How to model the interaction of small molecules on an ice surface in Quantum Espresso?

Hi all, I am interested to know how do I model the interaction of small esters onto the ice surface. As I am new to QE, I am not sure what parameters should be varied and also how does the input...

08 September 2019 2,747 6 View

How to calculate the T1 diagnostic values while carrying out CCSD(T) calculations?

I am carrying out single point energy calculations on the reaction of phenyl radicals with propionaldehyde. In relation to know the multi-reference character in the system, I wanted to know the...

05 June 2017 6,840 1 View

How to carry out the optimization of IO radicals using Gaussian 09 software?

05 June 2017 9,175 2 View

In Gaussian calculations, how to solve the problem of link 9999?

I understand that this error generally comes when the optimization step didn't complete and it ended abnormally. I have looked into the Gaussian error messages online, which suggested me some...

04 May 2017 7,226 3 View

Can somebody provide me the quantum yield of nitrosobenzene at 248 nm?

Photolysis of nitrosobenzene at 248 nm leads to the formation of phenyl radicals. So to know the phenyl radical concentration, information about the quantum yield is of great importance.

31 December 2016 3,986 3 View

How to resolve the problem of negative frequency in the Polyrate 8.0 output for reactants and products?

Actually, I am submitting the job into the Polyrate 8.0 software for my reactants and products to calculate the rate coefficients for a particular reaction. But, in the output, I am getting some...

11 December 2016 7,934 3 View

What kind of fluid could I use for a pitfall trap that also does not invalidate molecular testing?

Hi, I want to start testing pitfall trap to obtain ants samples, but I need to conduct molecular analysis on those insects. So, what kind of fluid can I use? Ethanol expires too early and I need...

03 March 2021 5,978 5 View

Would fecal samples stored at -20C for over a year impact metagenomic analysis?

Dear All, I have access to some rodent fecal samples that have been stored at -20C instead of -80C. Anyone have experience with the impact of stowage condition on comparative metagenomic analysis...

01 March 2021 2,512 1 View

Does different dilution factors affect negatively on NH3 reading ?

I have a sample of treated water sample & asked to obtain ammonia conc. in sample using a machine with 5-25 ppm detection range. However, upon testing with different dilution factors, all...

27 February 2021 8,483 3 View

How to compare 2 samples recruited with different sampling methods?

If I want to compare characteristics of 2 groups of patients, one group is recruited from a random sample of the general public while another group is from a sample with a fixed gender (male to...

26 February 2021 3,526 3 View

Can random sampling have inclusion criteria?

As random sampling means that everyone in the population have an equal chance to be chosen, can it have inclusion criteria? My research participants have been chosen based on the inclusion...

26 February 2021 6,905 10 View

Steps to calculate activation energy by coats & redfern method?

I'm a chemistry student and I'm researching the kinetic degradation of mixed plastic waste. I'm having trouble calculating the activation energy by the coats & Redfern method. The data that...

24 February 2021 974 1 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

Onset of Photo Oxidation in Polymers?

Hi! I am looking for some specific information in regards to the minimum amount of UV intensity required to begin the photo degradation process in polymers. I understand each polymer is...

15 February 2021 7,703 4 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