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

Search

previous
1
...
2829
2830
2831
2832
2833
2834
2835
...
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/surf_vac/pris/adsorbates on_ce-2vacs-surf-ver	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-560.12108783; eV
	7-Mar-2023	/110/surf_vac/pris/adsorbates on_ce-no-fill_vac-n	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-580.33241669; eV
	7-Mar-2023	/ini-data-source/Cu/bulk-MD 300K_bcc_222	Lian, Zan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Ab-Initio Molecular Dynamics	DFT	-	-59.89507078; eV
	7-Mar-2023	/ini-data-source/Cu/bulk-MD 300K_bcc_111	Lian, Zan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Ab-Initio Molecular Dynamics	DFT	-	-7.53817930; eV
	7-Mar-2023	/110/surf_vac/metal_coord/mos3 only_sac-hse_sp	Geiger, Julian	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only	N/A	DFT	-	-676.74057408; eV
	7-Mar-2023	/110/surf_vac/neighboring/mos3 mos3	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-577.00405457; eV
	14-Jun-2024	/Au25_clusters/Au25_react Au25_SH-SH_CO	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Single point	DFT	-	-501.07445224; eV
	7-Mar-2023	/110/surf_vac/neighboring/mos2 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	-	-596.71061447; eV
	7-Mar-2023	/110/surf_vac/metal_coord/mos3 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	-	-589.54819059; eV
	7-Mar-2023	/110/surf_vac/pris/2vacs adsorbates-initial_mn	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-568.73490897; eV

Results 28311-28320 of 101944 (Search time: 0.016 seconds).