Is it justified to compare the free energy change of two reactions and conclude one is more favourable than the other?

Suppose we consider the binding of a ligand L to a metal M, M+L=ML and M+2L=ML2 . We compute the Gibbs free energy change for two reaction using DFT. But can we compare this two free energies to...

12 January 2021 5,893 4 View

Does Tea Garden proves to be an alternative to forest landscape?

Is there possible that the Tea Gardens proves to be an alternative habitat to forest dwelling organisms? If yes, what pressure do they face in relation to anthropogenic pressure?

03 January 2021 429 13 View

How to run solver in Nektar++?

Hi! I am introducing myself very new to Nektar++ (https://www.nektar.info/) opensource code. I installed the code according to the user guide manual. The installing process shows success. --...

02 January 2021 8,977 3 View

Relating SOMO-LUMO gap and stability for a Open shell system (Unrestricted Calculation)?

It is well known that for a closed shell (all electrons are paired up) molecule, the HOMO-LUMO gap is related to its stability. However, I often see that the same argument is used for open-shell...

01 December 2020 6,771 4 View

How can we block ROS production in-vivo in mice?

I want to block ROS production in mice and, therefore, looking for probable inhibitory compounds/protocols. I would appreciate it if anybody shares his/her knowledge of this.

25 August 2020 7,265 4 View

Where to get dark networking data?

Hi, I want to study the dark network structure (social network for criminals). I want to study the network connections, important factors, significant leaders of the network. I already found one...

23 August 2020 4,239 3 View

How do I generate the residuals in STATA after a CCE-GMM estimation?

I used the following codes to use the CC-GMM estimator developed by Neal (2015). I have treated the immigration variable (LIMM) as the endogenous variable. I attempted to instrument the endogenous...

16 August 2020 9,999 4 View

Should I use the absolute value of a correlation coefficient?

I have calculated the Pearson correlation coefficient for two sets of values using excel. I got the value in the negative number. I know that the idea of getting a negative correlation means that...

24 July 2020 6,317 13 View

How to create lncRNA miRNA network?

Hi, I am trying to make a network between DElncRNAs and DEmiRNAs. Most of the DElncRNAs having NONHSAT, NONHSAG IDs. Is there any database or online tool which can map these IDs to miRNAs? I have...

10 April 2020 5,168 1 View

Puzzle1 Shake-hand Solution?

Hi All, As most of us are home quarantined and may not have enough chance to pump our brain muscles, herein I am introducing a brainstorming session, Puzzle Series. Just a bit refreshment within...

31 March 2020 7,111 3 View

What software programs can directly simulate Additive Manufacturing Directed Energy Deposition (DED)?

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

I am looking for a simple software program to model 3D chemical bonds. The purpose is to generate high-quality graphical abstracts. Any suggestion?

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

No title

23 February 2021 4,014 3 View

Which programs are to be used to register 2D image onto a 3D image data set?

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

What is the better software for approximation of 3D surface with equations?

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

How can I obtain Reaction Forces in ABAQUS?

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

How to convert 2D stack images to 3D to obtain surface area of nucleus?

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

How to get the vector of a specific vibration mode in phonon dispersion?

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

Has anyone used deep learning for 2D/3D REGISTRATION ?

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

PV system design. 3d modelling and Analysis?

I have been looking for a good cost-effective tool for 3D modelling a glass-glass solar module system. I was initially considering Skelion as a tool but it does not look very promising, a bit...

13 February 2021 8,126 1 View