Unveiling the Structure and Dynamics of Ac3+ Ion in Aqueous Solution: Insight From Relativistic Hybrid Forces Molecular Mechanics Molecular Dynamics Simulations

ABSTRACT This work describes a molecular dynamics simulation study (MP2‐DKH2/MM) that explores the structural and dynamical properties of hydrated Ac3+ ions in an aqueous solution. Simulation results indicate that the ion formed three hydration shells. The hydrated Ac3+ had a first hydration shell c...

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Veröffentlicht in:	International journal of quantum chemistry 2024-08, Vol.124 (16), p.n/a
Hauptverfasser:	Abimanyu, Muhammad Aditya, Prasetyo, Niko, Pradipta, Mokhammad Fajar
Format:	Artikel
Sprache:	eng
Schlagworte:	Ac3 Aqueous environments Aqueous solutions Coordination numbers DKH2 Dynamic structural analysis Hydration Molecular dynamics Molecular structure QM/MM Relativistic effects Simulation Stretching structure and dynamics Water chemistry
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