Density functional theory study on quasi-three-dimensional oxidized platinum surface: phase transition between α-PtO2-like and β-PtO2-like structures

2011 ◽  
Vol 130 (4-6) ◽  
pp. 1031-1038 ◽  
Author(s):  
Tomomi Shimazaki ◽  
Toshiya Suzuki ◽  
Momoji Kubo
Keyword(s):  
Phase Transition ◽  
Density Functional Theory ◽  
Density Functional ◽  
Three Dimensional ◽  
Density Functional Theory Study ◽  
Surface Phase ◽  
Platinum Surface ◽  
Functional Theory ◽  
Surface Phase Transition

A Density Functional Theory Study of Coniferyl Alcohol Intermonomeric Cross Linkages in Lignin - Three-Dimensional Structures, Stabilities and the Thermodynamic Control Hypothesis

Holzforschung ◽  
2003 ◽  
Vol 57 (2) ◽  
pp. 150-164 ◽  
Author(s):  
B. Durbeej ◽  
L.A. Eriksson
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Experimental Studies ◽  
Three Dimensional ◽  
Structural Features ◽  
Density Functional Theory Study ◽  
Thermodynamic Control ◽  
Functional Theory ◽  
Quantitative Correlation ◽  
Control Hypothesis

Summary Density functional theory methods are utilized to investigate structural features and stabilities of the most common lignin dimerization products. It is found that intra-molecular hydrogen bonding acts as a stabilizing force in the lowest-energy conformer(s) of several different dimeric lignin structures. Furthermore, the calculations show that the hypothesis of thermodynamic control of monolignol dimerization accounts for some of the results obtained in experimental studies aimed at determining the ratios of intermonomeric linkages. A quantitative correlation between experimentally observed ratios and calculated relative energies cannot, however, be pointed out.

Magnetostructural phase transition assisted by temperature in Ag–αMnO2: a density functional theory study

2016 ◽  
Vol 18 (10) ◽  
pp. 7442-7448 ◽  
Author(s):  
Francisco Sánchez Ochoa ◽  
Zhiwei Huang ◽  
Xingfu Tang ◽  
Gregorio Hernández Cocoletzi ◽  
Michael Springborg
Keyword(s):  
Phase Transition ◽  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Formation and properties of iodine- and acetonitrile-functionalized two-dimensional Si materials: a Density Functional Theory study

2021 ◽  
Author(s):  
Dimitrios Kaltsas ◽  
Panagiotis Pappas ◽  
Leonidas Tsetseris
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
2D Materials ◽  
Three Dimensional ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Robust Methods ◽  
Density Functional Theory Study ◽  
Functional Theory

Topotactic transformations of suitable layered three-dimensional precursors are among the most robust methods to prepare two-dimensional (2D) materials based on silicon or germanium. Here we use Density Functional Theory calculations...

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