TY  -  
T1  - Hydration of Atmospheric Molecular Clusters III : Procedure for Efficient Free Energy Surface Exploration of Large Hydrated Clusters 
SN  -  /  
UR  - http://hdl.handle.net/10138/330315 
T3  -  
A1  - Rasmussen, Freja Rydahl; Kubecka, Jakub; Besel, Vitus; Vehkamäki, Hanna; Mikkelsen, Kurt V.; Bilde, Merete; Elm, Jonas 
A2  -  
PB  -  
Y1  - 2020 
LA  - eng 
AB  - Sampling the shallow free energy surface of hydrated atmospheric molecular clusters is a significant challenge. Using computational methods, we present an efficient approach to obtain minimum free energy structures for large hydrated clusters of atmospheric relevance. We study clusters consisting of two to four sulfuric acid (sa) molecules and hydrate them with up to five water (w) molecules. The structures of the "dry" clusters are obtained using the ABCluster program to yield a large pool of l... 
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IS  -  
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OP  -  
KW  - 114 Physical sciences; AB-INITIO; AMINES; BINDING-ENERGIES; DIMETHYLAMINE; NUCLEATION; PARTICLE FORMATION; STABILITY; SULFURIC-ACID DIMERS; THERMOCHEMISTRY; WATER CLUSTERS 
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