A Voronoi polyhedra analysis of structures of liquid water

1994 ◽  
Vol 100 (3) ◽  
pp. 2202-2212 ◽  
Author(s):  
Jing‐Ping Shih ◽  
Sheh‐Yi Sheu ◽  
Chung‐Yuan Mou
Keyword(s):  
Liquid Water ◽  
Voronoi Polyhedra

scholarly journals Voronoi polyhedra probing of hydrated OH radical

RSC Advances ◽  
2014 ◽  
Vol 4 (79) ◽  
pp. 41812-41818 ◽  
Author(s):  
Lukasz Kazmierczak ◽  
Dorota Swiatla-Wojcik
Keyword(s):  
Liquid Water ◽  
3D Visualization ◽  
Probability Distributions ◽  
Oh Radical ◽  
Topological Properties ◽  
Voronoi Polyhedron ◽  
Voronoi Polyhedra ◽  
Polyhedron Method

Voronoi polyhedron method is employed to extract the smallest volume shared by ˙OH radical in liquid water at the biologically important temperature (37 °C). The 3D-visualization and the probability distributions of the metric and topological properties of ˙OH solvation cage are provided.

Convolutional Neural Network of Atomic Surface Structures to Predict Binding Energies for High-Throughput Screening of Catalysts

2019 ◽  
Author(s):  
Seoin Back ◽  
Junwoong Yoon ◽  
Nianhan Tian ◽  
Wen Zhong ◽  
Kevin Tran ◽  
...  
Keyword(s):  
Neural Network ◽  
Deep Learning ◽  
Convolutional Neural Network ◽  
High Throughput ◽  
High Throughput Screening ◽  
Binding Energies ◽  
Surface Structures ◽  
Voronoi Polyhedra ◽  
Atomic Surface

We present an application of deep-learning convolutional neural network of atomic surface structures using atomic and Voronoi polyhedra-based neighbor information to predict adsorbate binding energies for the application in catalysis.

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.

Lichens of the Oasis Molodyozhnyi and adjacent areas (Enderby Land, Antarctic)

2013 ◽  
Vol 47 ◽  
pp. 167-178 ◽  
Author(s):  
M. P. Andreev
Keyword(s):  
Liquid Water ◽  
Climate Conditions ◽  
Water Ice ◽  
Buellia Frigida ◽  
Antarctic Continent ◽  
Harsh Climate ◽  
The Antarctic ◽  
First Time ◽  
Lichen Flora

Lichen flora and vegetation in the vicinity of the Russian base «Molodyozhnaya» (Enderby Land, Antarctica) were investigated in 2010–2011 in details for the first time. About 500 specimens were collected in 100 localities in all available ecotopes. The lichen flora is the richest in the region and numbers 39 species (21 genera, 11 families). The studied vegetation is very poor and sparse, but typical for coastal oases of the Antarctic continent. The poorness is caused by the extremely harsh climate conditions, insufficient availability of liquid water, ice-free land, and high insolation levels. The dominant and most common lichens are Rinodina olivaceobrunnea, Amandinea punctata, Candelariella flava, Physcia caesia, Caloplaca tominii, Lecanora expectans, Caloplaca ammiospila, Lecidea cancriformis, Pseudephebe minuscula, Lecidella siplei, Umbilicaria decussata, Buellia frigida, Lecanora fuscobrunnea, Usnea sphacelata, Lepraria and Buellia spp.

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