How to do XANES theoretical simulation with DFT with Gaussian?

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Despite single-cell RNA, how can I characterize a new cell subtype/phenotype?

A new cell subtype was found out only during regeneration phases after a cuprizone-induced demyelination model. How can I characterize this cell? It is important to highlight that was already...

13 February 2021 1,245 1 View

Permanent Fluid temperature initialization in Ansys Fluent?

Dear researchers, I am coupling Design Optimization with ANSYS Fluent in Workbench 2020 R2. I can do the analysis. I am patching the initial Temperature values of the zones. However, the patch...

28 January 2021 4,265 2 View

Luciferase assay for miRNA-gene: How to obtain DNA (PCR product) from the mutated primer?

To perform the Luciferase assay for microRNA-gene interaction its necessary a primer (wild-type) to amplificate the specific ligation site and also a mutated primer. But if your primer has a...

19 January 2021 8,568 3 View

How to couple Moldex 3D with MATLAB for design optimization of an injection mould?

Hello, I would like to use the software Moldex 3D for the design optimization of an injection mould. How can I couple Moldex 3D with a MATLAB code? Any help appreciated, I wish you all a happy...

09 January 2021 569 2 View

How to setup ANSYS Fluent for simulating the filling stage of an injection mould?

Hello, I am using ANSYS Fluent for simulating the filling stage of an injection mould. However, when comparing the results with those of specialized software, such as Moldex 3D, I found the...

07 January 2021 7,992 1 View

Which plants and trees have the best ability to prevent the entry of particulate matter (PM2.5 and PM1) and nanoparticles in indoor environments ?

In recent years our group has highlighted the importance of trees and plants in public and recreation parks in large mega cities. However, we are interested in developing "green shields" to be...

05 January 2021 6,500 3 View

How to phosphorylate specific residues on pymol?

Hi everyone, I am using the pyTMs plug in on Pymol to phosphorylate a particular threonine in my protein. I am having difficulty in selecting only one or two residues - it seems I can only...

05 January 2021 230 3 View

How to perform Potential Surface Energy Exploration (PES) calculations?

I would like to receive help, as I am trying to make an analysis of the ethanol PES, but the calculations are always giving error. I use the conda-forge version of xtb (* xtb version 6.3.2...

04 January 2021 602 2 View

How do you create a funnel plot in STATA to assess publication bias using proportions from the metaprop command (for a meta-analysis)??

Hi everyone! I am trying to use STATA to create a funnel plot to asses publication bias using proportions from studies for a large meta-analysis (having used the metaprop command). I"m having...

09 December 2020 6,096 3 View

How to get the model shape matrix from Nastran?

I need to include the bending mode dynamics in my simulation. So far, I am only considering the rigid body dynamics. So I need to implement the following equation: q'' + Kg*q = Phi*F(t), where:...

19 November 2020 4,270 5 View

How to resolve Gaussian error termination " Error termination via Lnk1e in F:\G16W\l103.exe" for TS(QST3)?

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

How to calculate the Atomic Polar Tensor using DFT ?

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

Access to supercomputer resources in India?

Hello everyone, I want to perform some gaussian calculations and want to use Materials studio for my research work. Can anyone guide me how to get access to supercomputer resources in India for...

15 February 2021 8,264 3 View

Why we use feature normalization before using the Gaussian kernel in SVM?

Support vector machine

09 February 2021 6,405 3 View

Does Gaussian 09W software take too long to give a result if we have a large chemical structure ?

DFT - gaussviev - gaussian09W - HOMO - LUMO

08 February 2021 6,012 5 View

How to calculate enthalpy of formation of Polymers taking into account the terminal end groups?

I am trying to find methods for theoretical calculation of enthalpy of formation of Polymers. till now I have found the oligomeric method (Gaussian) which uses the extrapolation of results from...

05 February 2021 9,707 4 View

How to identify when a gaussian program is about terminate normally?

Dear all, I am trying to optimize a bimetallic complex using # opt=tight b3lyp/lanl2dz scf=qc geom=connectivity. The program is running for around 5 days but the size of the .chk remains same...

05 February 2021 8,721 3 View

I have started a gaussian calculations for DFT analysis of phytochemical, it is showing a error 2070?

I am doing optimization of a phytochemical but when i submitted the file for calculations it shows error 2070. Can anyone please tell me what does it mean? and what should i do to solve it. I have...

30 January 2021 7,932 1 View

Does the power law behavior can be approximated with Gaussians?

In epidemiology, earthquakes, tokamak disruptions etc., there is possibility of approximations with the sequence of Gaussians and with the appropriate risks ( see my papers in Journal of Fusion...

26 January 2021 5,411 5 View

How to calculate radial distribution function (RDF) of a complex from Ab initio MD simulation trajectory?

Hi all, Is there any software or webserver to read the molecular dynamics (MD) simulation trajectory which obtained from Ab initio MD simulation to calculate the atom-atom radial distribution...

25 January 2021 9,474 3 View