14 Questions 28 Answers 0 Followers
Questions related from Maria Koyioni
I want to study computationally the mechanism of a reaction for which the ionizing power of the solvent plays a crucial role for the selectivity.
07 July 2019 8,715 3 View
I need to add a new solvent in Gaussian for SMD solvation model. What keywords I can use to define the parameters for the new solvent such as: hydrogen bond donor ability, ionizing power,...
03 March 2017 3,702 0 View
I m running cyclic voltammetry experiments with nBu4NPF6 as electrolyte, DCM as solvent, Pt as counter electrode, glassy carbon as working electrode, Ag/AgCl 1M as reference electrode. When I ran...
08 August 2016 5,650 27 View
When running TD calculations the resulting excited states have contributions from several transitions (e.g. from HOMO-1 to LUMO and and from HOMO-2 to LUMO). Why is that? Theoretically If I have...
04 April 2016 5,201 5 View
How can I obtain the electrostatic potential surface of an excited state using gaussian? am running a single point TD-SCF calculation and am using the keyword density=current. Do I need to add any...
04 April 2016 8,055 4 View
We are interested on analyzing complexes of DNA with MALDI-TOF. The samples are in water but when we applied the samples on the MALDI TOF plate while the water evaporated off the sample remained...
10 October 2015 7,449 2 View
I want to calculate the diameter of a molecule. Can I do an ellipsoid fitting with Ballview. Or is there any other user friendly software that can do this job? Or also measuring distances etc?
10 October 2015 2,743 3 View
Is there any free program for the calculation of the kinetic diameter of molecules?
09 September 2015 303 0 View
Hello, we have a ground steel target for MALDI. There is a small black chip sticked to the steel, which is for the instrument recognizing the ID of the target. This have been detached during...
12 December 2014 8,246 4 View
Hello, I want to download ISIS draw on my computer. I have been informed that you can download it free of charge from the internet but I cannot find the corresponding website from which I can...
10 October 2014 3,974 11 View
Does any one know about polymer bound fatty acids? Where do they find applications? Have they been used in tablets/supplements? Are there any regulations regarding their usage? Also, if you have...
08 August 2014 3,059 1 View
I am running optimizations with DFT on molecules with S-S bond but the output file shows no bond between the sulfurs (frequency calculation on this, however, gives zero imaginary frequencies). I...
08 August 2014 9,868 12 View
Am running a DFT-RB3LYP/6-31G(3d) optimization which terminated with the following error? "Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals....
08 August 2014 9,784 18 View
I am running TDSCF calculations using the DFT method and many times for some transitions the coefficient is negative. Could you please explain to me what is the meaning of this?
12 December 2013 7,887 5 View
