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Authors
Sethio, Daniel
Sethio, Daniel
Documents
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Title
Year
Hits
Downloads
Modified Density Functional Dispersion Correction for Inorganic Layered MFX Compounds (M = Ca, Sr, Ba, Pb and X = Cl, Br, I)
2020
165
0
Accurate Computational Thermodynamics Using Anharmonic Density Functional Theory Calculations: The Case Study of B–H Species
2019
293
63
Theoretical Study of Halogenated B12H(n)X(12-n)2- (X = F, Cl, Br)
2019
121
54
Correlating Boron-Hydrogen Stretching Frequencies with Boron-Hydrogen Bond Lengths in Closoboranes: An Approach Using DFT Calculations
2018
176
0
Critical evaluation of the effect of anharmonicity and dispersion interactions using density functional theory on structural and spectroscopic properties of selected inorganic compounds
2017
422
69
Computational study of the vibrational spectroscopy properties of boron-hydrogen compounds: Mg(B
3
H
8
)
2
, CB
9
H
10
−
and CB
11
H
12
−
2017
325
2
A theoretical study of the spectroscopic properties of B
2
H
6
and of a series of B
x
Hyz- species (x = 1-12, y = 3-14, z = 0-2): From BH
3
to B
12
H122-
2016
421
1
Theoretical study of B
12
H
n
F
2-
(12-n)
species
2015
414
1
Isotope Exchange Reactions in Ca(BH
4
)
2
2015
501
0
2838
190
