The role of attractive intermolecular forces in the density functional theory of inhomogeneous fluids

1992 ◽  
Vol 96 (7) ◽  
pp. 5441-5447 ◽  
Author(s):  
S. Sokolowski ◽  
J. Fischer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Intermolecular Forces ◽  
Functional Theory ◽  
Inhomogeneous Fluids ◽  
The Density Functional Theory

Modeling of Atomistic Processes in Semiconductors: from Defect Signatures to a Hierarchy of Annealing Mechanisms

2006 ◽  
Vol 978 ◽  
Author(s):  
Michel Bockstedte
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
The Self ◽  
Functional Theory ◽  
Dopant Activation ◽  
Defect Centers ◽  
The Density Functional Theory ◽  
Modeling And Experiments ◽  
Microscopic Origin

AbstractThe modeling of atomistic processes in semiconductors based on the density functional theory is outlined. The role of intrinsic defects in the self and dopant diffusion, as well as in the dopant activation is investigated for the case of silicon carbide. A hierarchy of annealing mechanisms for vacancies and interstitials is proposed. The identification of the microscopic origin of experimental defect centers by calculated defect signatures establishes a link between theoretical modeling and experiments.

A Density Functional Theory Study of the Isomerization of Substituted 2and#39;-hydroxychalcones to the Corresponding Flavanones

2021 ◽  
Vol 43 (1) ◽  
pp. 25-25
Author(s):  
Said Abdelqadar Said Said Abdelqadar Said ◽  
Omar A Shareef and Abdulkhalik S Alkazzaz Omar A Shareef and Abdulkhalik S Alkazzaz
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Ring Closure ◽  
Basis Set ◽  
Functional Theory ◽  
Rate Determining Step ◽  
The Density Functional Theory ◽  
Electronic And Structural Properties ◽  
Maximum Hardness Principle

The transformation of 2and#39;-hydroxychalcones to their corresponding flavanones was studied theoretically by the use of the density functional theory (DFT) with B3-LYP/ 6-311G basis set to get important information about the role of both of electronic and structural properties in this process. The obtained energies were found to be in agreement with our previous results that obtained from HPLC studies. The estimated hardness, polarizability, and electrophilicity profiles were found to obey the maximum hardness principle (MHP), minimum polarizability principle (MPP), and the minimum electrophilicity principle (MEP) respectively. Flavanone ring closure was found to be the rate-determining step.

Concerted and Diradical Stepwise Mechanisms in the Diels-Alder Reactions of Phosphinine and Phosphinine Sulfide: A DFT Investigation

2008 ◽  
Vol 63 (3) ◽  
pp. 321-330 ◽  
Author(s):  
Raj K. Bansal ◽  
Neelima Gupta ◽  
Surendra K. Kumawat
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Diels Alder ◽  
Dimethyl Acetylenedicarboxylate ◽  
Functional Theory ◽  
Concerted Mechanism ◽  
Density Functional Theory Level ◽  
The Density Functional Theory

Computations of the concerted and diradical stepwise mechanisms of the Diels-Alder (DA) reactions on the >C=P− functionality of phosphinine and phosphinine sulfide with 1,3-butadiene at the density functional theory level B3LYP/6-311++G**//B3LYP/6-31G** give the values of energy of concert as 10.7 and 2.6 kcal mol−1, respectively. Similarly, the DA reaction of dimethyl acetylenedicarboxylate (DMAD) with the −CH=CH−CH=P− moiety of phosphinine or its sulfide has been investigated theoretically at the same level of theory. The results reveal that in the DA reaction of phosphinine, the role of sulfur is to oxidize phosphorus to generate a phosphinine sulfide intermediate, which subsequently undergoes DA reaction with 2,3-dimethylbutadiene or DMAD by a concerted mechanism to afford the respective cycloadducts.

