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

Search

previous
1
...
4836
4837
4838
4839
4840
4841
4842
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Feb-2022	/intermediates Cu(711)-1x6-C2O4	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-383.68420337; eV
	7-Mar-2023	/100_4o/surf_vac/neighboring/mos3 adsorbates-on_vac-o2	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-868.69265315; eV
	7-Mar-2023	/100_4o/nd/sac_ads/mos3 adsorbates-on_mn-n	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-869.94135019; eV
	7-Mar-2023	/100_4o/nd/pris/surface surface	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-850.44187913; eV
	31-Jul-2023	/M_N_SACs/M_sq_C4X0_C5X0/Ni_sq_C4X0_C5X0 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-624.63969817; eV
	31-Jul-2023	/M_N_SACs/M_sq_C4X0_C5X0/Pd_sq_C4X0_C5X0 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-624.83805743; eV
	7-Mar-2023	/100/surf_vac/substitutional/same_row adsorbates-on_mn-nh3	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-863.93729594; eV
	7-Mar-2023	/100/surf_vac/substitutional/same_row adsorbates-on_vac-nh3	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-865.04016689; eV
	7-Mar-2023	/100/nd/substitutional/adsorbates on_mn-no-o	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-862.76392170; eV
	7-Mar-2023	/100/surf_vac/pris/hno fill_vac-horizontal-1	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-861.95919889; eV

Results 48381-48390 of 104079 (Search time: 0.029 seconds).