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, polarity, pka etc
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.
06 July 2019 8,756 3 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...
07 August 2016 5,711 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...
03 April 2016 5,245 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...
03 April 2016 8,105 4 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?
09 October 2015 2,775 3 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...
09 October 2015 7,496 2 View
Is there any free program for the calculation of the kinetic diameter of molecules?
08 September 2015 360 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...
11 December 2014 8,297 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...
09 October 2014 4,012 11 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...
07 August 2014 9,909 12 View
I'm currently working on calculating the collision cross section (CCS) for various ions, and I'm facing challenges when dealing with sodiated and multiply charged ions. Most of the resources I’ve...
08 August 2024 8,329 0 View
If we map as a continuous motion an ionising electron (beginning its journey at n=1) in an H atom, a specific hyperbolic spiral appears (see animation). When we solve this spiral formula, we find...
07 August 2024 5,343 2 View
Let's say we have a standard, regular hexagonal honeycomb with a 3-arm primitive unit cell (something like the figure attached; the figure is only representative and not drawn to scale). The...
07 August 2024 1,937 1 View
Hi, I know that low molecular weight (MW) molecules generally tend to have higher mobility, while high molecular weight molecules tend to have lower mobility. However, in my experimental...
06 August 2024 1,495 2 View
Hello everyone, I'm encountering an issue with my electrochemical impedance spectroscopy (EIS) measurements and would appreciate some insights. Experimental Setup: Electrodes: Gold interdigitated...
05 August 2024 3,783 2 View
kindly reply me. Thanking you in advance.
05 August 2024 7,727 4 View
Is it possible to conduct a molecular dynamics simulation to see the effects of a specific carbohydrate on the structure of lipids (e.g., micelle structure)? I am a beginner in this field and plan...
03 August 2024 3,371 3 View
I am using a windows system, what software I should use for hydration shell analysis with molecular dynamics?
02 August 2024 3,143 4 View
Molecular docking software/ websites?
02 August 2024 8,704 7 View
Following curve related to Co0.6Mn0.4Fe2O4 Magnetic nanoparticles with extra phase a-Fe2O3. I will appreciate to help me to interpretation this spectroscopy, especially the blue line.
31 July 2024 9,140 2 View