How to calculate ionization potential of polymers using DFT?

More Preeti Yadav's questions See All

How can we calculate ionization potential from DFT using gaussian?

what is the difference between vertical ionization potential and adiabatic ionization potential and how can we calculate it by gaussian?

05 June 2019 9,008 2 View

How can we extract the raman data from the gaussian output file?

I have performed the optimization of hexapyrrole for determination of raman spectra using B3LYP geometry with 631G(d) as basis set in gaussian. However I am unable to extract the raman spectral...

04 May 2019 2,121 4 View

How to electrodeposition at constant potential by chronoamperometry in metrohm autolab?

I want to perform electrodeposition of polyaniline at constant potential using NOVA software(Metrohm Autolab PGSTAT 204). Basically I want to deposit the material at a particular potential by...

04 May 2019 1,834 5 View

How can we calculate the amount of polymer deposited during electropolymerization via cyclic voltammetry?

I am working on the electrochemical synthesis of organic polymers for application in energy storage devices. For this I need to calculate the amount of polymer deposited on the electrode during...

10 November 2018 7,804 4 View

Which Scopus Journal provides the most affordable fees?

"PUBLISHING IN A SCOPUS JOURNAL" Researchers are now at a cross road. The critical need to publish in a Scopus or ISI, etc journal is ever vital. Journal Publication fees must be submitted....

10 August 2024 8,621 1 View

Adhesion strength of coating?

How can I determine a good adhesion strength range for coatings on polymer surfaces, such as DLC on polymer substrates? Is there a specific threshold for adhesion strength (from T-peel tests)...

10 August 2024 942 3 View

Seeking Advice on Viability and Execution of Undergraduate Thesis Topic?

Hello everyone, I am currently developing a thesis proposal and would appreciate your input on its viability and how to effectively carry it out. My proposed topic is: "Does the perceived threat...

10 August 2024 8,992 0 View

Who will be moral responsible for the death of thousands of people in the event of an earthquake?

Who will bear moral responsibility for the deaths of thousands of people in the event of an earthquake? Weeks and months remain before the onset of strong earthquakes that bring death to...

08 August 2024 6,134 12 View

How to increase simulation box size?

We intend to study the interaction between peptides and polymer (like PP, PE and PS) through MD simulations using Martini force fields ( Martini 2 for PP and Martini 3 for PE, PS). We have...

08 August 2024 4,842 0 View

Are there any instruments for studying time similar to the way it is in space?

There are a huge number of methods for studying objects in space, according to the senses (and not only). Mechanical, thermal, optical, acoustic, electrical, magnetic, based on particle beams,...

06 August 2024 7,102 0 View

How to heat polymer for about 130° without oil bath ?

is there any other way to heat a polymer evenly other than oil bath if so what are those and how to use it

06 August 2024 947 1 View

In the case of a wound l recurrence after radical breast cancer and sentinel lymph node biopsy. Are the sentinel lymph node procedure recommended?

In the case of a wound l recurrence after radical breast cancer and sentinel lymph node biopsy. Are the sentinel lymph node procedure recommended? If no axillary lymph node dissection was not...

05 August 2024 8,056 1 View

Regarding a model for simulating battery charge and discharge, what do you consider to be high fidelity?

Regarding a model for simulating battery charge and discharge, what do you consider to be high fidelity? What is the acceptable percentage of error (regardless of the metric)? Could you suggest...

03 August 2024 5,358 0 View

Interested in a SCOPUS collaboration?

Hi RG family. My team and I are working on some SCOPUS publications and we need co-authors who are willing and capable of undertaking both qualitative and quantitative-based studies. The scope...

02 August 2024 7,843 0 View

Gyorgy Banhegyi

In my understnding the ioniztion potential is the energy difference between the HOMO and LUMO orbitals.

Shrikaant Kulkarni

Ionization potential term is applicable to metals as they are amenable to ionization because of surplus electrons present in their ultimate shell and the energy required to dislodge them is ionization energy which is a measure of ionization potential of a metal/s in question. Polymers are not ionizable so no question of application of the term to it in principle.

Abdelkader BOUAZIZ

Dear all, hope the attached files will bring addition to the answer of this question. My Regards