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2013
Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples
Prates Ramalho, Joao P.
;
Gomes, Jose R. B.
;
Illas, Francesc
article
2016
Effect of the Exchange-Correlation Potential on the Transferability of Bronsted-Evans-Polanyi Relationships in Heterogeneous Catalysis
Fajin, Jose L. C.
;
Vines, Francesc
;
Cordeiro, M. Natalia D. S.
;
Illas, Francesc
;
Gomes, Jose R. B.
article
2015
Fischer-Tropsch Synthesis on Multicomponent Catalysts: What Can We Learn from Computer Simulations?
Fajin, Jose L. C.
;
Cordeiro, M. Natalia D. S.
;
Gomes, Jose R. B.
article
2014
Interaction of atmospheric gases with ETS-10: A DFT study
Pillai, Renjith S.
;
Jorge, Miguel
;
Gomes, Jose R. B.
article
2013
Water adsorption on a copper formate paddlewheel model of CuBTC: A comparative MP2 and DFT study
Toda, Jordi
;
Fischer, Michael
;
Jorge, Miguel
;
Gomes, Jose R. B.
article
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Author
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Cordeiro, M. Natalia D. S.
2
Fajin, Jose L. C.
2
Illas, Francesc
2
Jorge, Miguel
1
Fischer, Michael
1
Pillai, Renjith S.
1
Prates Ramalho, Joao P.
1
Toda, Jordi
1
Vines, Francesc
Subject
2
AUGMENTED-WAVE METHOD
2
BASIS-SET
2
CORRELATION-ENERGY
2
DENSITY-FUNCTIONAL THEORY
2
EXCHANGE
1
AB-INITIO
1
ADSORPTION
1
BROAD ACCURACY
1
CARBON-DIOXIDE
1
CARBON-MONOXIDE
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