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Questions related from Mudar Ahmed Abdulsattar
Frequently, I face molecules that do not converge in geometrical optimization using gaussian09 calculations. Is this a sign that this molecule is unstable?
16 July 2016 3,296 13 View
Gibbs free energy of reaction of a gas with the metal oxide can give an indication of the metal oxide sensor operating temperature. However, references in this subject are vary rare. Is this...
02 June 2016 8,380 2 View
Every gas sensor has an optimum temperature to work at. Some sensors work at room temperature others at elevated temperatures that reach for example 400 degree centigrade. My question: is there...
15 February 2016 2,118 3 View
II-VI compounds such as ZnO, CdSe, ZnS, etc. do not converge easily using ab initio methods including DFT. Is there any exception between these methods? Is there any other method to perform ab...
16 October 2014 708 18 View
DFT methods are numerous such as LSDA, PBE, BLYP, B3LY etc. How can we choose between them in a particular calculation?
05 October 2014 205 4 View
For a molecule of high number of heavy atoms (around 100 Germanium like atoms) what is the appropriate basis set that can sustain reasonable accuracy in comparison with experiment and reasonable...
04 October 2014 7,397 15 View
NMR spectroscopy is widely used to determine the structure of molecules. Can NMR be used to determine the size of nano particles? Do its spectral lines vary with the size of a nano particle?
28 August 2014 2,918 8 View
X-ray structure factors can be calculated from the electronic charge distribution produced from molecular or solid state ab initio quantum mechanical program. Is there any such free software?
08 August 2014 4,795 2 View
Popular experimentally investigated nanotubes are carbon nanotubes, silicon nanotubes, BN nanotubes, WS2, TiO2, ZnO…etc. Some researchers suggest all III-VI compounds such as AlP, GaAs, GaP,...
31 July 2014 1,692 3 View
As an example, a molecular orbital calculation job takes one day (24 hours) on an i7 four core personal computer, what is the time it takes on a specific supercomputer?
13 July 2014 7,060 8 View
I tried with no success to perform frequency calculations of a periodical system using Gaussian 09 program. If this is not possible, is there any other program that can perform this task?
04 July 2014 4,729 4 View
Ab initio calculations takes a very long time and resources. Is there anyone who can advise me on the best computer to be used in performing such tasks?
22 January 2014 941 8 View
Most references give the range of energy gap for single wall carbon nanotubes.
25 October 2013 9,671 2 View
