The Interaction of Protonated Diglycine with Ammonia:  A Density Functional Theory Model Study

2000 ◽  
Vol 104 (30) ◽  
pp. 7061-7067 ◽  
Author(s):  
Chuanbao Zhu ◽  
Bülent Balta ◽  
Viktorya Aviyente ◽  
Chava Lifshitz
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theory Model ◽  
Functional Theory ◽  
Model Study

Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticles

2012 ◽  
Vol 137 (3) ◽  
pp. 034701 ◽  
Author(s):  
José L. C. Fajín ◽  
Albert Bruix ◽  
Maria Natália D. S. Cordeiro ◽  
José R. B. Gomes ◽  
Francesc Illas
Keyword(s):  
Density Functional Theory ◽  
Platinum Nanoparticles ◽  
Density Functional ◽  
Theory Model ◽  
Water Dissociation ◽  
Functional Theory ◽  
Model Study ◽  
Size And Structure

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.

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.

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