Impact of Intrinsic Density Functional Theory Errors on the Predictive Power of Nitrogen Cycle Electrocatalysis Models

por Urrego-Ortiz, Ricardo, Builes, Santiago, Calle-Vallejo, Federico
Publicado 2022

Automated versus Chemically Intuitive Deconvolution of Density Functional Theory (DFT)-Based Gas-Phase Errors in Nitrogen Compounds

por Urrego-Ortiz, Ricardo, Builes, Santiago, Calle-Vallejo, Federico
Publicado 2022

Effect of Amine Functionalization of MOF Adsorbents for Enhanced CO(2) Capture and Separation: A Molecular Simulation Study

por Bahamon, Daniel, Anlu, Wei, Builes, Santiago, Khaleel, Maryam, Vega, Lourdes F.
Publicado 2021

Influence of Van der Waals Interactions on the Solvation Energies of Adsorbates at Pt‐Based Electrocatalysts

por Granda‐Marulanda, Laura P., Builes, Santiago, Koper, Marc T. M., Calle‐Vallejo, Federico
Publicado 2019

Reducing cadmium bioaccumulation in Theobroma cacao using biochar: basis for scaling-up to field

por López, Julián E., Arroyave, Catalina, Aristizábal, Adriana, Almeida, Byrone, Builes, Santiago, Chavez, Eduardo
Publicado 2022

Minimum conditions for accurate modeling of urea production via co-electrolysis

por Urrego-Ortiz, Ricardo, Builes, Santiago, Illas, Francesc, Bromley, Stefan T., Figueiredo, Marta Costa, Calle-Vallejo, Federico
Publicado 2023