What is the meaning of 1 2 0.5 4 0.5 8 0.5 6 0.5 10 0.5 12 0.5 in geom=connectivity in Gaussian 09w ?

what is the meaning of 1 2 0.5 4 0.5 8 0.5 6 0.5 10 0.5 12 0.5 in geom=connectivity in Gaussian 09w ?

05 June 2018 4,213 0 View

Docking of a drug molecule to a protein in Autodock.

04 May 2017 9,018 1 View

Is it possible to do molecular dynamics in Gaussian 16?

Gaussian 16 direct calculation of molecular dynamics.

02 March 2017 2,124 1 View

I want to do molecular dynamics study of a small drug molecule with a protein using Gaussian 09W. How can I proceed?

02 March 2017 6,344 1 View

What is the chemical structure of actylcholine?

What is the structure of acetylcholine?

02 March 2017 9,064 0 View

What information can we get from ADMP calculation using Gaussian 09W?

What information can we get from ADMP calculation using Gaussian 09W? There are trajectories and times in fs data. What can we resolve from those data?

31 December 2016 8,456 1 View

Raman spectra citalopram hydrobromide

Sir, I need the raman spectra of citalopram hydrobromide with the corresponding frequencies. Where can I find it?

09 October 2016 4,119 2 View

Is there any reference for the ir spectra of 1,5 dihydroxy 9,10 anthraquinone?

IR or FTIR Spectra of 1,5 dihydroxy9,10 anthraquinone

07 August 2016 2,337 0 View

MP2 SCRF

I am doing MP2 calculation with scrf model for a hydrogen bonded intramolecuar system. It fails with the statement "UA0: Hydrogen 25 is unbound. Keep it explicit at all point on the UA0: potential...

31 December 2015 227 0 View

Any advice on Proton transfer (shuttle)?

How ground state and excited state Proton transfer (shuttle) in keto-enol tautomerism is done with Density Functional Theory using Gaussian 03/09? Please give some references.

11 December 2015 1,660 2 View

How to add missing citation?

Dear colleagues, I have found that many authors have a concern regarding their missing citation in RG because often citation in RG is lower than google scholars. I also missed some citation...

26 February 2021 928 6 View

What information can be had from raman at higher wavenumber?

i have recorded raman spectra of strontium oxide thin film. the spectra were recorded in the range 400 to 4000 cm-1. i have reference to peaks upto 1000cm-1. but i couldn't find literature for...

26 February 2021 2,499 1 View

Centrality measures computation in Biblioshiny/ Vosviewer?

26 February 2021 7,279 2 View

How can I find a Raman spectrum wavenumber corresponding to what compound?

I have several Raman spectra with very distinct peaks at certain wavenumbers, such as 277, 359, 466, 583, 623, 686, and 795cm-1. How can I identify them to what compound(s)? The RRUFF and others...

24 February 2021 363 3 View

How can I simulate the optical absorption spectrum of a biomaterial (like DNA or protein) in COMSOL?

I need to simulate the optical properties of a biomaterial, namely DNA, in COMSOL. Basically I need to simulate the IR absorption spectrum of a cylinder filled with a 'concentration' of DNA. I am...

21 February 2021 3,043 3 View

How to open an old ".MTS" file containing spectroscopic data?

Hi supreme hive-mind of the internet, we have some old *.MTS files that are supposed to contain spectroscopic data, probably some coordinates and a long list of single line spectra. Basically,...

16 February 2021 9,385 2 View

Could we interpret the intensity of the peaks of the FTIR spectrum correlating to the concentration of some compound?

If we analyze the extract of two plants from the same species (for example) and there are very similarities between the two IR spectra except for the intensity of one peak at the same wavenumber....

05 February 2021 2,630 5 View

Identical spectra for L- and D-peptides after they self-assemble?

Hi dear all, I need advice. I have two peptides with the same sequence but one consists of L-amino acids only and the other consists of D-amino acids only. when they self-assemble in aqueous...

03 February 2021 2,032 3 View

How to prepare a liquid sample for FTIR spectrum?

I have a ethanol-water 50% extract of mango peel. I purified mangiferin from the extract with filtration and precipitation. so i obtained a low concentrated extract which i want to se the IR...

24 January 2021 8,880 7 View

What does the intensity of peaks in FTIR spectrum indicates?

Is it possible to conclude that increasing the intensity of FT-IR peaks represents an increment of functional groups or interaction between functional groups? Any suggestion would be highly...

20 January 2021 7,683 3 View