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

Search

previous
1
...
9356
9357
9358
9359
9360
9361
9362
...
9372
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Apr-2024	/Ag/100/K_3_H2O/NEB/CO2+H2O_e_COOH sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-253.13524198; 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/5_H2O 5_8200	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-73.09877499; eV
	19-Nov-2024	/Ag/cluster_calcs/K_SS_IP/5_H2O 5_5600	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-73.17992645; eV
	25-Apr-2024	/Ag/100/K_3_H2O/NEB/H2O_e_H sol_vs37_on	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Geometry optimization	DFT	-	-230.34041017; eV
	3-Mar-2025	/Ag/111/no_cation/GC_DFT/2_1/COOH atop	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-122.07837461; eV
	19-Nov-2024	/Ag/111/Ba_3_H2O/CO2 sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-259.97306873; eV
	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
	19-Nov-2024	/Ag/211/K_3_H2O/HCOO freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-227.55186863; eV
	19-Nov-2024	/Ag/MD/Ba_72_H2O_CO2/slow_growth/Ba_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	-	-1380.65499030; eV

Results 93581-93590 of 93712 (Search time: 0.055 seconds).