pKaValues of Guanine in Water:  Density Functional Theory Calculations Combined with Poisson−Boltzmann Continuum−Solvation Model

2003 ◽  
Vol 107 (1) ◽  
pp. 344-357 ◽  
Author(s):  
Yun Hee Jang ◽  
William A. Goddard ◽  
Katherine T. Noyes ◽  
Lawrence C. Sowers ◽  
Sungu Hwang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Water Density ◽  
Continuum Solvation ◽  
Solvation Model ◽  
Functional Theory ◽  
Continuum Solvation Model ◽  
Poisson Boltzmann

scholarly journals Modelling uranyl chemistry in liquid ammonia from density functional theory

2018 ◽  
Vol 54 (74) ◽  
pp. 10431-10434
Author(s):  
Nicolas Sieffert ◽  
Amol Thakkar ◽  
Michael Bühl
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Liquid Ammonia ◽  
Continuum Solvation ◽  
Free Energies ◽  
Computationally Efficient ◽  
Solvation Model ◽  
Functional Theory ◽  
Continuum Solvation Model ◽  
Complexation Reactions

We developed a computationally-efficient protocol based on Density Functional Theory (DFT) and a continuum solvation model (CSM) to predict reaction free energies of complexation reactions of uranyl in liquid ammonia.

Theoretical study on the influence of a secondary metal on the Cu(110) surface in the presence of H2O for methanol decomposition

RSC Advances ◽  
2016 ◽  
Vol 6 (18) ◽  
pp. 15127-15136 ◽  
Author(s):  
Yong-Chao Zhang ◽  
Rui-Peng Ren ◽  
Shi-Zhong Liu ◽  
Zhi-Jun Zuo ◽  
Yong-Kang Lv
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Calculations ◽  
Methanol Decomposition ◽  
Slab Model ◽  
Continuum Solvation ◽  
Functional Theory ◽  
The Continuum

Density functional theory calculations with the continuum solvation slab model are performed to investigate the effect of metal dopants on the Cu(110) surface in the presence of H2O for the methanol decomposition.

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