Which one needs to be considered in the calculation of IP/EA? Either Adiabatic Approximation or Vertical Approximation?

01 February 2016 5,837 3 View

Is it possible to build a crystal structure of a particular molecule using Gaussian 09?

Hi, I have no experimental data but I want to build a crystal structure of a particular molecule and do some calculations. Is it possible with Gaussian 09?

10 November 2015 9,143 0 View

How do I calculate refractive index using Gaussian 09?

Hi, I want to do excited state calculation of anthracene in its solid state environment. For that we required static dielectric constant (eps=number) and dynamic dielectric constant...

06 July 2015 7,294 18 View

Is there any way to obtain approximate or accurate molar extinction coefficients?

02 March 2015 1,480 16 View

What should I do when i get oscillator strength values more than 1?

29 October 2014 9,814 11 View

What should I do when i get oscillator strength values more than 1?

09 October 2014 5,074 11 View

How does one calculate charge carrier mobilities?

Is it possible to calculate charge carrier mobilities in a molecule using reorganization energies?

07 August 2014 670 1 View

How does one generate Graphyne and Graphdiyne structures?

How we can generate Graphyne and Graphdiyne structures? Is there any web for it ? (as like tubegen for CNT)

07 August 2014 7,889 2 View

What is the keyword for pH in Gaussian 09?

I want to check optical/electronic properties of some molecules at different pHs. Is there any keyword to set the pH manually in Gaussian 09?

03 April 2014 8,578 1 View

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View

Formulation of polymer color flakes

I am writing to request some information for making polymer color flakes. I would appreciate the help.

17 March 2021 0 0 View

What is the production process of CaFe ferroalloys?

I looking for ferro calcium production process

03 March 2021 1,755 4 View

12% ledeburitic cold work tool steel, etched for revealing retained austenite, any help for clarifying?

Hello everyone. Given microstructure image belongs to a 12% ledeburitic cold work tool steel (annealed and tempered). The sample was etched with picral (100 mL ethanol and 4 g picric acid). I...

02 March 2021 4,119 3 View

How Can I bring as much common elements in steel as possible to calculate stable phase(s) in OpenCalphad?

As I was tweaking step-by-step OpenCalphad6 Macros step1.ocm involving phase and thermal property calculation of a High-speed steel, I could not incorporate more than 6 elements in the steel...

01 March 2021 8,840 1 View

How can you bring two structures together to create an adhesive bond in LAMMPS?

I have created an Ice 1h crystalline structure and an Aluminium substrate structure and equilibrated both at 250K. Now I need to bring them together in a way that an adhesive bond is created....

01 March 2021 3,325 2 View

How to check the uv-vis absorption of nanoparticle by surface plasmon resonance?

I try to check the uv-vis absorption of Indium nanoparticle. Now I am measuring in solution, can I measure it in the form of a film?

01 March 2021 930 3 View

Can polymer concentrations be calculated based on the number average molecular weight?

Hello, I spin-cast two different polymers onto wafers and measure their height as a function of initial concentration. For polymer A, I have the weight-average molecular weight (Mw) as well as...

28 February 2021 7,882 2 View

What is the density for pva electrospining?

I'm Juan Carlos, a high school student who is working with electropinning, I made an electropinning machine with a 21g needle and a 30kv high voltage source and the distance between my needle is...

28 February 2021 298 3 View

Is anyone familiar with the cyclic compressive fatigue testing (BS EN 12697 - 25) ?

I would like to get more information on the cyclic compressive fatigue testing (BS EN 12697 - 25) which is typically done for bituminous material in pavement design. Any one can advise on the...

28 February 2021 2,004 3 View