An ab Initio Theory and Density Functional Theory (DFT) Study of Conformers of Tetrahydro-2H-pyran

2001 ◽  
Vol 105 (44) ◽  
pp. 10123-10132 ◽  
Author(s):  
Fillmore Freeman ◽  
Marc L. Kasner ◽  
Warren J. Hehre
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory ◽  
Ab Initio Theory

scholarly journals Ab initio theory of noble gas atoms in bcc transition metals

2018 ◽  
Vol 20 (25) ◽  
pp. 17048-17058 ◽  
Author(s):  
Chao Jiang ◽  
Yongfeng Zhang ◽  
Yipeng Gao ◽  
Jian Gan
Keyword(s):  
Density Functional Theory ◽  
Transition Metals ◽  
Ab Initio ◽  
Density Functional ◽  
Noble Gas ◽  
Functional Theory ◽  
Ab Initio Theory ◽  
Fundamental Understanding

Systematic ab initio calculations based on density functional theory have been performed to gain fundamental understanding of the interactions between noble gas atoms (He, Ne, Ar and Kr) and bcc transition metals in groups 5B (V, Nb and Ta), 6B (Cr, Mo and W) and 8B (Fe).

Ab-Initio Theory of Defect Structure in a-Si iH

1986 ◽  
Vol 70 ◽  
Author(s):  
Yaneer Bar-Yam ◽  
J. D. Joannopoulos
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Atomic Number ◽  
Defect Structure ◽  
Density Functional ◽  
Functional Theory ◽  
Pseudopotential Theory ◽  
Recent Advances ◽  
Ab Initio Theory ◽  
Amorphous Si

ABSTRACTIt has recently become feasible that theory Will be able to predict the structure of solids “ab-initio”, using only the atomic number of the constituent atoms as input. This is based on recent advances in density-functional theory and pseudopotential theory. A simple physical introduction of the concepts underlying these theories is presented. Special emphasis is given to examining the structure and effective correlation energies of defects in amorphous Si.

The interaction between NO and Z–CuO zeolite models: ab initio and density functional theory (DFT) study

2002 ◽  
Vol 592 (1-3) ◽  
pp. 29-36 ◽  
Author(s):  
Humberto Soscún ◽  
Olga Castellano ◽  
Federico Arrieta ◽  
Javier Hernández
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory

scholarly journals Boron and nitrogen doping in graphene: an experimental and density functional theory (DFT) study

Nano Express ◽  
2020 ◽  
Vol 1 (1) ◽  
pp. 010027
Author(s):  
Cantekin Kaykılarlı ◽  
Deniz Uzunsoy ◽  
Ebru Devrim Şam Parmak ◽  
Mehmet Ferdi Fellah ◽  
Özgen Çolak Çakır
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nitrogen Doping ◽  
Dft Study ◽  
Functional Theory
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