ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Apr-2026	/NOx_adsorbates/NO3/flat/bare/hcp no3_flat_bare_hcp_freq	Floriano Costa, Gabriel; Barroso-Martinez, Jaxiry; Fenoll Silvestre, Didac Armand; Escudero-Escribano, María; Garcia Melchor, Max	vasp; 6.3.2; 27Jun22 (build May 23 2025 15:53:09) complex	Single point	DFT	-	-68.73844723; eV
	13-Apr-2026	/NOx_adsorbates/NO2/Flat/bare/bidentate_2 no2_flat_bare_bd2	Floriano Costa, Gabriel; Barroso-Martinez, Jaxiry; Fenoll Silvestre, Didac Armand; Escudero-Escribano, María; Garcia Melchor, Max	vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex	Single point	DFT	-	-63.37532286; eV
	13-Apr-2026	/NOx_adsorbates/NO3/Ag3/center no3_ag3_bridge_freq	Floriano Costa, Gabriel; Barroso-Martinez, Jaxiry; Fenoll Silvestre, Didac Armand; Escudero-Escribano, María; Garcia Melchor, Max	vasp; 6.4.1; 05Apr23 (build May 28 2025 12:32:09) complex	Single point	DFT	-	-70.63302812; eV
	13-Apr-2026	/Coadsorption/NO2_H2O/side no2_h2o_side_opt	Floriano Costa, Gabriel; Barroso-Martinez, Jaxiry; Fenoll Silvestre, Didac Armand; Escudero-Escribano, María; Garcia Melchor, Max	vasp; 6.4.1; 05Apr23 (build May 28 2025 12:32:09) complex	Single point	DFT	-	-78.39696309; eV
	13-Apr-2026	/Coadsorption/NO3_H2O/top no3_h2o_top_opt	Floriano Costa, Gabriel; Barroso-Martinez, Jaxiry; Fenoll Silvestre, Didac Armand; Escudero-Escribano, María; Garcia Melchor, Max	vasp; 6.4.1; 05Apr23 (build May 28 2025 12:32:09) complex	Single point	DFT	-	-83.83947805; eV
	13-Apr-2026	/NOx_adsorbates/NO3/Ag3/step no3_ag3_step_opt	Floriano Costa, Gabriel; Barroso-Martinez, Jaxiry; Fenoll Silvestre, Didac Armand; Escudero-Escribano, María; Garcia Melchor, Max	vasp; 6.4.1; 05Apr23 (build May 28 2025 12:32:09) complex	Single point	DFT	-	-70.67051916; eV
	13-Apr-2026	/Surfaces_H/Ag3/4H_fcc ag3_4h_fcc_opt	Floriano Costa, Gabriel; Barroso-Martinez, Jaxiry; Fenoll Silvestre, Didac Armand; Escudero-Escribano, María; Garcia Melchor, Max	vasp; 6.4.1; 05Apr23 (build May 28 2025 12:32:09) complex	Single point	DFT	-	-58.16268817; eV
	13-Apr-2026	/Surfaces/Flat/Bare flat_bare_opt	Floriano Costa, Gabriel; Barroso-Martinez, Jaxiry; Fenoll Silvestre, Didac Armand; Escudero-Escribano, María; Garcia Melchor, Max	vasp; 6.4.1; 05Apr23 (build May 28 2025 12:32:09) complex	Single point	DFT	-	-43.59917747; eV
	13-Apr-2026	/NOx_adsorbates/NO2/Flat/075ML_H/bridge no2_flat_075ML_bridge_freq	Floriano Costa, Gabriel; Barroso-Martinez, Jaxiry; Fenoll Silvestre, Didac Armand; Escudero-Escribano, María; Garcia Melchor, Max	vasp; 6.3.2; 27Jun22 (build May 23 2025 15:53:09) complex	Single point	DFT	-	-101.94619455; eV
	13-Apr-2026	/NOx_adsorbates/NO2/Flat/1ML_H/noo no2_flat_1ML_noo	Floriano Costa, Gabriel; Barroso-Martinez, Jaxiry; Fenoll Silvestre, Didac Armand; Escudero-Escribano, María; Garcia Melchor, Max	vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex	Single point	DFT	-	-115.94695124; eV

Results 395171-395180 of 397032 (Search time: 0.238 seconds).