ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
8298
8299
8300
8301
8302
8303
8304
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Co/10m10 HS_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	3-Mar-2025	/Ag/111/no_cation/GC_DFT/3_6/H_ fcc	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-97.36993688; eV
	3-Mar-2025	/Ag/111/no_cation/GC_DFT/4_1/CO atop	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-109.06944026; eV
	23-Jul-2025	/Ti(0001)/Amines/Methanamine config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-398.95485852; eV
	19-Mar-2026	/AsMoW As01Mo05W06O39-2H-iso-181501	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.42617342; Eh
	26-Feb-2025	/single_point_recalculations_Eel/T125 Mo18O65-16H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Feb-2025	/single_point_recalculations_Eel/T125 Mo09O38-19H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Feb-2025	/single_point_recalculations_Eel/T125 Mo09O38-17H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	26-Feb-2025	/single_point_recalculations_Eel/T125 Mo09O38-18H	Junkers, Laura S.	ADF; 2019	Single point	PBE	TZP	-
	23-Jul-2025	/Ti(0001)/Amines/Trimethylamine config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-431.59306913; eV

Results 83001-83010 of 104124 (Search time: 0.054 seconds).