How to calculate circular dichroism in VASP?

More Oleksandr Voznyy's questions See All

About Fuzzy Trees in Matlab?

thanks for all

02 December 2023 6,239 3 View

Does anybody has LC-MS Vipera berus venom chromatogram?

I am looking for LC-MS spectrum of the common adder Vipera berus with or without identification of individual peaks to compare with my results.

17 August 2023 5,877 1 View

What sources about computer methods and means to improve the efficiency of the Information Security Management System can be read?

Looking for objective performance criteria ISMS

30 January 2022 4,491 4 View

Why do my silicon-supported samples in SEM appear to be contaminated with particulate matter?

Dear all Could you, please, advice on the origin of these particulate contamination that appears to happen solely in the matter-containing region of the epoxy slice? I'm investigating insect...

12 September 2021 7,520 3 View

How to generate electron density map in GSAS II?

I want to generate electron density map after Rietveld refinement in GSAS II software.

10 August 2021 1,723 3 View

I feel I am bit outdated - any news with software calculating species trees from gene trees?

I've run into really strong discrepancy between individual genes topologies. Reasons for it quite well known, but what about solutions?

23 June 2021 4,042 0 View

Why palladium is the best hydrogen absorbant?

What is so special about metallic Pd that it can absorb around 900 times its own volumes of hydrogen? I was searching articles, but I couldn't find an answer to this question. All researchers say...

22 June 2021 3,520 5 View

Interpretation of X-ray reflectivity spectrum?

Dear community, I performed XRR measurements on thin film AuAgSi alloys deposited on Si substrate, please see attached image. For simulation i included 2 nm of SiO2 on top of the substrate and i...

03 February 2021 5,611 2 View

What is the best GIS tool to calculate connectivity score for a point along aquatic network?

Hello, I am looking for a GIS tool (ArcGIS, QGIS, R, etc.) that will calculate a measure of habitat connectivity for nodes along an aquatic (estuarine) network? My dataset is comprised of a...

12 January 2021 6,413 2 View

What flange type is used in Zeiss SEMs?

Dear community, do you know whether the vacuum flanges widely used in Zeiss SEMs and FIBs correspond to some standard or not? The picture is attached, the outer diameter is 83 mm.

06 July 2020 8,715 0 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

GC-MS retention index prediticon?

Hello experts, Does anyone know any free software about retention index prediction ?

08 August 2024 7,403 2 View

VASP recognize my insulating alloy structure as not insulating?

Hi, Recently I was running VASP to calculate the spontaneous polarization of my alloy structure. I followed the instructions in this PDF wrote by Dr. Nabin (Nabaraj) Pokhrel, below is my INCAR...

07 August 2024 486 5 View

1. If I can quantize the atom using this hyperbolic spiral and classical physics, could nature do the same?

If we map as a continuous motion an ionising electron (beginning its journey at n=1) in an H atom, a specific hyperbolic spiral appears (see animation). When we solve this spiral formula, we find...

07 August 2024 5,343 2 View

Gromacs first step of minimization ?

I have face this problem anyone help me how to solve this issue ?which is below Fatal error: There are inconsistent shifts over periodic boundaries in a molecule type consisting of 78 atoms. The...

07 August 2024 2,598 1 View

Should I include H atom into C3N5 when i am doing DFT modelling?

Hi all, my experimental XPS results shown that my C3N5 sample consists of N-H bond, hence in this case I should incorporate the N-H bond into my DFT modelling. However, I do notice several papers...

07 August 2024 8,414 2 View

Could you please suggest methods to compare free protein and immobolized protein binding properties?

I have an antibody binding generic protein and I need to compare its activity in a free and immobolized form. I understand that there are a number of methods to determine Kd value of a free...

05 August 2024 5,311 0 View

Why reactivity isn't increased with more empty spots in valence shell?

If from a geometric perspective the non-halogens, non-noble gases have more empty spots in their valence shell, and the filling/exiting of any of the empty spots in the shell constitutes a...

03 August 2024 4,787 2 View

What researches are there for satisfaction level of the hospital attachment for student nurses ?

I am doing a study on nursing students satisfaction on the hospital attachment whether they are satisfied with the clinical attachment or not. I need more research studies on this

03 August 2024 6,985 2 View

Why do paired electrons atoms produce no magnetic field lines?

If you think of electrons with spin as bar magnets, you know bar magnets of opposite polarity as long as they're not occupying the same spatial location don't cancel out each other's magnetic...

03 August 2024 3,927 2 View

David Guzman

I am not an expert on the calculation of CD spectra, but I’d say that for molecules /clusters Orca would be a better option.

Enamul Haque

You will find answer of your question in this link: https://www.researchgate.net/post/Solid_State_Software_for_CD_calculation

Eike Caldeweyher

Check out sTDA-xTB which is free of charge and works even for bigger molecules:

https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/stda/stda

All best

Eike