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 9,197 5 View
I understand there are a lot of software programs that can simulate DED by going through specific modeling, simulation, and commands. For me, that was time consuming and results were not accurate....
24 February 2021 4,428 3 View
Hello everyone: I am looking for a simple software program to model chemical bonds. The purpose is to generate a high-quality graphical abstract for a top leading journal in the field of...
23 February 2021 8,012 3 View
When I run the job for TS(QST3) in gaseous phase, it was completed without any error. But when I add water in CPCM model it terminated with an error: Inconsistency: ModMin= 2 Eigenvalue=...
21 February 2021 3,198 2 View
I am trying to register a light micrograph onto a 3D CT data set, as I want to extract the corresponding image from the CT data set. Is there any software or program can do this accurately? I am...
21 February 2021 8,220 3 View
I have a massive of x, y, z coordinates of 2D surface in 3D space, which builded in Ansys HFSS or AutoCAD. How can I get the analitical aproximation of this surface by formulas?
21 February 2021 3,444 7 View
I am trying to simulate a simplified version of a beam resting on 10 points using Abaqus. The solutions I want to obtain are the Reaction Forces in each resting point or area when applying a...
21 February 2021 3,075 2 View
I have 15 slices of the nucleus at different z-heights from confocal imaging. I would like to use these slices to reconstruct the 3D nucleus and ultimately estimate the surface area of the...
20 February 2021 6,967 1 View
For example, I have this phonon dispersion(Fig. 1), and now I would like get vector of atoms which describes TA1 in P. I know v_sim can show vibrational animation of specific mode, but I do not...
20 February 2021 4,332 4 View
I am a Master student in Biomedical (Bio-electrical) Engineering and work on " 2D-3D registration ( CT and X-Ray) as my thesis. I created DRR from CT and want use CNN( Convolutional Neural...
19 February 2021 6,354 3 View
Dear friends, I am a beginner at DFT calculation. I have done a structure optimization using DFT- B3LYP/6-31G*, Nevertheless, I don't know How to calculate the Atomic Polar Tensor (APT) in...
17 February 2021 9,082 3 View