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

Search

previous
1
...
9985
9986
9987
9988
9989
9990
9991
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Sep-2025	/Single-points/HSE-13-111kp/Ovac_surface-pristine-like cl-m-zro2	Morales-Vidal, Jordi	vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only	Single point	DFT	-	-1312.79330900; eV
	29-Sep-2025	/Optimizations/PBE_D3_U/Ovac_subsurface co-geo2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-779.47602433; eV
	29-Sep-2025	/Optimizations/PBE_D3_U/Ovac_subsurface co-hfo2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1333.64444820; eV
	20-Jun-2025	/Mn_proj/Molecules/Mn_H2O/phonopy/disp_051 disp_051	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-91.60882130; eV
	20-Jun-2025	/Mn_proj/Molecules/Mn_H2O/phonopy/disp_069 disp_069	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-91.60913060; eV
	20-Jun-2025	/Mn_proj/Molecules/Mn_H2O/phonopy/disp_038 disp_038	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-91.60893640; eV
	20-Jun-2025	/Mn_proj/Molecules/Mn_H2O/phonopy/disp_113 disp_113	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-91.60856627; eV
	20-Jun-2025	/Mn_proj/Molecules/Mn_H2O/phonopy/disp_081 disp_081	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-91.60903820; eV
	29-Sep-2025	/Single-points/r2SCAN-111kp/Pristine slab-in2o3	Morales-Vidal, Jordi	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only	Single point	DFT	-	-2888.49536144; eV
	29-Sep-2025	/Single-points/r2SCAN-111kp/Pristine slab-iro2	Morales-Vidal, Jordi	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only	Single point	DFT	-	-2697.17496196; eV

Results 99871-99880 of 103542 (Search time: 0.057 seconds).