The clustering energies and the distribution of the water molecules around the ion have been studied from quantum mechanical and Monte Carlo calculations for the ionic clusters H3O+(H2O)n and Ca+(H2O)n, n = 1 to 9 or 10
The ab initio atom-centered density-matrix propagation approach and the multistate empirical valence...
A mixed molecular dynamics/quantum mechanics model has been applied to the ammonium/water clustering...
This paper reports on studies of the interactions of halide ions with water. The standard Hartree–Fo...
The clustering energies and the distribution of the water molecules around the ion have been studied...
Airborne ions created by cosmic rays and earth radioactivity can be subject to hydration. Hydrated i...
The role of non-additive interactions in ionic clusters is studied on the example of the system H3O+...
Clusters of water molecules mimic the transition from gas phase to bulk water. Cluster species of th...
The abundance of aqueous ions plays a significant role in various processes, including environmental...
Quantum chemical investigations are carried out to determine the structure and energetics of anionic...
The GAUSSIAN 2, GAUSSIAN 3, complete basis set-QB3, and complete basis set-APNO methods have been us...
We report a computational study of the structural and energetic properties of water clustersand sing...
The PM3 quantum-mechanical method has been used to study large water clusters ranging from 8 to 42 w...
PBE1PBE density functional theory (DFT) methods have been used to calculate ¢H ° and ¢G ° values for...
Despite utmost importance in understanding water ionization process, reliable theoretical results of...
Despite utmost importance in understanding water ionization process, reliable theoretical results of...
The ab initio atom-centered density-matrix propagation approach and the multistate empirical valence...
A mixed molecular dynamics/quantum mechanics model has been applied to the ammonium/water clustering...
This paper reports on studies of the interactions of halide ions with water. The standard Hartree–Fo...
The clustering energies and the distribution of the water molecules around the ion have been studied...
Airborne ions created by cosmic rays and earth radioactivity can be subject to hydration. Hydrated i...
The role of non-additive interactions in ionic clusters is studied on the example of the system H3O+...
Clusters of water molecules mimic the transition from gas phase to bulk water. Cluster species of th...
The abundance of aqueous ions plays a significant role in various processes, including environmental...
Quantum chemical investigations are carried out to determine the structure and energetics of anionic...
The GAUSSIAN 2, GAUSSIAN 3, complete basis set-QB3, and complete basis set-APNO methods have been us...
We report a computational study of the structural and energetic properties of water clustersand sing...
The PM3 quantum-mechanical method has been used to study large water clusters ranging from 8 to 42 w...
PBE1PBE density functional theory (DFT) methods have been used to calculate ¢H ° and ¢G ° values for...
Despite utmost importance in understanding water ionization process, reliable theoretical results of...
Despite utmost importance in understanding water ionization process, reliable theoretical results of...
The ab initio atom-centered density-matrix propagation approach and the multistate empirical valence...
A mixed molecular dynamics/quantum mechanics model has been applied to the ammonium/water clustering...
This paper reports on studies of the interactions of halide ions with water. The standard Hartree–Fo...
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