scholarly journals A novel series of M(II) complexes of 6‐methylpyridine‐2‐carboxylic acid with 4(5)methylimidazole: Synthesis, crystal structures, α‐glucosidase activity, density functional theory calculations and molecular docking

2022 ◽  
Author(s):  
Davut Avcı ◽  
Sümeyye Altürk ◽  
Fatih Sönmez ◽  
Ömer Tamer ◽  
Adil Başoğlu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Molecular Docking ◽  
Carboxylic Acid ◽  
Crystal Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Glucosidase Activity ◽  
Activity Density

scholarly journals Ab initio study of elastic anisotropies and thermal conductivities of rhenium diborides in different crystal structures

RSC Advances ◽  
2020 ◽  
Vol 10 (61) ◽  
pp. 37142-37152
Author(s):  
Yi X. Wang ◽  
Ying Y. Liu ◽  
Zheng X. Yan ◽  
W. Liu ◽  
Jian B. Gu
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Crystal Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Ab Initio Study ◽  
Ambient Conditions ◽  
Functional Theory ◽  
Thermal Conductivities

The phase stabilities, elastic anisotropies, and thermal conductivities of ReB2 diborides under ambient conditions have been investigated by using density functional theory calculations.

scholarly journals Novel superconducting structures of BH2 under high pressure

2019 ◽  
Vol 21 (10) ◽  
pp. 5466-5473 ◽  
Author(s):  
Wen-Hua Yang ◽  
Wen-Cai Lu ◽  
Shan-Dong Li ◽  
Xu-Yan Xue ◽  
Qing-Jun Zang ◽  
...  
Keyword(s):  
Genetic Algorithm ◽  
Density Functional Theory ◽  
High Pressure ◽  
Crystal Structures ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Genetic Algorithm Method

The high-pressure crystal structures and superconductivity of BH2 were studied using the genetic algorithm method combined with first-principles density functional theory calculations.

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