The PM3 quantum-mechanical method has been used to study large water clusters ranging from 8 to 42 water molecules. These large clusters are built from smaller building blocks. The building blocks include cyclic tetramers, pentamers, octamers, and a pentagonal dodecahedron cage. The correlations between the strain energy resulting from bending of the hydrogen bonds formed by different cluster motifs and the number of waters involved in the cluster are discussed. The PM3 results are compared with TIP4P potential and ab initio results. The number of net hydrogen bonds per water increases with the cluster size. This places a limit on the size of clusters that would fit the Benson model of liquid water. Many of the 20-mer clusters fit the Benso...
The vibrationally averaged properties of small water clusters from the dimer to the hexamer are disc...
For decades, experimentalists and theoreticians have used gas-phase water-ion clusters to probe solu...
Fragmentation methods have been widely studied for computing quantum mechanical (QM) energy of mediu...
The PM3 quantum-mechanical method is able to model the magic water clusters (H20),, and (H20)&+. Res...
The PM3 quantum-mechanical method is able to model the magic water clusters (H2O)20 and (H2O)21H+. R...
An efficient mixed molecular dynamics/quantum mechanics model has been applied to the water cluster ...
The hydrogen bonds appearing between water molecules in a series of clusters have been analysed by a...
The hydrogen bonds appearing between water molecules in a series of clusters have been analysed by a...
The hydrogen bonds appearing between water molecules in a series of clusters have been analysed by a...
The hydrogen bonds appearing between water molecules in a series of clusters have been analysed by a...
An efficient mixed molecular dynamics/quantum mechanics model has been applied to the water cluster ...
We present a combined quantum chemical and molecular dynamics study of cyclic and noncyclic water n-...
We report a computational study of the structural and energetic properties of water clustersand sing...
Ab initio and DFT computations were carried out on four distinct hydrogen-bonded arrangements of wat...
Extensive ab initio calculations have been performed using the 6-31G(d,p) and 6-311++G(2d,2p) basis ...
The vibrationally averaged properties of small water clusters from the dimer to the hexamer are disc...
For decades, experimentalists and theoreticians have used gas-phase water-ion clusters to probe solu...
Fragmentation methods have been widely studied for computing quantum mechanical (QM) energy of mediu...
The PM3 quantum-mechanical method is able to model the magic water clusters (H20),, and (H20)&+. Res...
The PM3 quantum-mechanical method is able to model the magic water clusters (H2O)20 and (H2O)21H+. R...
An efficient mixed molecular dynamics/quantum mechanics model has been applied to the water cluster ...
The hydrogen bonds appearing between water molecules in a series of clusters have been analysed by a...
The hydrogen bonds appearing between water molecules in a series of clusters have been analysed by a...
The hydrogen bonds appearing between water molecules in a series of clusters have been analysed by a...
The hydrogen bonds appearing between water molecules in a series of clusters have been analysed by a...
An efficient mixed molecular dynamics/quantum mechanics model has been applied to the water cluster ...
We present a combined quantum chemical and molecular dynamics study of cyclic and noncyclic water n-...
We report a computational study of the structural and energetic properties of water clustersand sing...
Ab initio and DFT computations were carried out on four distinct hydrogen-bonded arrangements of wat...
Extensive ab initio calculations have been performed using the 6-31G(d,p) and 6-311++G(2d,2p) basis ...
The vibrationally averaged properties of small water clusters from the dimer to the hexamer are disc...
For decades, experimentalists and theoreticians have used gas-phase water-ion clusters to probe solu...
Fragmentation methods have been widely studied for computing quantum mechanical (QM) energy of mediu...