Papers matching “quantum computing simulation” 6
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Non-Covalent Forces in Naphthazarin—Cooperativity or Competition in the Light of Theoretical Approaches2021 International Journal of Molecular Sciences article Chemistry Crystallography and molecular interactions Open access
Aneta Jezierska, Kacper Błaziak, Sebastian Klahm, Arne Lüchow, Jarosław Jan Panek
9citations -
Automatic Potential Energy Surface Exploration by Accelerated Reactive Molecular Dynamics Simulations: From Pyrolysis to Oxidation Chemistry2023 The Journal of Physical Chemistry A article Chemistry Advanced Physical and Chemical Molecular Interactions
Wassja A. Kopp, Can Huang, Yuqing Zhao, Peiyang Yu, Felix Schmalz, Lukas Krep, +1 more
11citations -
A Multiscale Approach for Estimating Permeability and Migration of Large Permeants through Poly(Phenylene Ether)2021 Macromolecular Theory and Simulations article Chemistry Advanced Physical and Chemical Molecular Interactions
Augustinus J. M. Sweere, Bhaskar Patham, Vijayakumar Sugur, Jan‐Willem Handgraaf, Patrick A. Rodgers
1citations -
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
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