How can I calculate HOMO and LUMO energies from single crystal cif file without using Gaussian?

I am searching for software ( not Gaussian) to calculate HOMO and LUMO diagram along with energies by giving input as my crystal cif file. I tried it in Crystal Explorer and I could see the HOMO...

01 February 2020 5,745 3 View

How to grow a Schiff's base crystal?

What will be the combination of solvents helping my crystal growth. My compound is an imine and basically a salt type. It has Cl- as counter ion.

31 December 2019 6,960 8 View

Looking for Materials with high thermal expansion coefficient and high temperature resistance?

03 March 2021 8,272 1 View

After a reference from Int J Body Compos Res, can any body help?

Hi, I am after the reference below, my library says it cannot obtain a copy either locally or internationally, any help appreciated! Chris Wang ZM, Heshka S, Wielopolski L, Pi-Sunyer FX, Pierson...

03 March 2021 6,193 1 View

Can we block unwanted images during the x-ray prediction?

i am try to classify the x-ray images. During classification , can i block unwanted images (except x-ray image).

03 March 2021 7,100 1 View

What is the production process of CaFe ferroalloys?

I looking for ferro calcium production process

03 March 2021 1,755 4 View

Chlorinated organic formation in odor control scrubbers using hypochlorite?

I'm involved in a study of odor control technologies for municipal wastewater treatment plant. One of the control options involves a chemical 2-stage (acid/alkaline) packed bed scrubber. The...

03 March 2021 3,661 2 View

Why Austenite grains in steel show much more twinning than ferrite grains?

It is oftentimes said to be a distinctive metallographic trait that differentiates a fully austenitic and a fully felly ferritic steel without etching that might distinguish between two. Why...

02 March 2021 728 2 View

What are anisotropic electrical and optical properties of a semiconductor due to?

In some materials, properties such as band gap, thermal conductivity differ along different crystallographic axes. What are the basics?

01 March 2021 1,923 3 View

Ester cleavage conditions?

Hi all, I need to cleave the ester in Ethyl 2-amino-1H-imidazole-5-carboxylate to make the carboxylic acid and retrieve the product from solution to use in downstream applications of linking to...

01 March 2021 8,766 3 View

Does anyone know to clarify these changes?

01 March 2021 1,290 2 View

1 nm thick MgO thin-film to be deposited on Si wafer using thermal evaporation. What will be the optimum deposition conditions?

Favourable conditions of base pressure, rate of deposition. Also, by which characterisation technique to be used to verify the thickness of the deposited film.

28 February 2021 3,640 3 View