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

Search

previous
1
...
7842
7843
7844
7845
7846
7847
7848
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Nov-2024	/Ag/MD/K_72_H2O_CO2_1/slow_growth/K_move 0	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1373.81868980; eV
	19-Nov-2024	/Ag/MD/Ba_72_H2O_CO2/slow_growth/Ba_move 2	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1380.91946664; eV
	19-Nov-2024	/Ag/MD/Ba_72_H2O_CO2 run	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1380.80293887; eV
	10-Jul-2022	/solvation sol-off-Cu(100)-p(3x3)-HCO3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-347.15415750; eV
	11-Jul-2022	/redCO2 OD-Cu-254-OCHCH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1910.60937922; eV
	10-Jul-2022	/redCO2 OD-Cu-277-COCO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1912.20689854; eV
	10-Jul-2022	/redCO2 OD-Cu-277-CO2CO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1920.57964494; eV
	11-Jul-2022	/redCO2 OD-Cu-254-COCOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1908.88820458; eV
	10-Jul-2022	/frequencies frq-OD-Cu-254-COCO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-1912.63669609; eV
	10-Jul-2022	/frequencies frq-OD-Cu-254-CO2CO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-1920.80306585; eV

Results 78441-78450 of 104126 (Search time: 0.052 seconds).