1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Mar-2026/*H*X Coadsorption/*H*Br/44 h_x-coadsorption_br_44_cell_fcc_7br_1hBrennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmenvasp; 6.4.2; 20Jul23 (build Jul 31 2024 16:08:57) complexSingle pointDFT--98.02613287; eV
thumbnail.jpeg24-Mar-2026/*H*X Coadsorption/*H*I/44 h_x-coadsorption_i_44_cell_1h_hcp_freqBrennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmenvasp; 6.4.2; 20Jul23 (build Jul 31 2024 16:08:57) complexSingle pointDFT--92.48897837; eV
thumbnail.jpeg24-Mar-2026/*H*X Coadsorption/*H*I/22 h_x-coadsorption_i_22_cell_fcc_2h_2iBrennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmenvasp; 6.4.2; 20Jul23 (build Jul 31 2024 16:08:57) complexSingle pointDFT--28.19465438; eV
thumbnail.jpeg24-Mar-2026/*H*X Coadsorption/*H*Cl/44 h_x-coadsorption_cl_44_cell_2h_2clBrennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmenvasp; 6.4.2; 20Jul23 (build Jul 31 2024 16:08:57) complexSingle pointDFT--97.37751729; eV
thumbnail.jpeg24-Mar-2026/*I/44 i_ads_44_cell_hcp_2i_hcp_freqBrennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmenvasp; 6.4.2; 20Jul23 (build Jul 31 2024 16:08:57) complexSingle pointDFT--87.92217995; eV
thumbnail.jpeg24-Mar-2026/*Br/44 br_ads_44_cell_1br_fccBrennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmenvasp; 6.4.2; 20Jul23 (build Jul 31 2024 16:08:57) complexSingle pointDFT--87.63766553; eV
thumbnail.jpeg24-Mar-2026/*I/22 i_ads_22_cell_1i_1fccBrennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmenvasp; 6.4.2; 20Jul23 (build Jul 31 2024 16:08:57) complexSingle pointDFT--22.39320852; eV
thumbnail.jpeg24-Mar-2026/*H*X Coadsorption/*H*Cl/22 h_x-coadsorption_cl_22_cell_hcp_2cl_hcp_1h_freqBrennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmenvasp; 6.4.2; 20Jul23 (build Jul 31 2024 16:08:57) complexSingle pointDFT--27.45645405; eV
thumbnail.jpeg24-Mar-2026/*H*X Coadsorption/*H*Br/44 h_x-coadsorption_br_44_cell_2h_3br_freqBrennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmenvasp; 6.4.2; 20Jul23 (build Jul 31 2024 16:08:57) complexSingle pointDFT--97.80436166; eV
thumbnail.jpeg24-Mar-2026/*H*X Coadsorption/*H*I/44 h_x-coadsorption_i_44_cell_fcc_low_1h_fccBrennan-Pollak, Conor; Fabregat-Santiago, Francisco; Segura-Sanchis, Elena; Mas-Marzá, Elena; Barrantes, MConsuelo; Fenoll Silvestre, Didac Armand; Garcia Melchor, Max; Solera-Rojas, Jose; Mejuto, Carmenvasp; 6.4.2; 20Jul23 (build Jul 31 2024 16:08:57) complexSingle pointDFT--90.78130129; eV
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