What is the meaning of this error, "RWCPar cannot convert versions"?

I am trying for a TS calculation in gaussian-16W. Several times I tried but results same>. The end of the file it is the message. Can anyone help me to solve the problem? I am using...

07 January 2021 3,192 1 View

Is it possible to design a unite cell from the Supercell structure in Material Studio?

I am working with the Graphene supported organic layer. I have an optimized 3x3 graphene sheet. Now I like to assemble the organic layer on it and then transformed it into an 8x8 sized supercell...

19 October 2020 6,762 3 View

How to assign various input into a designed prosthetics in different section in Abaqus simulation ?

I design a 3D prosthetics in SolidWorks and simulate it in Abaqus. When I select section it assumed full prosthetics as a whole part. But I want to select different section manually and assign...

09 October 2020 2,143 2 View

For cubic system do we need to maintain uniform cell length in all three direction while making a supercell?

Suppose we have a cubic unit cell. We need doping of the alloy with 5 at.%. For that we need to make a supercell for representation the doped composition. So to maintain cubic symmetry should we...

28 July 2020 7,726 3 View

Could you please answer the following Gaussian 09 error message?

I am working in Gaussian-09 for the optimization of a Pd-based structure. I used B3LYP functional and overall basis set DGDZVP. I used the SCRF method for DMF solvent. My input line was as...

11 June 2020 1,870 3 View

A Serious Issue That I Have Faced and Need Help ... Can anyone?

Dear Colleagues, I am working with DMol3 in Biovia Material Studio 2017. Recently while I am working for optimization of a Graphene single sheet 8 x 8, it showed a strange failure notice. I tried...

29 May 2020 8,207 5 View

When i am doping an element Co to a cubic structure(Fm-3m) such Ni2MnGa alloy, do i need to relax ionic positions or just volume and cell relaxation?

When i am doping Co to a ground state cubic Ni2MnGa, after full structural relaxation i am seeing that the structure does not remains in cubic anymore. But i have seen in other papers that Co...

23 March 2020 7,377 3 View

How to find the proper transition state in a DFT calculation?

Dear Researchers, I am trying to find a TS. It is a computational DFT calculation using Gaussian09. I am using the following input section: %chk=tssb36.chk %mem=1000MB %nproc=4 #...

20 March 2020 6,802 6 View

I want to investigate NiTi bi-layer system of 50-50 at%. How to model multi-layer of NiTi?

To make a multilayer first i made a Ni supercell of 3*3*3, consisting of 108 atoms. Then Ti supercell of 2*3*3 was made consisting of 108 atoms. When i tried to stack two layers it shows " Layer...

11 March 2020 8,577 2 View

How to calculate the inter-site exchange coupling parameters Jij between atoms? Do we have to assign spin values only for the atoms of Jij?

The inter-site exchange coupling parameters Jij are calculated as a function of the inter-site distance in alloys. We know we can find J by total energy difference between FM and AFM , then that...

02 March 2020 3,430 3 View

Does Napabucasin soluble in dichloromethane and in ethanol?

I need to prepare a solution of Napabucasin (inhibitor of cancer cell stemness) in dichloromethane. The drug is expensive, so maybe somebody already tried to do it. If it is soluble, what is the...

02 March 2021 9,945 3 View

Could you please recommend some good journal that accept very long revie papers (approximately 6000+ words) in neurosurgery, cancer biology ?

Could you please recommend some good journal that accept very long revie papers (approximately 6000+ words) in neurosurgery, cancer biology ?

01 March 2021 8,087 3 View

Which cell line should we use to perform biological dosimetry experiments?

We are preparing some experiments based on irradiating cells under different conditions in order to evaluate the effects in terms of DNA damage, genetic expression, etc. As our project is...

01 March 2021 3,355 3 View

Is CD44 degraded in lysosome together with hyaluronan after CD44 mediated endocytosis of hyaluronic acid?

Also when RHAMM binds hyaluronic acid, they get internalized, will RHAMM also be degraded? Or both CD44 and RHAMM will be transferred back to the cell membrane? Asking for breast cancer cell line...

01 March 2021 8,169 2 View

Dapi fluorescence protocol for colon cell lines ?

28 February 2021 2,534 2 View

The reason that the culture of white fungi Contamination with green mold(Trichoderma), the culture autoclave at121 for 15 min. What is it?

Is the period to autoclave not enough? The inoculation in a hood and flame and UV and alcohol.

27 February 2021 9,356 3 View

How to empty large intestine in mice ?

Hi all I am working on colon-targeted drug delivery for which I kept mice fasting for 6h using fasting grills during scotophase (dark period). I observed liquid fecal content in the cecum and...

23 February 2021 7,701 2 View

Is it possible that Cancer cells could survive in heparinized blood for 48 hours?

Hi everyone, I am just wondering if we incubated 200 microliter of whole blood with 50 microliter of cancer cells(1bout 5000cells) do you think that cancer would survive for 48 hours?

23 February 2021 3,840 3 View

The PC12 cell line characteristics?

Hello dear scientists, Does the undifferentiated PC12 cell line in terms of chromosome characteristics, proliferation, and drug reactions have the characteristics of cancer cells? Where is it...

21 February 2021 8,945 3 View

What is the minimum number of exosomes/ml to have a good yield of total RNA for Illumina sequencing?

I am using IZON qEV2 columns to isolate exosomes from 100 ml of cancer cell conditioned medium. in NTA analysis I usually see concentration of 2x10^9 particles/ml. But when I proceed with this...

20 February 2021 6,879 3 View