I am quite new in using Gaussian 09. Is there anyone can share to me the differences between Opt=Z-matrix and Opt=ModRed? Which one should be used under what circumstances? Thank you.
My molecule of interest is a single negatively charged glucose-based molecule that consists of 30 atoms (9 carbon atoms, 8 oxygen atoms and 13 hydrogen atoms). The total valence electrons are 131...
31 December 2017 5,666 11 View
I find it pretty confusing since xanthan gum has both glucuronic and pyruvic acids in its chemical structure, it should release H+ ions upon solvation in an aqueous solution and make it acidic.
31 December 2017 7,806 3 View
Hello experts, Does anyone know any free software about retention index prediction ?
08 August 2024 7,402 2 View
The stability of the Solar System is a complex subject that blends the classical framework of Newtonian mechanics with the modern insights provided by General Relativity (GR). Understanding this...
07 August 2024 2,568 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 1,493 2 View
kindly reply me. Thanking you in advance.
05 August 2024 7,726 4 View
Hello, everyone. I have tried to determine carrier motilities of some materials, by Density Functional Theory, using Quantum ESPRESSO. There are a few methods to do it, like a package called...
04 August 2024 8,891 1 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
Molecular docking software/ websites?
02 August 2024 8,703 7 View
I am using a windows system, what software I should use for hydration shell analysis with molecular dynamics?
02 August 2024 3,142 4 View
I'm trying to perform a frequency calculation using Gaussian via MOBAXterm. The output shows no errors, however, there's no frequency as a result on gausview. The option "vibrations" is not...
31 July 2024 631 4 View
Can we patent a process flow diagram developed using a process simulator but no actual cases is carried out? For example consider a process for certain product manufacture where a new process flow...
31 July 2024 780 1 View