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

Search

previous
1
...
9202
9203
9204
9205
9206
9207
9208
...
9233
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Apr-2024	/Ag/110/K_3_H2O/CO2 opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-253.84675050; eV
	25-Apr-2024	/Ag/110/no_cation/CO sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-199.08959247; eV
	25-Apr-2024	/Ag/111/no_cation/H_ sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-97.25507031; eV
	25-Apr-2024	/Ag/111/no_cation/slab opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	19-Nov-2024	/Ag/MD/Cs_72_H2O_CO2/slow_growth/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	-	-1319.72988341; eV
	25-Apr-2024	/Ag/110/K_3_H2O/NEB/COOH+H2O_e_CO TS	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-256.43464022; eV
	19-Nov-2024	/Ag/cluster_calcs/K_SS_IP/6_H2O 6_6100	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-87.73142214; eV
	19-Nov-2024	/Ag/cluster_calcs/K_1/5_H2O 5_5000	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-73.15350693; eV
	19-Nov-2024	/Ag/cluster_calcs/K_1/5_H2O 5_3900	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-73.05817849; eV
	19-Nov-2024	/Ag/cluster_calcs/K_1/6_H2O 6_8300	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-87.57488906; eV

Results 92041-92050 of 92323 (Search time: 0.051 seconds).