Using Chem Draw program, How can I build a 3D structure of a kaolinite clay mineral unit cell from traditional XRD and FTIR spectral results for performing a Gaussian 98 job?
I have an aqueous solution of Fulvic acid mixed with metal ion solution, how can I measure the concentration of soluble Fulvic acid (quantitatively) and how can I differentiate between chelated...
10 November 2014 9,274 5 View
How can we differentiate between calcite, dolomite, siderite, magnesite and ankerite minerals in carbonatite rocks in thin section under optical microscope?
07 August 2024 2,132 3 View
Dear fellow researchers, I am currently working on a paper where I need to provide a reliable reference that defines and distinguishes between 3D mesh models and 3D city models. Although I am...
06 August 2024 9,986 2 View
I am seeking experimental or applicable data for the liner (LLDPE) interface in FLAC3D numerical modeling of a large stockpile. Could you please recommend suitable references? The preferred data...
05 August 2024 3,665 0 View
I'm fairly new to making homemade comp cells and have done so with some mild success. What is generally an acceptable way of resuspending comp cells during wash steps? I've been told to swirl the...
31 July 2024 8,309 0 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
Dear all, I am working on particle deposition in human's & rat's respiratory airways using CFD and I am looking for the 3D CAD file for my simulations (STEP or IGES format). If somone has such...
29 July 2024 1,092 2 View
How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program? for example: Excited State 17: Singlet-A 5.1359 eV 241.41 nm...
28 July 2024 9,165 2 View
Dear All, I use Quantum Espresso. I want to optimize the structure of the carbon nanotube using the vc-relax. I got confused about how to fix cell_dofree here. For 3D, cell_dofree = 'all' or...
22 July 2024 5,708 0 View
Hi everyone, I'm working on calculating the activation energies for some redox reactions using Gaussian, Here are the reactions I'm interesting: Py•−+ 3O2 → Py + 3O2•− Py•− + 1O2 → Py + 1O2•− Is...
18 July 2024 4,418 3 View
Using DFT/B3LYP/6-311++G
17 July 2024 7,720 1 View