Two Ground State Conformers of the Proton Sponge 1,8-Bis(dimethylamino)naphthalene Revealed by Fluorescence Spectroscopy and ab Initio Calculations

1998 ◽  
Vol 120 (19) ◽  
pp. 4840-4844 ◽  
Author(s):  
A. Szemik-Hojniak ◽  
J. M. Zwier ◽  
W. J. Buma ◽  
R. Bursi ◽  
J. H. van der Waals
Keyword(s):  
Fluorescence Spectroscopy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ground State ◽  
Proton Sponge

Ab-Initio Calculations of the Electronic Structure and Properties of Titanium Carbosulfide

1995 ◽  
Vol 408 ◽  
Author(s):  
Bala Ramalingam ◽  
Michael E. McHenry ◽  
Warren M. Garrison ◽  
James M. MacLaren
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ground State ◽  
Manganese Sulfide ◽  
Structure And Properties ◽  
Host Matrix ◽  
Inclusion Phase ◽  
Equilibrium Lattice Constant ◽  
Volume Curve ◽  
Titanium Carbosulfide

AbstractTitanium carbosulfide (Ti2CS) is frequently found as an inclusion phase in Ti - containing steels. It is of considerable interest because, whenever present in preference to the more common manganese sulfide (MnS), it significantly improves the toughness (a very desirable property) of the steel. Currently, to the best of our knowledge, there is no data, either computational or experimental, regarding the structural properties of Ti2CS. This data is needed to understand the influence of the Ti2CS inclusions on the toughness of the host material.In this paper, our results from the ab-initio calculations, using the LKKR-ASA (Layer Korringa Kohn Rostoker method in the Atomic Spheres Approximation) on the equilibrium ground state properties of bulk Ti2CS are presented and discussed. In particular, attention is focused upon (a) the Energy – Atomic Volume curve generated to calculate the equilibrium lattice constant and the bulk modulus, and (b) the density of states calculations. The application of these results to the subsequent study of an interface involving the carbosulfide and the host matrix is also illustrated.

Vibrations of S1 (1B2u) p-difluorobenzene-d4 S1-S0 fluorescence spectroscopy and ab initio calculations

1993 ◽  
Vol 97 (21) ◽  
pp. 5506-5518 ◽  
Author(s):  
Harry J. Elston ◽  
Ernest R. Davidson ◽  
Fred G. Todd ◽  
Charles S. Parmenter
Keyword(s):  
Fluorescence Spectroscopy ◽  
Ab Initio Calculations ◽  
Ab Initio

Optoelectronic pressure dependent study of MgZrO3 oxide and ground state thermoelectric response using Ab-initio calculations

2019 ◽  
Vol 27 (2) ◽  
pp. 194-201
Author(s):  
N.A. Noor ◽  
M. Rashid ◽  
Q. Mahmood ◽  
B. Ul Haq ◽  
M.A. Naeem ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ground State
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