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

Search

previous
1
...
2831
2832
2833
2834
2835
2836
2837
...
10195
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Mar-2023	/110/nd/substitutional/hse_sp default	Geiger, Julian	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only	N/A	DFT	-	-674.16906711; eV
	7-Mar-2023	/110/nd/sac_ads/mos5 adsorbates-on_ce-nh3-nh3_next-nh3_closer_to_ce	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-605.64722604; eV
	7-Mar-2023	/110/nd/substitutional/vacancy 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	-	-587.09680121; eV
	7-Mar-2023	/110/nd/substitutional/vacancy adsorbates-on_mn-no-n	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-580.19721204; eV
	7-Mar-2023	/110/nd/substitutional/adsorbates on_mn-hno-o	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-64711.48477009; eV
	7-Mar-2023	/110/nd/substitutional/adsorbates on_ce-hno-n	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-588.80043208; eV
	7-Mar-2023	/110/nd/substitutional/adsorbates on_ce-o2	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-582.79937743; eV
	7-Mar-2023	/110/nd/substitutional/adsorbates on_mn-o2-hse_sp	Geiger, Julian	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only	N/A	DFT	-	-686.57602481; eV
	7-Mar-2023	/110/nd/sac_ads/mos5 only_sac-bader	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Single point	DFT	-	-585.10623116; eV
	7-Mar-2023	/110/nd/substitutional/sub sub	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-570.70994590; eV

Results 28331-28340 of 101944 (Search time: 0.016 seconds).