(H2O)20 Water Clusters at Finite Temperatures
P Parkkinen, S Riikonen, L Halonen - The Journal of Physical …, 2013 - ACS Publications
We have performed an exhaustive study of energetics of (H2O) 20 clusters. Our goal is to
study the role that various free-energy terms play in this popular model system and see their …
study the role that various free-energy terms play in this popular model system and see their …
Structure and thermodynamics of H3O+ (H2O) 8 clusters: A combined molecular dynamics and quantum mechanics approach
B Temelso, T Köddermann, KN Kirschner… - Computational and …, 2013 - Elsevier
We have studied the structure and stability of H 3 O+(H 2 O) 8 clusters using a combination
of molecular dynamics sampling and high-level ab initio calculations. 20 distinct oxygen …
of molecular dynamics sampling and high-level ab initio calculations. 20 distinct oxygen …
Structural and Infra Red Spectroscopic Aspects of Ion-Water Clusters: A Study Based on a Combined Stochastic and Quantum Chemical Approach
In the present communication, we explore a strategy based on using a stochastic technique,
namely Simulated Annealing (SA), in conjunction with quantum chemical calculations to …
namely Simulated Annealing (SA), in conjunction with quantum chemical calculations to …