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

Search

previous
1
...
5199
5200
5201
5202
5203
5204
5205
...
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/Au/111 C2O_1	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Ir/111 H	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Pd/111 C	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	5-Feb-2024	/Adsorptions/ZnZrOx U-H₂-ZnZrOx	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-407.06299958; eV
	5-Feb-2024	/Adsorptions/ZnZrOx U-CO₂-ZnZrOx	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-423.59707979; eV
	2-May-2023	/Adsorptions/In₂O₃-1vac H₂-In₂O₃	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1095.56970046; eV
	5-Feb-2024	/Adsorptions/ZnZrOx U-CO-ZnZrOx	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-415.47511011; eV
	2-May-2023	/Adsorptions/In₂O₃-1vac CO₂-In₂O₃	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1111.40411656; eV
	2-May-2023	/Adsorptions/In₂O₃-1vac CO-In₂O₃	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1102.80077183; eV
	2-May-2023	/Adsorptions/Pd H₂-Pd	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-323.80960822; eV

Results 52011-52020 of 104124 (Search time: 0.03 seconds).