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2013
DFT study on the reaction of O-2 dissociation catalyzed by gold surfaces doped with transition metal atoms
Fajin, Jose L. C.
;
Cordeiro, M. Natalia D. S.
;
Gomes, Jose R. B.
article
2014
Energetics and Reactivity of Morpholine and Thiomorpholine: A Joint Experimental and Computational Study
Freitas, Vera L. S.
;
Gomes, Jose R. B.
;
Ribeiro da Silva, Maria D. M. C.
article
2015
Vapor-Liquid Equilibria of Imidazolium Ionic Liquids with Cyano Containing Anions with Water and Ethanol
Khan, Imran
;
Batista, Marta L. S.
;
Carvalho, Pedro J.
;
Santos, Luis M. N. B. F.
;
Gomes, Jose R. B.
;
Coutinhot, Joao A. P.
article
2013
N-Cinnamoylated Chloroquine Analogues as Dual-Stage Antimalarial Leads
Perez, Bianca C.
;
Teixeira, Catia
;
Albuquerque, Ines S.
;
Gut, Jiri
;
Rosenthal, Philip J.
;
Gomes, Jose R. B.
;
Prudencio, Miguel
;
Gomes, Paula
article
2016
Why are some cyano-based ionic liquids better glucose solvents than water?
Batista, Marta L. S.
;
Passos, Helena
;
Henriques, Bruno J. M.
;
Maginn, Edward J.
;
Pinho, Simao P.
;
Freire, Mara G.
;
Gomes, Jose R. B.
;
Coutinho, Joao A. P.
article
2015
Computational and Experimental Study of the Behavior of Cyano-Based Ionic Liquids in Aqueous Solution
Batista, Marta L. S.
;
Kurnia, Kiki A.
;
Pinho, Simao P.
;
Gomes, Jose R. B.
;
Coutinho, Joao A. P.
article
2014
Characterization of systems of thiophene and benzene with ionic liquids
Batista, Marta L. S.
;
Tome, Luciana I. N.
;
Neves, Catarina M. S. S.
;
Gomes, Jose R. B.
;
Coutinho, Joao A. P.
article
2015
Evaluation of the GROMOS 56A(CARBO) Force Field for the Calculation of Structural, Volumetric, and Dynamic Properties of Aqueous Glucose Systems
Batista, Marta L. S.
;
Perez-Sanchez, German
;
Gomes, Jose R. B.
;
Coutinho, Joao A. P.
;
Maginn, Edward J.
article
2016
Interaction of CO2 and CH4 with Functionalized Periodic Mesoporous Phenylene-Silica: Periodic DFT Calculations and Gas Adsorption Measurements
Lourenco, Mirtha A. O.
;
Siquet, Christophe
;
Sardo, Mariana
;
Mafra, Luis
;
Pires, Joao
;
Jorge, Miguel
;
Pinto, Moises L.
;
Ferreira, Paula
;
Gomes, Jose R. B.
article
2014
Interaction of chitosan and chitin with Ni, Cu and Zn ions: A computational study
Gomes, Jose R. B.
;
Jorge, Miguel
;
Gomes, Paula
article
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TOTAL-ENERGY CALCULATIONS
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AUGMENTED-WAVE METHOD
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MOLECULAR-DYNAMICS SIMULATION
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