A Density Functional Theory Study of the Isomerization of Substituted 2and#39;-hydroxychalcones to the Corresponding Flavanones

2021 ◽  
Vol 43 (1) ◽  
pp. 25-25
Author(s):  
Said Abdelqadar Said Said Abdelqadar Said ◽  
Omar A Shareef and Abdulkhalik S Alkazzaz Omar A Shareef and Abdulkhalik S Alkazzaz
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Ring Closure ◽  
Basis Set ◽  
Functional Theory ◽  
Rate Determining Step ◽  
The Density Functional Theory ◽  
Electronic And Structural Properties ◽  
Maximum Hardness Principle

The transformation of 2and#39;-hydroxychalcones to their corresponding flavanones was studied theoretically by the use of the density functional theory (DFT) with B3-LYP/ 6-311G basis set to get important information about the role of both of electronic and structural properties in this process. The obtained energies were found to be in agreement with our previous results that obtained from HPLC studies. The estimated hardness, polarizability, and electrophilicity profiles were found to obey the maximum hardness principle (MHP), minimum polarizability principle (MPP), and the minimum electrophilicity principle (MEP) respectively. Flavanone ring closure was found to be the rate-determining step.

A Density Functional Theory Study of the Isomerization of Substituted 2'-hydroxychalcones to the Corresponding Flavanones

2021 ◽  
Vol 43 (1) ◽  
pp. 25-25
Author(s):  
Said Abdelqadar Said Said Abdelqadar Said ◽  
Omar A Shareef and Abdulkhalik S Alkazzaz Omar A Shareef and Abdulkhalik S Alkazzaz
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Ring Closure ◽  
Basis Set ◽  
Functional Theory ◽  
Rate Determining Step ◽  
The Density Functional Theory ◽  
Electronic And Structural Properties ◽  
Maximum Hardness Principle

The transformation of 2'-hydroxychalcones to their corresponding flavanones was studied theoretically by the use of the density functional theory (DFT) with B3-LYP/ 6-311G basis set to get important information about the role of both of electronic and structural properties in this process. The obtained energies were found to be in agreement with our previous results that obtained from HPLC studies. The estimated hardness, polarizability, and electrophilicity profiles were found to obey the maximum hardness principle (MHP), minimum polarizability principle (MPP), and the minimum electrophilicity principle (MEP) respectively. Flavanone ring closure was found to be the rate-determining step.

A Density Functional Theory Study of the Isomerization of Substituted 2and#39;-hydroxychalcones to the Corresponding Flavanones

2021 ◽  
Vol 43 (1) ◽  
pp. 25-25
Author(s):  
Said Abdelqadar Said Said Abdelqadar Said ◽  
Omar A Shareef and Abdulkhalik S Alkazzaz Omar A Shareef and Abdulkhalik S Alkazzaz
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Ring Closure ◽  
Basis Set ◽  
Functional Theory ◽  
Rate Determining Step ◽  
The Density Functional Theory ◽  
Electronic And Structural Properties ◽  
Maximum Hardness Principle

The transformation of 2and#39;-hydroxychalcones to their corresponding flavanones was studied theoretically by the use of the density functional theory (DFT) with B3-LYP/ 6-311G basis set to get important information about the role of both of electronic and structural properties in this process. The obtained energies were found to be in agreement with our previous results that obtained from HPLC studies. The estimated hardness, polarizability, and electrophilicity profiles were found to obey the maximum hardness principle (MHP), minimum polarizability principle (MPP), and the minimum electrophilicity principle (MEP) respectively. Flavanone ring closure was found to be the rate-determining step.

Mechanisms of enhanced sulfur tolerance on samarium (Sm)-doped cerium oxide (CeO2) from first principles

2014 ◽  
Vol 16 (22) ◽  
pp. 10727-10733 ◽  
Author(s):  
Dong-Hee Lim ◽  
Hee Su Kim ◽  
Sung Pil Yoon ◽  
Jonghee Han ◽  
Chang Won Yoon ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Cerium Oxide ◽  
First Principles ◽  
Density Functional ◽  
Sulfur Tolerance ◽  
Functional Theory ◽  
The Density Functional Theory

The role of samarium (Sm) 4f states and Sm-perturbed O 2p states in determining the sulfur tolerance of Sm-doped CeO2 was elucidated by using the density functional theory (DFT) + U calculation.

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