          = {540},
      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)16},
      doi          = {10.3390/molecules30214270},
      url          = {https://juser.fz-juelich.de/record/1050181},
}