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

Search

previous
1
...
8074
8075
8076
8077
8078
8079
8080
...
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/Li_72_H2O_CO2/sg/CO2_COOH 4	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1378.13050590; eV
	19-Nov-2024	/Ag/MD/Li_72_H2O_CO2/sg/CO2_COOH 5	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1377.80650086; eV
	19-Nov-2024	/Ag/MD/Li_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	-	-1378.52438489; eV
	10-Jul-2022	/solvation sol-off-OD-Cu-254-H2O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1848.55962389; eV
	10-Jul-2022	/solvation sol-on-Cu(100)-p(3x3)-HCOOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-343.71681576; eV
	10-Jul-2022	/redCO2 OD-Cu-288-OCHCH3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1914.01557500; eV
	10-Jul-2022	/redCO2 OD-Cu-288-HOCCOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1912.48709470; eV
	10-Jul-2022	/redCO2 OD-Cu-288-OCCHO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1909.01867825; eV
	10-Jul-2022	/redCO2 OD-Cu-288-CHO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1893.22020703; eV
	10-Jul-2022	/frequencies frq-OD-Cu-254-CHO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-1893.15226709; eV

Results 80761-80770 of 104124 (Search time: 0.052 seconds).