A density functional theory model of mechanically activated silyl ester hydrolysis

2014 ◽  
Vol 140 (4) ◽  
pp. 044321 ◽  
Author(s):  
Michael F. Pill ◽  
Sebastian W. Schmidt ◽  
Martin K. Beyer ◽  
Hauke Clausen-Schaumann ◽  
Alfred Kersch
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theory Model ◽  
Ester Hydrolysis ◽  
Functional Theory ◽  
Silyl Ester

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.

Toward an Accurate and Efficient Theory of Physisorption. I. Development of an Augmented Density-Functional Theory Model

2008 ◽  
Vol 112 (40) ◽  
pp. 9993-10005 ◽  
Author(s):  
Garold Murdachaew ◽  
Stefano de Gironcoli ◽  
Giacinto Scoles
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theory Model ◽  
Functional Theory

Methane adsorption on single-walled carbon nanotube: a density functional theory model

2002 ◽  
Vol 352 (5-6) ◽  
pp. 334-341 ◽  
Author(s):  
H. Tanaka ◽  
M. El-Merraoui ◽  
W.A. Steele ◽  
K. Kaneko
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Density Functional ◽  
Theory Model ◽  
Methane Adsorption ◽  
Functional Theory ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon

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.

Density Functional Theory Model of Adsorption on Amorphous and Microporous Silica Materials

Langmuir ◽  
2006 ◽  
Vol 22 (26) ◽  
pp. 11171-11179 ◽  
Author(s):  
Peter I. Ravikovitch ◽  
Alexander V. Neimark
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theory Model ◽  
Functional Theory ◽  
Microporous Silica ◽  
Silica Materials

scholarly journals Density functional theory model of amorphous zinc oxide (a-ZnO) and a-X0.375Z0.625O (X= Al, Ga and In)

2017 ◽  
Vol 455 ◽  
pp. 98-101 ◽  
Author(s):  
Anup Pandey ◽  
Heath Scherich ◽  
D.A. Drabold
Keyword(s):  
Density Functional Theory ◽  
Zinc Oxide ◽  
Density Functional ◽  
Theory Model ◽  
Functional Theory
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