Substituent effects on the stability of cyclic - unsaturated remote N-heterocyclic Hammick carbenes using density functional theory

2020 ◽  
pp. 129821
Author(s):  
İnci SÖĞÜTLÜ ◽  
Mehdi Soltanzadeh ◽  
Handan Mert ◽  
Nihat Mert ◽  
Esmail Vessally
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Substituent Effects ◽  
Functional Theory ◽  
The Stability

Substituent effects of fused Hammick silylenes via density functional theory survey

2021 ◽  
Author(s):  
Mohammad Reza Poor Heravi ◽  
Sepideh Habibzadeh ◽  
Abdol Ghaffar Ebadi ◽  
Parvaneh Delir Kheirollahi Nezhad ◽  
Esmail Vessally
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Substituent Effects ◽  
Functional Theory

scholarly journals The stability and electronic and photocatalytic properties of the ZnWO4 (010) surface determined from first-principles and thermodynamic calculations

RSC Advances ◽  
2021 ◽  
Vol 11 (38) ◽  
pp. 23477-23490
Author(s):  
Yonggang Wu ◽  
Jihua Zhang ◽  
Bingwei Long ◽  
Hong Zhang
Keyword(s):  
Phase Diagram ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Thermodynamic Calculations ◽  
Photocatalytic Properties ◽  
Thermodynamic Approach ◽  
Functional Theory ◽  
Stability Phase Diagram ◽  
The Stability

The ZnWO4 (010) surface termination stability is studied using a density functional theory-based thermodynamic approach. The stability phase diagram shows that O-Zn, DL-W, and DL-Zn terminations of ZnWO4 (010) can be stabilized.

Predicting the stability of ternary intermetallics with density functional theory and machine learning

2018 ◽  
Vol 148 (24) ◽  
pp. 241728 ◽  
Author(s):  
Jonathan Schmidt ◽  
Liming Chen ◽  
Silvana Botti ◽  
Miguel A. L. Marques
Keyword(s):  
Machine Learning ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
The Stability
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