What are the available computational software to simulating polymers under high pressure?

I am looking for recommendations for the available computational software that can help to study polymers, especially under extreme temperature and pressure conditions.

02 March 2018 1,115 1 View

What are the current problems in which fewest switch surface hopping method is being applied?

Tully's fewest switch surface hopping method is a semiclassical method to study electronic transitions. This theory is still relevant and can be used to study different problems. Please let me...

08 September 2015 5,447 0 View

What are the most efficient methods to study electronic transitions semiclassically?

08 September 2015 8,096 3 View

How to know the symmetry of a frequency mode of a molecule in Gaussian .log file?

I have a molecule which gets optimised in D3h symmetry. I have also done the frequency calculation of that molecule. However, the symmetry of the frequency modes do not get printed and shows a ?...

01 January 1970 584 6 View

How can I write the input file for EOM-CCSD calculation in Molpro?

I want to plot the adiabatic potential energy surfaces (ground and excited states) of a polyatomic molecule. For this, I want to do EOM-CCSD in Molpro. However, I can't do it. Please help.

01 January 1970 3,283 1 View

Dear all, I was wondering if anyone knows whether MGLtools and Autodock can run on Mac OS?

I have tried to download the 64-bit version of MGLtools however, as many times as I have downloaded and uninstall the programs, an error arises that the app needs to be updated. Thank you.

03 March 2021 5,997 2 View

I got 02 moderator values defining Johnson-Neyman significance regions. Is it an error?

Hi everyone, I am conducting research for my Master's thesis. I am using PROCESS by Johnson-Neyman to analyze my Moderator model. I test the relationship between Public Service Motivation and...

03 March 2021 2,350 2 View

Do I need to do linear regression before running mediation analysis using PROCESS MACRO by Hayes ?

I just wanted to check if I need to run a linear regression separately if I am using PROCESS MACRO to run mediation analysis. Thank you.

02 March 2021 4,359 3 View

Do I need to strip the PVDF membrane before staining it with colloidal gold?

Dear Colleagues, After running Western blot on PVDF membrane and detection using ECL, I would like to stain my PVDF with colloidal gold to be able to allign the ECL image with total proteins on...

02 March 2021 7,829 3 View

PACYC PCR not working after several attempts. Would anyone have any suggestions?

So, I have been trying to run a pACYC PCR which will be used later on for a Gibson Assembly. However the PCR is not working. I have already tried gradient PCR and changing extension time; however...

02 March 2021 1,146 2 View

What SPSS analysis should I run with one IV (with two levels) and two DVs?

Hi, I am trying to figure out which test would be most appropriate to run for the following question: Is there a difference in task blood pressure between smokers and non-smokers? There are two...

01 March 2021 8,235 2 View

OpenBCI eeg--has anyone used them?

I'm looking to try out an off-the-shelf EEG set for some exploratory work. Curious if anyone has used the OpenBCI, and how much set-up work is required. I've heard they are more difficult to get...

01 March 2021 4,128 3 View

Is there any expert in Smart PLS who can help me?

Dear colleagues, I have a manuscript that needs an expert in smart PLS to run the analysis, Is there anyone expert and ready to help me, please?

01 March 2021 8,212 3 View

Why initial concentration of Pb not the same as calculated one when testing using AAS?

I am currently doing research on the adsorption of heavy metal using magnetic reduce graphene oxide. I use AAS to determine the concentration of the heavy metal. I prepare the Pb solution with...

26 February 2021 9,580 4 View

How to run Cross-lagged panel Design on AMOS?

25 February 2021 3,126 1 View