Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water

2008 ◽  
Vol 128 (7) ◽  
pp. 074506 ◽  
Author(s):  
George S. Fanourgakis ◽  
Sotiris S. Xantheas
Keyword(s):  
Vibrational Spectra ◽  
Liquid Water ◽  
Water Clusters ◽  
Model Potential ◽  
Type Model ◽  
Interaction Potentials

Simulation of the intermolecular vibrational spectra of liquid water and water clusters

1993 ◽  
Vol 98 (6) ◽  
pp. 4413-4421 ◽  
Author(s):  
Wayne B. Bosma ◽  
Laurence E. Fried ◽  
Shaul Mukamel
Keyword(s):  
Vibrational Spectra ◽  
Liquid Water ◽  
Water Clusters

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function II: Application to (H2O)n Clusters & Liquid Water

2019 ◽  
Author(s):  
Asmus Ougaard Dohn ◽  
Elvar Jónsson ◽  
Hannes Jonsson
Keyword(s):  
Density Functional Theory ◽  
Liquid Water ◽  
Density Functional ◽  
Water Clusters ◽  
Theory Model ◽  
Coupling Scheme ◽  
Functional Theory ◽  
Total Polarization ◽  
Electrostatic Embedding ◽  
Polarizable Embedding

The manuscript analyzes the accuracy of our recently developed reciprocal polarizable embedding scheme, where a density functional theory model of the QM region is coupled to a dipole- and quadrupole polarizable water potential of the MM region. We present calculations of water clusters and liquid water where we analyze the energy, atomic forces and total polarization to demonstrate that artifacts in energy and polarization introduced by the QM/MM coupling are small and well-behaved. Furthermore, our methodology improves the consistency of the structure of optimized water hexamer geometries when compared to results obtained with models that neglect polarization. Additionally, the manuscript provides evidence that our coupling scheme eliminates artifacts in the structure of liquid water obtained with simpler electrostatic embedding models.

ChemInform Abstract: Computational Studies of Atmospherically-Relevant Chemical Reactions in Water Clusters and on Liquid Water and Ice Surfaces

ChemInform ◽  
2015 ◽  
Vol 46 (17) ◽  
pp. no-no
Author(s):  
R. Benny Gerber ◽  
Mychel E. Varner ◽  
Audrey D. Hammerich ◽  
Sampsa Riikonen ◽  
Garold Murdachaew ◽  
...  
Keyword(s):  
Chemical Reactions ◽  
Liquid Water ◽  
Water Clusters ◽  
Computational Studies ◽  
Ice Surfaces ◽  
Atmospherically Relevant

Molecular Dynamics of Water Clusters and Interaction Potentials

2019 ◽  
Vol 99 (1) ◽  
pp. 83-86
Author(s):  
E. D. Belega ◽  
D. N. Trubnikov
Keyword(s):  
Molecular Dynamics ◽  
Water Clusters ◽  
Interaction Potentials

Size-Dependent Dielectric Properties of Liquid Water Clusters

2002 ◽  
pp. 284-298 ◽  
Author(s):  
Joel E. Boyd ◽  
Ari Briskman ◽  
Alan Mikhail ◽  
Vicki Colvin ◽  
Daniel Mittleman
Keyword(s):  
Dielectric Properties ◽  
Liquid Water ◽  
Water Clusters ◽  
Size Dependent
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