Effects of the Zeolite Framework on the Adsorptions and Hydrogen-Exchange Reactions of Unsaturated Aliphatic, Aromatic, and Heterocyclic Compounds in ZSM-5 Zeolite: A Combination of Perturbation Theory (MP2) and a Newly Developed Density Functional Theory (M06-2X) in ONIOM Scheme

Langmuir ◽  
2009 ◽  
Vol 25 (22) ◽  
pp. 12990-12999 ◽  
Author(s):  
Bundet Boekfa ◽  
Saowapak Choomwattana ◽  
Pipat Khongpracha ◽  
Jumras Limtrakul
Keyword(s):  
Density Functional Theory ◽  
Perturbation Theory ◽  
Heterocyclic Compounds ◽  
Density Functional ◽  
Hydrogen Exchange ◽  
Zeolite A ◽  
Exchange Reactions ◽  
Zeolite Framework ◽  
Functional Theory

Aluminum distribution in mordenite-zeolite framework: A new outlook based on density functional theory calculations

2021 ◽  
pp. 122725
Author(s):  
Joel Antúnez-García ◽  
D.H. Galván ◽  
Vitalii Petranovskii ◽  
Fabian N. Murrieta-Rico ◽  
Rosario I. Yocupicio-Gaxiola ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Zeolite Framework ◽  
Functional Theory ◽  
Aluminum Distribution

scholarly journals Predicting the conductance of strongly correlated molecules: the Kondo effect in perchlorotriphenylmethyl/Au junctions

Nanoscale ◽  
2018 ◽  
Vol 10 (37) ◽  
pp. 17738-17750 ◽  
Author(s):  
W. H. Appelt ◽  
A. Droghetti ◽  
L. Chioncel ◽  
M. M. Radonjić ◽  
E. Muñoz ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Perturbation Theory ◽  
First Principles ◽  
Density Functional ◽  
Kondo Effect ◽  
Strongly Correlated ◽  
Functional Theory ◽  
Molecular Conductance ◽  
Non Equilibrium

We predict the non-equilibrium molecular conductance in the Kondo regime from first principles by combining density functional theory with the renormalized super-perturbation theory.

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