Papers matching “computational optimization” 11
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Assessment and optimization of the fast inertial relaxation engine (fire) for energy minimization in atomistic simulations and its implementation in lammps2020 Computational Materials Science article Chemistry Advanced Physical and Chemical Molecular Interactions Open access
Julien Guénolé, Wolfram G. Nöhring, Aviral Vaid, Frédéric Houllé, Zhuocheng Xie, Aruna Prakash, +1 more
242citations -
Structure over States: Planarity, Not Energy, Dictates Photoactivation in Ru(II) PACT Agents2025 Journal of the American Chemical Society article Chemistry Photochemistry and Electron Transfer Studies Open access
Matthijs L. A. Hakkennes, Irene Regeni, Yurii Husiev, Valeriia D. Andreeva, Maxime A. Siegler, Francesco Buda, +1 more
8citations -
Development of an algorithm and software for modeling the structure and mechanical behavior of aerogels2025 Bulletin of the National Technical University «KhPI» Series Dynamics and Strength of Machines article Chemistry Aerogels and thermal insulation Open access
Valeriia Rykova, Kseniia Potopalska, Rasul Abdusalamov, Олексій Водка, Mikhail Itskov
0citations
11 results